XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 3-Mar-04 18:09:03 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_9.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_9.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_9.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_9.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/celegans5073/9valid/c192/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE: 3-Mar-04 17:53:48 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1385(MAXA= 36000) NBOND= 1392(MAXB= 36000) NTHETA= 2526(MAXT= 36000) NGRP= 92(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/lytle/celegans5073/9valid/c192/analyzed_input/analyzed_9." COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 703.889 COOR>REMARK E-NOE_restraints: 20.4798 COOR>REMARK E-CDIH_restraints: 2.21629 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.537815E-02 COOR>REMARK RMS-CDIH_restraints: 0.564896 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 2 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: 3-Mar-04 18:01:14 created by user: COOR>ATOM 1 HA MET 1 2.621 0.927 -1.317 1.00 0.00 COOR>ATOM 2 CB MET 1 3.060 -1.169 -1.248 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: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:03:37 $ X-PLOR>!$RCSfile: waterrefine9.log,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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 16.987000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -16.269000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.073000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -34.201000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.654000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -35.023000 X-PLOR>evaluate ($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= 2033(MAXA= 36000) NBOND= 1824(MAXB= 36000) NTHETA= 2742(MAXT= 36000) NGRP= 308(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1427(MAXA= 36000) NBOND= 1420(MAXB= 36000) NTHETA= 2540(MAXT= 36000) NGRP= 106(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2075(MAXA= 36000) NBOND= 1852(MAXB= 36000) NTHETA= 2756(MAXT= 36000) NGRP= 322(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1556(MAXA= 36000) NBOND= 1506(MAXB= 36000) NTHETA= 2583(MAXT= 36000) NGRP= 149(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2204(MAXA= 36000) NBOND= 1938(MAXB= 36000) NTHETA= 2799(MAXT= 36000) NGRP= 365(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1577(MAXA= 36000) NBOND= 1520(MAXB= 36000) NTHETA= 2590(MAXT= 36000) NGRP= 156(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2225(MAXA= 36000) NBOND= 1952(MAXB= 36000) NTHETA= 2806(MAXT= 36000) NGRP= 372(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1577(MAXA= 36000) NBOND= 1520(MAXB= 36000) NTHETA= 2590(MAXT= 36000) NGRP= 156(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2225(MAXA= 36000) NBOND= 1952(MAXB= 36000) NTHETA= 2806(MAXT= 36000) NGRP= 372(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1697(MAXA= 36000) NBOND= 1600(MAXB= 36000) NTHETA= 2630(MAXT= 36000) NGRP= 196(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2345(MAXA= 36000) NBOND= 2032(MAXB= 36000) NTHETA= 2846(MAXT= 36000) NGRP= 412(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1883(MAXA= 36000) NBOND= 1724(MAXB= 36000) NTHETA= 2692(MAXT= 36000) NGRP= 258(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2531(MAXA= 36000) NBOND= 2156(MAXB= 36000) NTHETA= 2908(MAXT= 36000) NGRP= 474(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1973(MAXA= 36000) NBOND= 1784(MAXB= 36000) NTHETA= 2722(MAXT= 36000) NGRP= 288(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2621(MAXA= 36000) NBOND= 2216(MAXB= 36000) NTHETA= 2938(MAXT= 36000) NGRP= 504(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1973(MAXA= 36000) NBOND= 1784(MAXB= 36000) NTHETA= 2722(MAXT= 36000) NGRP= 288(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2621(MAXA= 36000) NBOND= 2216(MAXB= 36000) NTHETA= 2938(MAXT= 36000) NGRP= 504(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2027(MAXA= 36000) NBOND= 1820(MAXB= 36000) NTHETA= 2740(MAXT= 36000) NGRP= 306(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2675(MAXA= 36000) NBOND= 2252(MAXB= 36000) NTHETA= 2956(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2141(MAXA= 36000) NBOND= 1896(MAXB= 36000) NTHETA= 2778(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2789(MAXA= 36000) NBOND= 2328(MAXB= 36000) NTHETA= 2994(MAXT= 36000) NGRP= 560(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2159(MAXA= 36000) NBOND= 1908(MAXB= 36000) NTHETA= 2784(MAXT= 36000) NGRP= 350(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2807(MAXA= 36000) NBOND= 2340(MAXB= 36000) NTHETA= 3000(MAXT= 36000) NGRP= 566(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2159(MAXA= 36000) NBOND= 1908(MAXB= 36000) NTHETA= 2784(MAXT= 36000) NGRP= 350(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2807(MAXA= 36000) NBOND= 2340(MAXB= 36000) NTHETA= 3000(MAXT= 36000) NGRP= 566(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2159(MAXA= 36000) NBOND= 1908(MAXB= 36000) NTHETA= 2784(MAXT= 36000) NGRP= 350(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2807(MAXA= 36000) NBOND= 2340(MAXB= 36000) NTHETA= 3000(MAXT= 36000) NGRP= 566(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2159(MAXA= 36000) NBOND= 1908(MAXB= 36000) NTHETA= 2784(MAXT= 36000) NGRP= 350(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2807(MAXA= 36000) NBOND= 2340(MAXB= 36000) NTHETA= 3000(MAXT= 36000) NGRP= 566(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2159(MAXA= 36000) NBOND= 1908(MAXB= 36000) NTHETA= 2784(MAXT= 36000) NGRP= 350(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2807(MAXA= 36000) NBOND= 2340(MAXB= 36000) NTHETA= 3000(MAXT= 36000) NGRP= 566(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2159(MAXA= 36000) NBOND= 1908(MAXB= 36000) NTHETA= 2784(MAXT= 36000) NGRP= 350(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2807(MAXA= 36000) NBOND= 2340(MAXB= 36000) NTHETA= 3000(MAXT= 36000) NGRP= 566(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2366(MAXA= 36000) NBOND= 2046(MAXB= 36000) NTHETA= 2853(MAXT= 36000) NGRP= 419(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3014(MAXA= 36000) NBOND= 2478(MAXB= 36000) NTHETA= 3069(MAXT= 36000) NGRP= 635(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2555(MAXA= 36000) NBOND= 2172(MAXB= 36000) NTHETA= 2916(MAXT= 36000) NGRP= 482(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3203(MAXA= 36000) NBOND= 2604(MAXB= 36000) NTHETA= 3132(MAXT= 36000) NGRP= 698(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2615(MAXA= 36000) NBOND= 2212(MAXB= 36000) NTHETA= 2936(MAXT= 36000) NGRP= 502(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3263(MAXA= 36000) NBOND= 2644(MAXB= 36000) NTHETA= 3152(MAXT= 36000) NGRP= 718(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2615(MAXA= 36000) NBOND= 2212(MAXB= 36000) NTHETA= 2936(MAXT= 36000) NGRP= 502(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3263(MAXA= 36000) NBOND= 2644(MAXB= 36000) NTHETA= 3152(MAXT= 36000) NGRP= 718(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2828(MAXA= 36000) NBOND= 2354(MAXB= 36000) NTHETA= 3007(MAXT= 36000) NGRP= 573(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3476(MAXA= 36000) NBOND= 2786(MAXB= 36000) NTHETA= 3223(MAXT= 36000) NGRP= 789(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2858(MAXA= 36000) NBOND= 2374(MAXB= 36000) NTHETA= 3017(MAXT= 36000) NGRP= 583(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3506(MAXA= 36000) NBOND= 2806(MAXB= 36000) NTHETA= 3233(MAXT= 36000) NGRP= 799(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3008(MAXA= 36000) NBOND= 2474(MAXB= 36000) NTHETA= 3067(MAXT= 36000) NGRP= 633(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3656(MAXA= 36000) NBOND= 2906(MAXB= 36000) NTHETA= 3283(MAXT= 36000) NGRP= 849(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3008(MAXA= 36000) NBOND= 2474(MAXB= 36000) NTHETA= 3067(MAXT= 36000) NGRP= 633(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3656(MAXA= 36000) NBOND= 2906(MAXB= 36000) NTHETA= 3283(MAXT= 36000) NGRP= 849(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3098(MAXA= 36000) NBOND= 2534(MAXB= 36000) NTHETA= 3097(MAXT= 36000) NGRP= 663(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3746(MAXA= 36000) NBOND= 2966(MAXB= 36000) NTHETA= 3313(MAXT= 36000) NGRP= 879(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3275(MAXA= 36000) NBOND= 2652(MAXB= 36000) NTHETA= 3156(MAXT= 36000) NGRP= 722(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3923(MAXA= 36000) NBOND= 3084(MAXB= 36000) NTHETA= 3372(MAXT= 36000) NGRP= 938(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3515(MAXA= 36000) NBOND= 2812(MAXB= 36000) NTHETA= 3236(MAXT= 36000) NGRP= 802(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4163(MAXA= 36000) NBOND= 3244(MAXB= 36000) NTHETA= 3452(MAXT= 36000) NGRP= 1018(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3515(MAXA= 36000) NBOND= 2812(MAXB= 36000) NTHETA= 3236(MAXT= 36000) NGRP= 802(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4163(MAXA= 36000) NBOND= 3244(MAXB= 36000) NTHETA= 3452(MAXT= 36000) NGRP= 1018(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3515(MAXA= 36000) NBOND= 2812(MAXB= 36000) NTHETA= 3236(MAXT= 36000) NGRP= 802(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4163(MAXA= 36000) NBOND= 3244(MAXB= 36000) NTHETA= 3452(MAXT= 36000) NGRP= 1018(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3515(MAXA= 36000) NBOND= 2812(MAXB= 36000) NTHETA= 3236(MAXT= 36000) NGRP= 802(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4163(MAXA= 36000) NBOND= 3244(MAXB= 36000) NTHETA= 3452(MAXT= 36000) NGRP= 1018(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3515(MAXA= 36000) NBOND= 2812(MAXB= 36000) NTHETA= 3236(MAXT= 36000) NGRP= 802(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4163(MAXA= 36000) NBOND= 3244(MAXB= 36000) NTHETA= 3452(MAXT= 36000) NGRP= 1018(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3515(MAXA= 36000) NBOND= 2812(MAXB= 36000) NTHETA= 3236(MAXT= 36000) NGRP= 802(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4163(MAXA= 36000) NBOND= 3244(MAXB= 36000) NTHETA= 3452(MAXT= 36000) NGRP= 1018(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3515(MAXA= 36000) NBOND= 2812(MAXB= 36000) NTHETA= 3236(MAXT= 36000) NGRP= 802(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4163(MAXA= 36000) NBOND= 3244(MAXB= 36000) NTHETA= 3452(MAXT= 36000) NGRP= 1018(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3524(MAXA= 36000) NBOND= 2818(MAXB= 36000) NTHETA= 3239(MAXT= 36000) NGRP= 805(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4172(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 1021(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3524(MAXA= 36000) NBOND= 2818(MAXB= 36000) NTHETA= 3239(MAXT= 36000) NGRP= 805(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4172(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 1021(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3524(MAXA= 36000) NBOND= 2818(MAXB= 36000) NTHETA= 3239(MAXT= 36000) NGRP= 805(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4172(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 1021(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3626(MAXA= 36000) NBOND= 2886(MAXB= 36000) NTHETA= 3273(MAXT= 36000) NGRP= 839(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4274(MAXA= 36000) NBOND= 3318(MAXB= 36000) NTHETA= 3489(MAXT= 36000) NGRP= 1055(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3797(MAXA= 36000) NBOND= 3000(MAXB= 36000) NTHETA= 3330(MAXT= 36000) NGRP= 896(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4445(MAXA= 36000) NBOND= 3432(MAXB= 36000) NTHETA= 3546(MAXT= 36000) NGRP= 1112(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3851(MAXA= 36000) NBOND= 3036(MAXB= 36000) NTHETA= 3348(MAXT= 36000) NGRP= 914(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4499(MAXA= 36000) NBOND= 3468(MAXB= 36000) NTHETA= 3564(MAXT= 36000) NGRP= 1130(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3851(MAXA= 36000) NBOND= 3036(MAXB= 36000) NTHETA= 3348(MAXT= 36000) NGRP= 914(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4499(MAXA= 36000) NBOND= 3468(MAXB= 36000) NTHETA= 3564(MAXT= 36000) NGRP= 1130(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3896(MAXA= 36000) NBOND= 3066(MAXB= 36000) NTHETA= 3363(MAXT= 36000) NGRP= 929(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4544(MAXA= 36000) NBOND= 3498(MAXB= 36000) NTHETA= 3579(MAXT= 36000) NGRP= 1145(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3983(MAXA= 36000) NBOND= 3124(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4631(MAXA= 36000) NBOND= 3556(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) VECTOR: minimum of selected elements = 1386.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1385 atoms have been selected out of 4025 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/celegans5073/9valid/c192/input/1xxx_noe.tbl opened. NOE>! Converted from 1xxx.noe (AQUA version 3.2) NOE> NOE>assign (resid 84 and name HA ) (resid 84 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 14 and name HA ) (resid 14 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 62 and name HA ) (resid 62 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HA ) (resid 57 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB1 ) (resid 69 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 2 and name HA ) (resid 3 and name HB# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 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 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HA ) (resid 23 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HA ) (resid 6 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 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 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 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 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HB ) (resid 12 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 12 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 12 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 13 and name HN ) (resid 13 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 14 and name HB ) (resid 16 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 21 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 21 and name HA ) (resid 22 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 26 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 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 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 24 and name HA ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 26 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HA ) (resid 27 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 5.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HA ) (resid 33 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 34 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HB2 ) (resid 35 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 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 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HA ) (resid 41 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 40 and name HA2 ) (resid 41 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 40 and name HA1 ) (resid 41 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HN ) (resid 41 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HA ) (resid 41 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 42 and name HB ) (resid 44 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HA ) (resid 44 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 45 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB2 ) (resid 47 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HA ) (resid 46 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HA ) (resid 46 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 48 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 50 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 49 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 50 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HA ) (resid 80 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HA ) (resid 50 and name HB2 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HA ) (resid 50 and name HB1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB2 ) (resid 52 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HN ) (resid 51 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB1 ) (resid 52 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 54 and name HN ) (resid 54 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 55 and name HN ) (resid 55 and name HA ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HN ) (resid 56 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HA ) (resid 59 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HB2 ) (resid 58 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HN ) (resid 58 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 59 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 59 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 59 and name HA1 ) (resid 60 and name HB# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 59 and name HA2 ) (resid 60 and name HB# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 61 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 62 and name HB ) (resid 63 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HA ) (resid 64 and name HA1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HA ) (resid 64 and name HA2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HN ) (resid 64 and name HA2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 71 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 71 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HB2 ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 71 and name HB2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 71 and name HB1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 73 and name HA ) (resid 74 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 73 and name HN ) (resid 73 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB1 ) (resid 75 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 75 and name HA ) (resid 75 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 75 and name HA ) (resid 75 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HA ) (resid 75 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 78 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HN ) (resid 79 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HB ) (resid 10 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HN ) (resid 80 and name HA ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HA ) (resid 81 and name HA ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 81 and name HA ) (resid 82 and name HB ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 81 and name HA ) (resid 82 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HN ) (resid 83 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HB2 ) (resid 84 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HN ) (resid 83 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HB1 ) (resid 84 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HN ) (resid 86 and name HA# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 90 and name HN ) (resid 90 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 90 and name HN ) (resid 90 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HA ) (resid 77 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 52 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB1 ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB2 ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 36 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HB1 ) (resid 35 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HB2 ) (resid 71 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB2 ) (resid 66 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HA ) (resid 32 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 30 and name HA ) (resid 33 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HA ) (resid 37 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 36 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 35 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 68 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB1 ) (resid 66 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB2 ) (resid 24 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HB ) (resid 5 and name HA ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 8 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 8 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HB2 ) (resid 9 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HB1 ) (resid 9 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HN ) (resid 77 and name HB# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 44 and name HA ) (resid 44 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 73 and name HA ) (resid 77 and name HB# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 57 and name HA ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HA ) (resid 37 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HA ) (resid 50 and name HG ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HA ) (resid 61 and name HG ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HA ) (resid 26 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HA ) (resid 3 and name HG2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HA ) (resid 58 and name HE1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB2 ) (resid 73 and name HB ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HG ) (resid 73 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 68 and name HB2 ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 68 and name HB2 ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 68 and name HB1 ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 68 and name HG ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 68 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 68 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA1 ) (resid 67 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA1 ) (resid 67 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA2 ) (resid 67 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HA ) (resid 3 and name HG1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG1 ) (resid 4 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HB ) (resid 21 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HB ) (resid 21 and name HD# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB2 ) (resid 7 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB1 ) (resid 7 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 7 and name HG ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HB ) (resid 18 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HB ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG12 ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG11 ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 15 and name HB# ) (resid 16 and name HD# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HD1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HD2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HD2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HA ) (resid 17 and name HD1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HD1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HA ) (resid 17 and name HD2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HD# ) (resid 17 and name HD1 ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HN ) (resid 17 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HN ) (resid 17 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 18 and name HG# ) (resid 19 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 18 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 19 and name HN ) (resid 19 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 19 and name HN ) (resid 19 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HA ) (resid 20 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 20 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 21 and name HN ) (resid 21 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 20 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HA ) (resid 20 and name HD1 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HD1 ) (resid 21 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 21 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 21 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 21 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 21 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 21 and name HA ) (resid 21 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 21 and name HN ) (resid 21 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 21 and name HG# ) (resid 22 and name HN ) 0.000 0.000 5.790 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 21 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HA ) (resid 23 and name HD2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HA ) (resid 23 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HA ) (resid 23 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HA ) (resid 23 and name HD1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA2 ) (resid 67 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HD# ) (resid 23 and name HD2 ) 0.000 0.000 6.590 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HD# ) (resid 23 and name HD1 ) 0.000 0.000 6.590 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HG1 ) (resid 26 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HG2 ) (resid 26 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 24 and name HA ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HD1 ) (resid 26 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG2 ) (resid 31 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG2 ) (resid 27 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 26 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG1 ) (resid 31 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG1 ) (resid 27 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HD1 ) (resid 26 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HD2 ) (resid 26 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HA ) (resid 26 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB1 ) (resid 64 and name HA2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HG ) (resid 29 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 28 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HG ) (resid 32 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 32 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 32 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HB2 ) (resid 33 and name HE1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HB2 ) (resid 33 and name HE2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HB1 ) (resid 33 and name HE1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HA ) (resid 33 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HG# ) (resid 34 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 33 and name HD2 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HD2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HA ) (resid 34 and name HD2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HA ) (resid 34 and name HD1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 34 and name HG2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 34 and name HG1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HG1 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HG2 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HB2 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 35 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 35 and name HG ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG2 ) (resid 42 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG1 ) (resid 42 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB2 ) (resid 42 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HG ) (resid 38 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HG ) (resid 38 and name HA ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB2 ) (resid 85 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB1 ) (resid 85 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG2 ) (resid 82 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG2 ) (resid 47 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE2 ) (resid 46 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE1 ) (resid 46 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE1 ) (resid 46 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HN ) (resid 46 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HA ) (resid 47 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HA ) (resid 47 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 47 and name HG2 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 80 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 80 and name HD2 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 80 and name HD2 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HG2 ) (resid 50 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 49 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 49 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 77 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 50 and name HG ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 51 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 77 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 77 and name HB# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 56 and name HG2 ) (resid 57 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HG1 ) (resid 57 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 57 and name HA ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HB1 ) 0.000 0.000 7.470 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HG ) (resid 58 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HA ) (resid 58 and name HD# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HA ) (resid 58 and name HE2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB2 ) (resid 58 and name HE2 ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB1 ) (resid 58 and name HE2 ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HE1 ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HE2 ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HD# ) (resid 77 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HN ) (resid 58 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 58 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HA ) (resid 58 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HG1 ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HN ) (resid 58 and name HG1 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HA ) (resid 58 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HG2 ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HN ) (resid 58 and name HG2 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HG ) (resid 59 and name HA1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HG ) (resid 59 and name HA2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HN ) (resid 60 and name HG1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HG1 ) (resid 61 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 60 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HG2 ) (resid 61 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 61 and name HG ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HB# ) (resid 64 and name HA1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB2 ) (resid 64 and name HA1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB1 ) (resid 64 and name HA1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HB# ) (resid 64 and name HA2 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB2 ) (resid 64 and name HA2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB2 ) (resid 64 and name HA1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB2 ) (resid 64 and name HA2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD22 ) (resid 64 and name HA2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD21 ) (resid 65 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB2 ) (resid 78 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 66 and name HN ) (resid 66 and name HG2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HN ) (resid 66 and name HG1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HA ) (resid 69 and name HD# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 69 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 66 and name HN ) (resid 71 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HG ) (resid 72 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 71 and name HG ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HA ) (resid 71 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 71 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 73 and name HA ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 73 and name HB ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB1 ) (resid 73 and name HB ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HG2 ) (resid 75 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HG1 ) (resid 75 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HD2 ) (resid 75 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HD1 ) (resid 75 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HN ) (resid 57 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 75 and name HA ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB1 ) (resid 76 and name HA2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB1 ) (resid 76 and name HA1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 78 and name HG1 ) (resid 79 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 80 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 80 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB2 ) (resid 58 and name HB1 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB1 ) (resid 58 and name HB1 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 69 and name HA ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 79 and name HA ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD2 ) (resid 48 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB2 ) (resid 71 and name HG ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HD1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HD1 ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HD2 ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB1 ) (resid 71 and name HG ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 33 and name HD1 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 34 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HA ) (resid 66 and name HG2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HA ) (resid 66 and name HG1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB2 ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 71 and name HG ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 32 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 32 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 80 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB1 ) (resid 42 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB1 ) (resid 78 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 83 and name HB2 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HB2 ) (resid 78 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HB1 ) (resid 78 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 73 and name HA ) (resid 77 and name HE# ) 0.000 0.000 7.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG1 ) (resid 43 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG2 ) (resid 43 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB2 ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 51 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 80 and name HB1 ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HG2 ) (resid 59 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HG1 ) (resid 59 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HA ) (resid 80 and name HD2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HA ) (resid 61 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 82 and name HB ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HB ) (resid 22 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HA ) (resid 9 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 35 and name HA ) (resid 35 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 35 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 37 and name HA ) (resid 37 and name HD2# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 37 and name HA ) (resid 37 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 57 and name HA ) (resid 57 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 57 and name HA ) (resid 57 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 61 and name HA ) (resid 61 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 71 and name HA ) (resid 71 and name HD2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 71 and name HA ) (resid 71 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 68 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 68 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 28 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 7 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 68 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 68 and name HD2# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 5 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 24 and name HN ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 23 and name HA ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 23 and name HA ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 21 and name HD# ) 0.000 0.000 6.850 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB2 ) (resid 7 and name HD2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB1 ) (resid 7 and name HD1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB2 ) (resid 7 and name HD1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB1 ) (resid 7 and name HD2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 7 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD2# ) (resid 8 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 7 and name HD1# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD1# ) (resid 8 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG2# ) (resid 10 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 22 and name HE# ) 0.000 0.000 7.850 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 22 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 79 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 10 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 20 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 39 and name HA ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 14 and name HN ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 80 and name HA ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 12 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 81 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB2 ) (resid 82 and name HG1# ) 0.000 0.000 9.180 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB1 ) (resid 82 and name HG1# ) 0.000 0.000 9.180 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 13 and name HB# ) (resid 14 and name HB ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 13 and name HB# ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG2# ) (resid 18 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG2# ) (resid 18 and name HB# ) 0.000 0.000 7.000 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 20 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 21 and name HB2 ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 21 and name HB1 ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 21 and name HD# ) 0.000 0.000 6.850 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB2 ) (resid 68 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB1 ) (resid 68 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 23 and name HG1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 23 and name HG2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 69 and name HB2 ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 68 and name HB2 ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HA ) (resid 24 and name HB# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 4 and name HA ) (resid 24 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 23 and name HA ) (resid 24 and name HB# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 24 and name HB# ) 0.000 0.000 7.860 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 26 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 24 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG2 ) (resid 68 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG2 ) (resid 68 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB2 ) (resid 68 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB1 ) (resid 68 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB1 ) (resid 68 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD1# ) (resid 64 and name HA1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD2# ) (resid 64 and name HA1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD2# ) (resid 61 and name HB2 ) 0.000 0.000 6.450 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD1# ) (resid 61 and name HA ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD1# ) (resid 64 and name HA2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 28 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD2# ) (resid 29 and name HN ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HD# ) (resid 31 and name HD2# ) 0.000 0.000 8.080 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 31 and name HD2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 35 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 35 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 35 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HA ) (resid 41 and name HG2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB1 ) (resid 43 and name HG1# ) 0.000 0.000 7.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG1 ) (resid 43 and name HG2# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG2 ) (resid 43 and name HG1# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 37 and name HD1# ) (resid 38 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HD2# ) (resid 38 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HN ) (resid 37 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 42 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 83 and name HA ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 83 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HB2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HA ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HN ) (resid 43 and name HG1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 43 and name HN ) (resid 43 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 43 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HG1# ) (resid 44 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HA ) (resid 84 and name HG1# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HB1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB1 ) (resid 84 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB2 ) (resid 84 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB2 ) (resid 48 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG2 ) (resid 48 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD1 ) (resid 82 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD1 ) (resid 84 and name HG2# ) 0.000 0.000 8.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD2 ) (resid 84 and name HG2# ) 0.000 0.000 8.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD2 ) (resid 82 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB1 ) (resid 84 and name HG2# ) 0.000 0.000 8.310 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB2 ) (resid 84 and name HG2# ) 0.000 0.000 8.310 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 48 and name HD1# ) (resid 81 and name HB# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB1 ) (resid 48 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE1 ) (resid 48 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE2 ) (resid 48 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 48 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 48 and name HG2# ) (resid 61 and name HG ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HG2# ) (resid 81 and name HA ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HD1# ) (resid 82 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HD1# ) (resid 81 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HD1# ) (resid 49 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HG2# ) (resid 61 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HG2# ) (resid 80 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 79 and name HD1# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD1# ) (resid 59 and name HA1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD1# ) (resid 59 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HN ) (resid 57 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD1# ) (resid 58 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD2# ) (resid 59 and name HA1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HD2# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HE21 ) (resid 57 and name HD2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD1# ) (resid 59 and name HA2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD2# ) (resid 59 and name HA2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HG1 ) (resid 62 and name HG2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 60 and name HG2 ) (resid 62 and name HG2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 60 and name HB# ) (resid 62 and name HG2# ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD1# ) (resid 61 and name HB2 ) 0.000 0.000 6.450 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD1# ) (resid 61 and name HB1 ) 0.000 0.000 6.450 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HA ) (resid 61 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 61 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 61 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB1 ) (resid 65 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 63 and name HA ) (resid 65 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD22 ) (resid 65 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 71 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD1# ) (resid 72 and name HA2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD1# ) (resid 72 and name HA1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HG2# ) (resid 81 and name HB# ) 0.000 0.000 6.660 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 50 and name HA ) (resid 79 and name HG2# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 79 and name HG2# ) (resid 81 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HD1# ) (resid 80 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HG2# ) (resid 81 and name HA ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HD1# ) (resid 81 and name HA ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB1 ) (resid 84 and name HG1# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB1 ) (resid 84 and name HG2# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB2 ) (resid 65 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 45 and name HA ) (resid 84 and name HG2# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD2# ) (resid 64 and name HA2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 79 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB2 ) (resid 71 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB2 ) (resid 43 and name HG1# ) 0.000 0.000 7.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG1 ) (resid 48 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB2 ) (resid 84 and name HG2# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB2 ) (resid 43 and name HG2# ) 0.000 0.000 7.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB1 ) (resid 71 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 83 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 71 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 69 and name HB1 ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD2# ) (resid 61 and name HA ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 20 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 24 and name HN ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HG2# ) (resid 78 and name HD1 ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HG2# ) (resid 78 and name HD2 ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 68 and name HB1 ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 57 and name HD2# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 84 and name HG1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 38 and name HG1# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HA ) (resid 79 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB2 ) (resid 31 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB2 ) (resid 31 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB1 ) (resid 31 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB1 ) (resid 31 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HG2 ) (resid 57 and name HD2# ) 0.000 0.000 8.990 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HG1 ) (resid 57 and name HD2# ) 0.000 0.000 8.990 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 57 and name HD2# ) 0.000 0.000 9.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 57 and name HD2# ) 0.000 0.000 9.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 80 and name HA ) (resid 81 and name HB# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 79 and name HG2# ) (resid 80 and name HA ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB2 ) (resid 82 and name HG1# ) 0.000 0.000 8.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB1 ) (resid 82 and name HG1# ) 0.000 0.000 8.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 10 and name HG2# ) (resid 80 and name HE1 ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB1 ) (resid 25 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB2 ) (resid 25 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HA ) (resid 25 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HN ) (resid 81 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HB1 ) (resid 81 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HN ) (resid 81 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HB2 ) (resid 81 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HA ) (resid 80 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB1 ) (resid 47 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 83 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 49 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 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 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 24 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HA ) (resid 24 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HN ) (resid 4 and name HA ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HA ) (resid 61 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 61 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 61 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 21 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB2 ) (resid 7 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB1 ) (resid 7 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 20 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HN ) (resid 75 and name HA ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 2.460 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 5 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 22 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 23 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 5 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HN ) (resid 84 and name HB ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 26 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA1 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA2 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HN ) (resid 26 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 68 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HN ) (resid 30 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 30 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB2 ) (resid 13 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB1 ) (resid 13 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HN ) (resid 22 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HN ) (resid 22 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 22 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 87 and name HA# ) (resid 89 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 75 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 18 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HA ) (resid 18 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB1 ) (resid 46 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB2 ) (resid 46 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 21 and name HN ) (resid 21 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 21 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 21 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HN ) (resid 60 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 64 and name HA2 ) (resid 66 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 52 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 58 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 34 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HA ) (resid 34 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HN ) (resid 64 and name HA1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 82 and name HN ) (resid 82 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB2 ) (resid 69 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 65 and name HN ) (resid 66 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 68 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HA ) (resid 32 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 32 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HA ) (resid 33 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB2 ) (resid 75 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HA ) (resid 75 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HB ) (resid 44 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 82 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HN ) (resid 85 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HA ) (resid 85 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HB ) (resid 85 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HB2 ) (resid 85 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HB1 ) (resid 85 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 2 and name HN ) (resid 2 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 45 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HB1 ) (resid 67 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HB2 ) (resid 67 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HB1 ) (resid 62 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 62 and name HN ) (resid 62 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HB2 ) (resid 62 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HB ) (resid 41 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 76 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 76 and name HN ) (resid 77 and name HB# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB1 ) (resid 64 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB2 ) (resid 64 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HA ) (resid 14 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HB ) (resid 42 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HB ) (resid 11 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HN ) (resid 80 and name HA ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HA ) (resid 87 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HB1 ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB2 ) (resid 59 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HN ) (resid 59 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 9 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HA ) (resid 28 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 66 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 33 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HN ) (resid 78 and name HA ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 54 and name HN ) (resid 54 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 59 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 22 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HN ) (resid 24 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HN ) (resid 81 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 21 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HN ) (resid 32 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HN ) (resid 31 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 61 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 69 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 68 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HA ) (resid 76 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 76 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HA ) (resid 82 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HA ) (resid 85 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HA ) (resid 22 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HN ) (resid 79 and name HA ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HN ) (resid 51 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HB1 ) (resid 58 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 64 and name HA1 ) (resid 66 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 72 and name HN ) (resid 73 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HB1 ) (resid 71 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HB ) (resid 80 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 81 and name HN ) (resid 82 and name HB ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 88 and name HB# ) (resid 90 and name HN ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 87 and name HA# ) (resid 90 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HN ) (resid 11 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 19 and name HA ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 68 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HA ) (resid 18 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 17 and name HA ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 13 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB1 ) (resid 24 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HB# ) (resid 25 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HB ) (resid 81 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HD2 ) (resid 81 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HN ) (resid 80 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 80 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 78 and name HG2 ) (resid 79 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG1 ) (resid 47 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 47 and name HG1 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 57 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 80 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HB# ) (resid 24 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 24 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HN ) (resid 3 and name HG2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HB ) (resid 61 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 19 and name HG2 ) (resid 20 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 48 and name HG12 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 48 and name HG11 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 60 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD1 ) (resid 48 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HN ) (resid 7 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HN ) (resid 21 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 69 and name HD# ) (resid 70 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HN ) (resid 66 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB1 ) (resid 84 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB2 ) (resid 84 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 26 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 89 and name HN ) (resid 89 and name HG# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 77 and name HN ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 18 and name HN ) (resid 18 and name HG# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 89 and name HG# ) (resid 90 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 73 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HD# ) (resid 71 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HD2 ) (resid 21 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HN ) (resid 60 and name HG2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 78 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HN ) (resid 66 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 58 and name HG2 ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 52 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HN ) (resid 29 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG1 ) (resid 82 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 32 and name HG2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 32 and name HG1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 32 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HD# ) (resid 33 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 80 and name HE1 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HD# ) (resid 67 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 67 and name HG ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 83 and name HB1 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 54 and name HB2 ) (resid 56 and name HE21 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG1 ) (resid 41 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 88 and name HN ) (resid 88 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD21 ) (resid 64 and name HA2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD21 ) (resid 64 and name HA1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD22 ) (resid 65 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HN ) (resid 29 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD22 ) (resid 64 and name HA1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD22 ) (resid 64 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HG ) (resid 76 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 76 and name HN ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 76 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 49 and name HE21 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 49 and name HE22 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HN ) (resid 80 and name HE1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 53 and name HN ) (resid 77 and name HE# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 57 and name HG ) (resid 59 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HG ) (resid 58 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 58 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 32 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 32 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HG1 ) (resid 50 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 89 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 88 and name HD22 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 83 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 89 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 22 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 83 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 88 and name HD22 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HN ) (resid 16 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 21 and name HN ) (resid 22 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 21 and name HN ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HN ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 24 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD22 ) (resid 65 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD21 ) (resid 65 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 68 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 68 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 69 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 73 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 78 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HE1 ) (resid 81 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HN ) (resid 5 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 88 and name HA ) (resid 88 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 88 and name HA ) (resid 88 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 88 and name HN ) (resid 88 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG2 ) (resid 4 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 82 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 34 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 32 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG2 ) (resid 41 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HG ) (resid 62 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 71 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 71 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HG ) (resid 77 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 88 and name HN ) (resid 89 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 19 and name HG1 ) (resid 20 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 78 and name HN ) (resid 78 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD21 ) (resid 64 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HN ) (resid 3 and name HG1 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 78 and name HN ) (resid 78 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 58 and name HG1 ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HN ) (resid 78 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 54 and name HB1 ) (resid 56 and name HE21 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HG ) (resid 68 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HG ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 67 and name HG ) (resid 70 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 27 and name HG ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HG ) (resid 28 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HG ) (resid 29 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HG ) (resid 30 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HG2# ) (resid 80 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HN ) (resid 79 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 84 and name HG2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 57 and name HN ) (resid 57 and name HD2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 48 and name HG2# ) (resid 49 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 2 and name HG2# ) (resid 3 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HN ) (resid 24 and name HB# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 62 and name HG2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 7 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 48 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG1# ) (resid 5 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD2# ) (resid 63 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 35 and name HD2# ) (resid 36 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 13 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 60 and name HN ) (resid 62 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD1# ) (resid 29 and name HN ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 69 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 35 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 35 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 31 and name HD1# ) (resid 32 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 42 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HG2# ) (resid 12 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 13 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 39 and name HN ) (resid 39 and name HG1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 85 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 37 and name HN ) (resid 37 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 45 and name HN ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 42 and name HG2# ) (resid 45 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 82 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG1# ) (resid 88 and name HD21 ) 0.000 0.000 9.620 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 13 and name HB# ) (resid 88 and name HD21 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG1# ) (resid 88 and name HD22 ) 0.000 0.000 9.620 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD21 ) (resid 65 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HE21 ) (resid 57 and name HD1# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HE22 ) (resid 57 and name HD2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HE22 ) (resid 57 and name HD1# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 14 and name HN ) (resid 14 and name HG2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 42 and name HN ) (resid 42 and name HG2# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 11 and name HN ) (resid 11 and name HG2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 11 and name HN ) (resid 13 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 85 and name HG2# ) (resid 87 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG1# ) (resid 40 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 72 and name HN ) (resid 73 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 72 and name HN ) (resid 73 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD2# ) (resid 59 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD2# ) (resid 58 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 9 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 28 and name HD2# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 31 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 82 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 13 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 13 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 35 and name HD1# ) (resid 36 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HD2# ) (resid 32 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 51 and name HN ) (resid 79 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 80 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 10 and name HG2# ) (resid 81 and name HN ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 13 and name HB# ) (resid 88 and name HD22 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 10 and name HG2# ) (resid 11 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 69 and name HA ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 74 and name HA ) 0.000 0.000 7.110 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 73 and name HB ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 68 and name HB1 ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 6 and name HN ) 0.000 0.000 7.080 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 75 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 69 and name HN ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 15 and name HN ) (resid 16 and name HD# ) 0.000 0.000 6.780 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 77 and name HD# ) (resid 78 and name HN ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 24 and name HA ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 74 and name HA ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HD# ) (resid 17 and name HD2 ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 16 and name HD# ) (resid 18 and name HG# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HD# ) (resid 18 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HE# ) (resid 18 and name HG# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HA ) (resid 22 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HA ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB2 ) (resid 22 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB1 ) (resid 22 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HB1 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HD1 ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB2 ) (resid 22 and name HE# ) 0.000 0.000 6.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB1 ) (resid 22 and name HE# ) 0.000 0.000 6.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 80 and name HB2 ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 80 and name HB1 ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HB2 ) 0.000 0.000 7.470 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 80 and name HB2 ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HA ) 0.000 0.000 7.440 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 73 and name HA ) (resid 77 and name HD# ) 0.000 0.000 6.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HA ) (resid 77 and name HD# ) 0.000 0.000 6.680 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB1 ) (resid 77 and name HD# ) 0.000 0.000 7.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HA ) (resid 77 and name HE# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB2 ) (resid 77 and name HE# ) 0.000 0.000 7.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB2 ) (resid 77 and name HE# ) 0.000 0.000 6.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB1 ) (resid 77 and name HE# ) 0.000 0.000 6.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 80 and name HB2 ) (resid 80 and name HD2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB1 ) (resid 80 and name HE1 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HB1 ) (resid 80 and name HD2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HA ) (resid 80 and name HD2 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB2 ) (resid 80 and name HE1 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HA ) (resid 80 and name HE1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 11 and name HA ) (resid 80 and name HE1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HA ) (resid 80 and name HE1 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HD2 ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB1 ) (resid 77 and name HE# ) 0.000 0.000 7.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB1 ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HN ) (resid 77 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HN ) (resid 77 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB1 ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB2 ) (resid 77 and name HD# ) 0.000 0.000 7.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 53 and name HN ) (resid 77 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 75 and name HN ) 0.000 0.000 7.420 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 55 and name HA ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 51 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 57 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HD# ) (resid 31 and name HD1# ) 0.000 0.000 8.080 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 24 and name HB# ) 0.000 0.000 6.990 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 3 and name HN ) (resid 3 and name HG# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 3 and name HA ) (resid 3 and name HG# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 3 and name HA ) (resid 4 and name HG# ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 3 and name HB# ) (resid 4 and name HG# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG# ) (resid 4 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG# ) (resid 4 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG# ) (resid 5 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG# ) (resid 5 and name HE# ) 0.000 0.000 7.830 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG# ) (resid 24 and name HN ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 3 and name HG# ) (resid 25 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HA ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 5 and name HN ) 0.000 0.000 5.090 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 5 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 6 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 21 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 21 and name HB# ) 0.000 0.000 7.150 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 21 and name HB2 ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 21 and name HB1 ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 21 and name HG# ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 21 and name HD# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 22 and name HN ) 0.000 0.000 7.030 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 22 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 23 and name HA ) 0.000 0.000 4.810 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 23 and name HB# ) 0.000 0.000 8.500 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 23 and name HG# ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 23 and name HG2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG2# ) (resid 23 and name HG1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 23 and name HD# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 4 and name HG# ) (resid 24 and name HN ) 0.000 0.000 5.850 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 5 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 22 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HA ) (resid 7 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB# ) (resid 6 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB# ) (resid 7 and name HG ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 5 and name HB# ) (resid 7 and name HD# ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 7 and name HD# ) 0.000 0.000 10.240 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 68 and name HB# ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 68 and name HD# ) 0.000 0.000 8.690 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 73 and name HG# ) 0.000 0.000 8.620 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HD# ) (resid 75 and name HB# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 68 and name HB# ) 0.000 0.000 6.760 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 68 and name HD# ) 0.000 0.000 9.180 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 73 and name HG# ) 0.000 0.000 10.220 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 5 and name HE# ) (resid 74 and name HD# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 6 and name HN ) (resid 6 and name HB# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 6 and name HN ) (resid 7 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 6 and name HA ) (resid 7 and name HB# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB# ) (resid 20 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB# ) (resid 76 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB# ) (resid 76 and name HA# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB2 ) (resid 76 and name HA2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 6 and name HB2 ) (resid 76 and name HA1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 7 and name HB# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 20 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HN ) (resid 21 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HA ) (resid 8 and name HB# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HB# ) (resid 8 and name HN ) 0.000 0.000 3.650 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HB# ) (resid 22 and name HD# ) 0.000 0.000 7.280 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HB# ) (resid 22 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 21 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 22 and name HN ) 0.000 0.000 7.540 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 22 and name HA ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 8.900 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 75 and name HA ) 0.000 0.000 7.230 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 76 and name HN ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.180 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 77 and name HB# ) 0.000 0.000 8.260 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 78 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 7 and name HD# ) (resid 78 and name HA ) 0.000 0.000 7.970 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 9 and name HG1# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 17 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HN ) (resid 20 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG1# ) (resid 10 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG1# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG1# ) (resid 20 and name HN ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG1# ) (resid 20 and name HB# ) 0.000 0.000 6.470 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HG1# ) (resid 20 and name HG# ) 0.000 0.000 5.980 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 9 and name HD1# ) (resid 20 and name HB# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 10 and name HN ) (resid 80 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 10 and name HG2# ) (resid 78 and name HD# ) 0.000 0.000 5.740 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 11 and name HB ) (resid 39 and name HG# ) 0.000 0.000 6.850 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 11 and name HG2# ) (resid 39 and name HG# ) 0.000 0.000 7.100 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 12 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 12 and name HN ) (resid 82 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB# ) (resid 13 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB# ) (resid 82 and name HG# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB2 ) (resid 82 and name HG2# ) 0.000 0.000 9.180 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HB1 ) (resid 82 and name HG2# ) 0.000 0.000 9.180 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD2# ) (resid 82 and name HA ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD2# ) (resid 82 and name HB ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD2# ) (resid 82 and name HG# ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 82 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 82 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD2# ) (resid 83 and name HB# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 83 and name HB2 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 83 and name HB1 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD2# ) (resid 88 and name HD2# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD21 ) (resid 88 and name HD21 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 12 and name HD22 ) (resid 88 and name HD21 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 13 and name HN ) (resid 82 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 13 and name HA ) (resid 88 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HA ) (resid 17 and name HB# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HA ) (resid 17 and name HD# ) 0.000 0.000 3.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HB# ) (resid 17 and name HD# ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 16 and name HD# ) (resid 17 and name HD# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 18 and name HA ) (resid 19 and name HG# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 18 and name HB# ) (resid 20 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 18 and name HG# ) (resid 20 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 19 and name HN ) (resid 19 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 19 and name HN ) (resid 20 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 19 and name HN ) (resid 20 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 19 and name HB# ) (resid 20 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 19 and name HB# ) (resid 21 and name HN ) 0.000 0.000 5.790 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 20 and name HB# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HN ) (resid 20 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HA ) (resid 20 and name HD# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB# ) (resid 22 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB# ) (resid 22 and name HD# ) 0.000 0.000 7.090 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HB# ) (resid 22 and name HE# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 20 and name HG# ) (resid 21 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HD# ) (resid 21 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 20 and name HD# ) (resid 22 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 22 and name HN ) (resid 22 and name HB# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HA ) (resid 23 and name HG# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HA ) (resid 23 and name HD# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB# ) (resid 23 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB# ) (resid 68 and name HD# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB2 ) (resid 68 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HB1 ) (resid 68 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 22 and name HD# ) (resid 23 and name HD# ) 0.000 0.000 6.450 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 31 and name HD# ) 0.000 0.000 8.930 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 6.800 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 34 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 22 and name HE# ) (resid 35 and name HD# ) 0.000 0.000 9.330 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB# ) (resid 25 and name HN ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HG# ) (resid 24 and name HN ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 23 and name HD# ) (resid 26 and name HB# ) 0.000 0.000 5.860 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 23 and name HD2 ) (resid 26 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 24 and name HN ) (resid 25 and name HA# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 24 and name HN ) (resid 68 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 24 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 68 and name HB# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 68 and name HD# ) 0.000 0.000 7.480 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 24 and name HA ) (resid 69 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 68 and name HB# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 24 and name HB# ) (resid 69 and name HB# ) 0.000 0.000 4.400 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 25 and name HN ) (resid 68 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 25 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA# ) (resid 67 and name HA ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA# ) (resid 67 and name HB# ) 0.000 0.000 4.880 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA# ) (resid 68 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 25 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 26 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 26 and name HG# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 68 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 26 and name HN ) (resid 68 and name HD# ) 0.000 0.000 7.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB# ) (resid 68 and name HG ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB# ) (resid 68 and name HD# ) 0.000 0.000 6.690 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 26 and name HB2 ) (resid 68 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG# ) (resid 27 and name HN ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG# ) (resid 31 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG# ) (resid 68 and name HD# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG1 ) (resid 68 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 26 and name HG1 ) (resid 68 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 30 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 27 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 27 and name HA ) (resid 64 and name HA# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB# ) (resid 29 and name HN ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB# ) (resid 29 and name HB# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB# ) (resid 30 and name HN ) 0.000 0.000 4.830 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB# ) (resid 64 and name HA# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB1 ) (resid 64 and name HA2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB1 ) (resid 64 and name HA1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 27 and name HB# ) (resid 65 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 28 and name HD# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 28 and name HN ) (resid 64 and name HA# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB# ) (resid 30 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HB# ) (resid 64 and name HA# ) 0.000 0.000 4.530 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HG ) (resid 64 and name HA# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HG ) (resid 71 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 29 and name HN ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 31 and name HN ) 0.000 0.000 7.910 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 32 and name HN ) 0.000 0.000 7.850 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 32 and name HE# ) 0.000 0.000 8.790 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 61 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 61 and name HA ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 61 and name HB# ) 0.000 0.000 5.190 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD2# ) (resid 61 and name HB1 ) 0.000 0.000 6.450 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 62 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 62 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 63 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 64 and name HN ) 0.000 0.000 7.730 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 64 and name HA# ) 0.000 0.000 5.580 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 66 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 71 and name HB# ) 0.000 0.000 7.640 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 28 and name HD# ) (resid 71 and name HD# ) 0.000 0.000 10.700 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 29 and name HN ) (resid 64 and name HA# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 29 and name HA ) (resid 33 and name HE# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD2# ) (resid 30 and name HN ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD2# ) (resid 64 and name HA# ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 29 and name HD2# ) (resid 65 and name HA ) 0.000 0.000 5.280 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 30 and name HN ) (resid 30 and name HB# ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 30 and name HN ) (resid 31 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 30 and name HN ) (resid 32 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 30 and name HA ) (resid 33 and name HB# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 30 and name HB# ) (resid 31 and name HN ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 5.750 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 31 and name HN ) (resid 32 and name HG# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 31 and name HA ) (resid 35 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 31 and name HB# ) (resid 33 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HD# ) (resid 33 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HD# ) (resid 34 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HD# ) (resid 35 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 31 and name HD# ) (resid 35 and name HG ) 0.000 0.000 6.020 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 32 and name HE# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 32 and name HN ) (resid 35 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 35 and name HD# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 32 and name HA ) (resid 43 and name HG# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 32 and name HG# ) (resid 33 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE# ) (resid 46 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE# ) (resid 46 and name HB# ) 0.000 0.000 5.860 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE2 ) (resid 46 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 32 and name HE# ) (resid 48 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HB# ) 0.000 0.000 2.810 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HD# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 33 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HN ) (resid 43 and name HG# ) 0.000 0.000 6.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 33 and name HD# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 36 and name HB# ) 0.000 0.000 3.150 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 36 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HA ) (resid 43 and name HG# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 33 and name HB# ) (resid 33 and name HE# ) 0.000 0.000 5.860 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 33 and name HB1 ) (resid 33 and name HE2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 33 and name HG# ) (resid 43 and name HG# ) 0.000 0.000 7.880 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 33 and name HE# ) (resid 34 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 34 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 34 and name HN ) (resid 35 and name HB# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 34 and name HA ) (resid 34 and name HD# ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 34 and name HA ) (resid 34 and name HE# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 34 and name HA ) (resid 37 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 3.370 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HG# ) (resid 34 and name HE# ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 34 and name HG# ) (resid 35 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 34 and name HD# ) (resid 35 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 2.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 35 and name HD# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 39 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 35 and name HN ) (resid 43 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 35 and name HA ) (resid 39 and name HG# ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 35 and name HB# ) (resid 38 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HB# ) (resid 39 and name HG# ) 0.000 0.000 7.910 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 35 and name HD# ) (resid 38 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 35 and name HD# ) (resid 39 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.060 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 36 and name HN ) (resid 43 and name HG# ) 0.000 0.000 7.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 3.350 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB# ) (resid 43 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB# ) (resid 43 and name HG# ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 36 and name HB1 ) (resid 43 and name HG2# ) 0.000 0.000 7.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG# ) (resid 37 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG# ) (resid 40 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG# ) (resid 41 and name HG2# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG# ) (resid 42 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG# ) (resid 42 and name HA ) 0.000 0.000 5.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG# ) (resid 43 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG# ) (resid 43 and name HG# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG2 ) (resid 43 and name HG2# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 36 and name HG1 ) (resid 43 and name HG1# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 37 and name HN ) (resid 37 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 37 and name HN ) (resid 38 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 37 and name HA ) (resid 37 and name HD# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 37 and name HB# ) (resid 37 and name HG ) 0.000 0.000 2.690 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HB# ) (resid 40 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 37 and name HD# ) (resid 39 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 38 and name HG# ) (resid 39 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HN ) (resid 39 and name HG# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG# ) (resid 40 and name HN ) 0.000 0.000 5.650 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG# ) (resid 40 and name HA# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG# ) (resid 41 and name HB ) 0.000 0.000 7.190 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 39 and name HG# ) (resid 42 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 45 and name HB# ) 0.000 0.000 6.170 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HB# ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 46 and name HG# ) 0.000 0.000 6.290 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 41 and name HG2# ) (resid 83 and name HB# ) 0.000 0.000 6.140 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 42 and name HB ) (resid 43 and name HG# ) 0.000 0.000 7.160 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 43 and name HA ) (resid 46 and name HB# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 4.800 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 43 and name HG# ) (resid 44 and name HA ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 2.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 44 and name HN ) (resid 46 and name HB# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 44 and name HB# ) (resid 46 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 46 and name HB# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 45 and name HN ) (resid 46 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 45 and name HA ) (resid 84 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB# ) (resid 46 and name HN ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB# ) (resid 84 and name HG# ) 0.000 0.000 5.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB2 ) (resid 84 and name HG1# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB# ) (resid 85 and name HN ) 0.000 0.000 5.280 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 45 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 2.970 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 46 and name HN ) (resid 46 and name HG# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 46 and name HN ) (resid 84 and name HG# ) 0.000 0.000 7.530 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 46 and name HA ) (resid 84 and name HG# ) 0.000 0.000 7.840 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB# ) (resid 47 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB# ) (resid 48 and name HD1# ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB# ) (resid 84 and name HG# ) 0.000 0.000 8.040 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB2 ) (resid 84 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HB1 ) (resid 84 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG# ) (resid 47 and name HN ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG# ) (resid 48 and name HD1# ) 0.000 0.000 5.600 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG# ) (resid 82 and name HG# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 46 and name HG# ) (resid 84 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 47 and name HG# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 82 and name HG# ) 0.000 0.000 7.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HN ) (resid 84 and name HG# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB# ) (resid 82 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB# ) (resid 82 and name HG# ) 0.000 0.000 6.840 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB2 ) (resid 82 and name HG2# ) 0.000 0.000 8.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB1 ) (resid 82 and name HG2# ) 0.000 0.000 8.660 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB# ) (resid 84 and name HG# ) 0.000 0.000 6.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB2 ) (resid 84 and name HG1# ) 0.000 0.000 8.310 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HB1 ) (resid 84 and name HG1# ) 0.000 0.000 8.310 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HG# ) (resid 48 and name HN ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 47 and name HG# ) (resid 84 and name HG# ) 0.000 0.000 6.740 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD# ) (resid 82 and name HG# ) 0.000 0.000 7.780 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD2 ) (resid 82 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD1 ) (resid 82 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD# ) (resid 84 and name HG# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD2 ) (resid 84 and name HG1# ) 0.000 0.000 8.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 47 and name HD1 ) (resid 84 and name HG1# ) 0.000 0.000 8.500 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 48 and name HB ) (resid 61 and name HB# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 48 and name HG2# ) (resid 61 and name HB# ) 0.000 0.000 5.980 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 49 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 49 and name HN ) (resid 49 and name HG# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 49 and name HA ) (resid 50 and name HB# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 49 and name HA ) (resid 57 and name HD# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HE21 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HE22 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB# ) (resid 50 and name HN ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB# ) (resid 57 and name HD# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB2 ) (resid 57 and name HD1# ) 0.000 0.000 9.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB1 ) (resid 57 and name HD1# ) 0.000 0.000 9.570 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB# ) (resid 80 and name HB# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 49 and name HB# ) (resid 80 and name HD2 ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 49 and name HG# ) (resid 57 and name HD# ) 0.000 0.000 7.300 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 49 and name HG2 ) (resid 57 and name HD1# ) 0.000 0.000 8.990 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HG1 ) (resid 57 and name HD1# ) 0.000 0.000 8.990 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 49 and name HE2# ) (resid 57 and name HD# ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 50 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 50 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 57 and name HD# ) 0.000 0.000 7.140 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 58 and name HB# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HN ) (resid 61 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.780 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB# ) (resid 58 and name HB# ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB2 ) (resid 58 and name HB2 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB1 ) (resid 58 and name HB2 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HB# ) (resid 61 and name HD# ) 0.000 0.000 7.710 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 52 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HG ) (resid 73 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD# ) (resid 51 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 8.390 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD# ) (resid 72 and name HA# ) 0.000 0.000 8.050 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD2# ) (resid 72 and name HA2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD2# ) (resid 72 and name HA1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD# ) (resid 73 and name HA ) 0.000 0.000 5.960 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD# ) (resid 77 and name HD# ) 0.000 0.000 8.220 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 50 and name HD# ) (resid 77 and name HE# ) 0.000 0.000 8.650 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HN ) (resid 58 and name HB# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HA ) (resid 57 and name HD# ) 0.000 0.000 7.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 51 and name HB# ) (resid 78 and name HB# ) 0.000 0.000 5.660 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 57 and name HB# ) 0.000 0.000 8.470 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HD# ) (resid 80 and name HB# ) 0.000 0.000 7.110 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HB# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 57 and name HD# ) 0.000 0.000 8.120 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 51 and name HE# ) (resid 80 and name HB# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 57 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 52 and name HN ) (resid 58 and name HG# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 2.980 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB# ) (resid 58 and name HG# ) 0.000 0.000 7.090 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 52 and name HB# ) (resid 77 and name HE# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 54 and name HN ) (resid 54 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 54 and name HB# ) (resid 56 and name HE2# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 54 and name HB2 ) (resid 56 and name HE22 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 54 and name HB1 ) (resid 56 and name HE22 ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 55 and name HB# ) (resid 56 and name HE2# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 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 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 56 and name HA ) (resid 56 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 57 and name HN ) (resid 57 and name HB# ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 57 and name HN ) (resid 57 and name HD# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 57 and name HA ) (resid 58 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 57 and name HB# ) (resid 58 and name HN ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HB# ) (resid 59 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD# ) (resid 58 and name HN ) 0.000 0.000 5.460 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD# ) (resid 58 and name HA ) 0.000 0.000 7.630 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 8.730 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD# ) (resid 59 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD# ) (resid 59 and name HA# ) 0.000 0.000 6.110 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 57 and name HD# ) (resid 60 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HA ) (resid 58 and name HE# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB# ) (resid 58 and name HE# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB2 ) (resid 58 and name HE1 ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB1 ) (resid 58 and name HE1 ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB# ) (resid 77 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 58 and name HB# ) (resid 77 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 60 and name HN ) (resid 60 and name HG# ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 60 and name HN ) (resid 61 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 60 and name HG# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 60 and name HG# ) (resid 62 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 61 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 61 and name HN ) (resid 61 and name HD# ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 61 and name HB# ) (resid 62 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 61 and name HD# ) (resid 62 and name HN ) 0.000 0.000 7.290 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 62 and name HN ) (resid 63 and name HB# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 62 and name HN ) (resid 71 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.630 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB# ) (resid 66 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB# ) (resid 71 and name HG ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB# ) (resid 71 and name HD# ) 0.000 0.000 6.530 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB2 ) (resid 71 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 63 and name HB1 ) (resid 71 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 NOE>assign (resid 64 and name HA# ) (resid 66 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 65 and name HN ) (resid 66 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 66 and name HN ) (resid 71 and name HD# ) 0.000 0.000 7.940 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 66 and name HA ) (resid 66 and name HG# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HB# ) (resid 71 and name HG ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HB# ) (resid 71 and name HD# ) 0.000 0.000 8.080 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 66 and name HG# ) (resid 67 and name HN ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HG# ) (resid 70 and name HN ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HG# ) (resid 71 and name HG ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 66 and name HG# ) (resid 71 and name HD# ) 0.000 0.000 7.740 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 66 and name HD# ) (resid 71 and name HD# ) 0.000 0.000 7.450 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 68 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 70 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 67 and name HN ) (resid 71 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 67 and name HA ) (resid 71 and name HD# ) 0.000 0.000 7.790 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 67 and name HB# ) (resid 70 and name HN ) 0.000 0.000 4.830 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 68 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 68 and name HD# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 69 and name HB# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 68 and name HN ) (resid 70 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 68 and name HD# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 68 and name HA ) (resid 71 and name HB# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB# ) (resid 69 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB# ) (resid 73 and name HB ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HB# ) (resid 73 and name HG# ) 0.000 0.000 8.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 68 and name HD# ) (resid 69 and name HN ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 68 and name HD# ) (resid 71 and name HB# ) 0.000 0.000 8.450 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 69 and name HN ) (resid 70 and name HB# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.610 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 70 and name HB# ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 70 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 70 and name HB# ) (resid 71 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 70 and name HB# ) (resid 71 and name HD# ) 0.000 0.000 8.980 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 71 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 71 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 71 and name HB# ) (resid 72 and name HN ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 71 and name HD# ) (resid 72 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 72 and name HN ) (resid 73 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 73 and name HN ) (resid 73 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 73 and name HG# ) (resid 74 and name HN ) 0.000 0.000 6.410 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 73 and name HG# ) (resid 74 and name HA ) 0.000 0.000 7.000 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 73 and name HG# ) (resid 77 and name HB# ) 0.000 0.000 8.960 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 73 and name HG# ) (resid 77 and name HD# ) 0.000 0.000 10.230 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HN ) (resid 74 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HA ) (resid 75 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 2.960 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB# ) (resid 77 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB# ) (resid 77 and name HD# ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HB# ) (resid 77 and name HE# ) 0.000 0.000 6.340 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 74 and name HG# ) (resid 77 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 74 and name HD# ) (resid 75 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 75 and name HN ) (resid 75 and name HB# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 75 and name HB# ) (resid 77 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 78 and name HN ) (resid 78 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 78 and name HN ) (resid 78 and name HD# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 78 and name HG# ) (resid 79 and name HN ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 79 and name HN ) (resid 79 and name HG1# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 79 and name HG1# ) (resid 80 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 80 and name HB# ) (resid 80 and name HD2 ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 80 and name HD2 ) (resid 82 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 80 and name HE1 ) (resid 82 and name HG# ) 0.000 0.000 6.720 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 81 and name HA ) (resid 82 and name HG# ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 82 and name HA ) (resid 83 and name HB# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 82 and name HG# ) (resid 83 and name HN ) 0.000 0.000 6.290 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 82 and name HG# ) (resid 84 and name HN ) 0.000 0.000 8.030 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HN ) (resid 83 and name HB# ) 0.000 0.000 3.070 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 83 and name HN ) (resid 88 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 83 and name HB# ) (resid 84 and name HN ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 83 and name HB# ) (resid 85 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HN ) (resid 84 and name HG# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4025 SELRPN: 6 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG# ) (resid 85 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG# ) (resid 85 and name HB ) 0.000 0.000 7.720 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG# ) (resid 86 and name HN ) 0.000 0.000 7.930 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG# ) (resid 88 and name HB# ) 0.000 0.000 8.960 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG# ) (resid 88 and name HD2# ) 0.000 0.000 7.720 SELRPN: 6 atoms have been selected out of 4025 SELRPN: 2 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG2# ) (resid 88 and name HD21 ) 0.000 0.000 9.620 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 NOE>assign (resid 84 and name HG2# ) (resid 88 and name HD22 ) 0.000 0.000 9.620 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 1 atoms have been selected out of 4025 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/celegans5073/9valid/c192/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 1 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -81 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 3 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 126 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 3 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -117 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 142 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -111 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -92 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 142 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -129 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 133 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -111 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -131 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 155 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -105 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 125 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 141 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -96 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 151 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -109 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 150 35 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -64.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -41.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -66.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -38.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -65.1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -41.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -74 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -32 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -40 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -36 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -73 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -98 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -3 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -74 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -30 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -79 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -23 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -120 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 133 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -112 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -128 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 150 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -123 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -110 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 146 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -70 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 131 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -94 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -31 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -112 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 93 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -105 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 165 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -29 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -89 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 3 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 86 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 1 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -90 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -122 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 138 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -112 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 132 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -133 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 148 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -92 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -78 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -9 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -98 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 -82 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4025 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4025 force-constant= 1 142 18 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2640 atoms have been selected out of 4025 SELRPN: 2640 atoms have been selected out of 4025 SELRPN: 2640 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1385 atoms have been selected out of 4025 SELRPN: 1385 atoms have been selected out of 4025 SELRPN: 1385 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1385 atoms have been selected out of 4025 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 7920 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10392 exclusions, 3543 interactions(1-4) and 6849 GB exclusions NBONDS: found 392795 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7466.956 grad(E)=15.721 E(BOND)=141.905 E(ANGL)=216.940 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=964.584 E(ELEC)=-9464.819 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7552.060 grad(E)=14.428 E(BOND)=148.021 E(ANGL)=225.540 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=956.165 E(ELEC)=-9556.219 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7635.410 grad(E)=14.320 E(BOND)=212.336 E(ANGL)=314.509 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=937.120 E(ELEC)=-9773.810 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7765.639 grad(E)=13.447 E(BOND)=309.671 E(ANGL)=255.748 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=920.962 E(ELEC)=-9926.455 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7819.253 grad(E)=13.743 E(BOND)=484.445 E(ANGL)=222.558 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=903.999 E(ELEC)=-10104.689 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8007.142 grad(E)=13.435 E(BOND)=516.710 E(ANGL)=224.956 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=905.425 E(ELEC)=-10328.667 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8131.788 grad(E)=14.939 E(BOND)=771.322 E(ANGL)=242.744 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=920.242 E(ELEC)=-10740.531 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8429.931 grad(E)=17.221 E(BOND)=659.719 E(ANGL)=297.744 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=962.612 E(ELEC)=-11024.440 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-8431.124 grad(E)=16.769 E(BOND)=659.248 E(ANGL)=284.485 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=958.707 E(ELEC)=-11007.998 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8744.386 grad(E)=15.358 E(BOND)=635.537 E(ANGL)=278.506 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=993.727 E(ELEC)=-11326.590 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-8745.376 grad(E)=15.118 E(BOND)=631.079 E(ANGL)=268.816 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=990.773 E(ELEC)=-11310.478 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-8872.904 grad(E)=14.050 E(BOND)=423.199 E(ANGL)=254.693 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=983.082 E(ELEC)=-11208.312 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-8878.603 grad(E)=13.501 E(BOND)=448.790 E(ANGL)=240.029 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=984.118 E(ELEC)=-11225.974 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-8936.299 grad(E)=13.066 E(BOND)=375.468 E(ANGL)=225.406 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=982.526 E(ELEC)=-11194.133 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-8949.878 grad(E)=13.325 E(BOND)=334.686 E(ANGL)=228.808 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=981.661 E(ELEC)=-11169.467 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-8990.065 grad(E)=13.607 E(BOND)=284.539 E(ANGL)=289.619 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=970.687 E(ELEC)=-11209.344 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-8993.052 grad(E)=13.268 E(BOND)=292.856 E(ANGL)=267.938 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=972.763 E(ELEC)=-11201.044 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9055.574 grad(E)=13.151 E(BOND)=264.127 E(ANGL)=263.732 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=967.807 E(ELEC)=-11225.674 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-9118.653 grad(E)=13.853 E(BOND)=267.253 E(ANGL)=260.934 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=962.510 E(ELEC)=-11283.784 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9271.949 grad(E)=14.012 E(BOND)=355.395 E(ANGL)=245.077 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=940.053 E(ELEC)=-11486.908 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-9279.496 grad(E)=14.538 E(BOND)=396.257 E(ANGL)=256.794 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=936.836 E(ELEC)=-11543.817 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 393065 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-9328.987 grad(E)=14.541 E(BOND)=663.793 E(ANGL)=264.811 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=909.705 E(ELEC)=-11841.731 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-9375.013 grad(E)=13.140 E(BOND)=524.580 E(ANGL)=228.137 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=918.293 E(ELEC)=-11720.457 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9407.566 grad(E)=12.986 E(BOND)=477.603 E(ANGL)=226.232 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=916.302 E(ELEC)=-11702.138 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-9434.109 grad(E)=13.336 E(BOND)=413.117 E(ANGL)=231.155 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=913.013 E(ELEC)=-11665.828 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-9470.483 grad(E)=13.856 E(BOND)=370.521 E(ANGL)=268.598 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=919.340 E(ELEC)=-11703.376 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-9477.572 grad(E)=13.275 E(BOND)=378.653 E(ANGL)=245.068 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=917.054 E(ELEC)=-11692.780 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-9521.039 grad(E)=13.337 E(BOND)=367.187 E(ANGL)=256.564 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=928.119 E(ELEC)=-11747.343 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-9527.665 grad(E)=13.657 E(BOND)=371.707 E(ANGL)=269.677 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=936.899 E(ELEC)=-11780.382 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-9572.395 grad(E)=13.133 E(BOND)=347.424 E(ANGL)=234.689 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=947.421 E(ELEC)=-11776.365 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-9572.654 grad(E)=13.070 E(BOND)=348.480 E(ANGL)=234.480 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=946.595 E(ELEC)=-11776.643 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9602.316 grad(E)=12.967 E(BOND)=351.185 E(ANGL)=230.762 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=950.190 E(ELEC)=-11808.887 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-9653.664 grad(E)=13.680 E(BOND)=399.117 E(ANGL)=250.068 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=970.363 E(ELEC)=-11947.647 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-9710.505 grad(E)=13.869 E(BOND)=520.364 E(ANGL)=253.598 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=992.181 E(ELEC)=-12151.082 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-9717.238 grad(E)=13.377 E(BOND)=480.792 E(ANGL)=242.432 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=985.220 E(ELEC)=-12100.117 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-9791.719 grad(E)=13.046 E(BOND)=427.628 E(ANGL)=232.441 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=1001.731 E(ELEC)=-12127.954 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-9834.328 grad(E)=13.292 E(BOND)=396.798 E(ANGL)=230.514 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=1031.619 E(ELEC)=-12167.693 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 393495 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0012 ----------------------- | Etotal =-9770.890 grad(E)=16.791 E(BOND)=419.800 E(ANGL)=405.351 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=1076.825 E(ELEC)=-12347.301 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-9882.383 grad(E)=13.206 E(BOND)=385.102 E(ANGL)=254.383 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=1047.793 E(ELEC)=-12244.095 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-9924.291 grad(E)=12.936 E(BOND)=354.810 E(ANGL)=246.787 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=1059.756 E(ELEC)=-12260.077 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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 | ------------------------------------------------------------------------------- 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 4025 X-PLOR> vector do (refx=x) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1575 atoms have been selected out of 4025 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4025 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4025 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4025 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4025 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4025 SELRPN: 0 atoms have been selected out of 4025 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12075 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10392 exclusions, 3543 interactions(1-4) and 6849 GB exclusions NBONDS: found 393479 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 =-9924.291 grad(E)=12.936 E(BOND)=354.810 E(ANGL)=246.787 | | E(DIHE)=646.318 E(IMPR)=5.421 E(VDW )=1059.756 E(ELEC)=-12260.077 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=20.480 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9937.045 grad(E)=12.574 E(BOND)=346.838 E(ANGL)=245.105 | | E(DIHE)=646.291 E(IMPR)=5.480 E(VDW )=1056.996 E(ELEC)=-12260.378 | | E(HARM)=0.001 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=20.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-10035.514 grad(E)=9.530 E(BOND)=289.675 E(ANGL)=230.988 | | E(DIHE)=646.055 E(IMPR)=6.075 E(VDW )=1032.719 E(ELEC)=-12263.082 | | E(HARM)=0.068 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=19.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-10156.183 grad(E)=7.278 E(BOND)=270.326 E(ANGL)=200.660 | | E(DIHE)=645.399 E(IMPR)=8.448 E(VDW )=968.505 E(ELEC)=-12270.765 | | E(HARM)=0.864 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=18.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-10278.256 grad(E)=5.402 E(BOND)=251.606 E(ANGL)=184.636 | | E(DIHE)=643.988 E(IMPR)=10.863 E(VDW )=904.957 E(ELEC)=-12294.242 | | E(HARM)=1.625 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=16.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-10374.880 grad(E)=7.962 E(BOND)=310.880 E(ANGL)=173.018 | | E(DIHE)=641.337 E(IMPR)=17.301 E(VDW )=802.175 E(ELEC)=-12339.596 | | E(HARM)=4.947 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=12.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-10514.149 grad(E)=8.570 E(BOND)=347.534 E(ANGL)=161.241 | | E(DIHE)=637.044 E(IMPR)=72.726 E(VDW )=680.429 E(ELEC)=-12442.407 | | E(HARM)=15.569 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=8.470 | | 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= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-10522.471 grad(E)=6.389 E(BOND)=308.303 E(ANGL)=154.080 | | E(DIHE)=638.004 E(IMPR)=65.682 E(VDW )=704.265 E(ELEC)=-12418.488 | | E(HARM)=12.329 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=9.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-10636.400 grad(E)=5.271 E(BOND)=286.773 E(ANGL)=160.665 | | E(DIHE)=635.494 E(IMPR)=65.176 E(VDW )=648.325 E(ELEC)=-12464.607 | | E(HARM)=19.953 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=7.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-10637.926 grad(E)=5.753 E(BOND)=294.381 E(ANGL)=162.888 | | E(DIHE)=635.179 E(IMPR)=65.284 E(VDW )=641.948 E(ELEC)=-12470.551 | | E(HARM)=21.154 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=7.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-10725.501 grad(E)=5.611 E(BOND)=280.926 E(ANGL)=162.775 | | E(DIHE)=632.746 E(IMPR)=63.934 E(VDW )=594.966 E(ELEC)=-12502.159 | | E(HARM)=30.852 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=7.021 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10726.247 grad(E)=5.116 E(BOND)=275.592 E(ANGL)=161.867 | | E(DIHE)=632.950 E(IMPR)=63.906 E(VDW )=598.582 E(ELEC)=-12499.528 | | E(HARM)=29.922 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=7.067 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 393531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-10818.370 grad(E)=3.620 E(BOND)=253.819 E(ANGL)=179.746 | | E(DIHE)=629.814 E(IMPR)=62.918 E(VDW )=563.007 E(ELEC)=-12561.836 | | E(HARM)=43.477 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=6.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0002 ----------------------- | Etotal =-10826.957 grad(E)=4.713 E(BOND)=263.900 E(ANGL)=192.364 | | E(DIHE)=628.520 E(IMPR)=63.695 E(VDW )=550.472 E(ELEC)=-12587.557 | | E(HARM)=50.180 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=7.019 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-10886.892 grad(E)=5.548 E(BOND)=267.805 E(ANGL)=214.971 | | E(DIHE)=625.027 E(IMPR)=73.762 E(VDW )=514.393 E(ELEC)=-12669.428 | | E(HARM)=74.045 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=8.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-10892.371 grad(E)=4.233 E(BOND)=253.564 E(ANGL)=206.824 | | E(DIHE)=625.766 E(IMPR)=71.097 E(VDW )=521.528 E(ELEC)=-12651.217 | | E(HARM)=68.159 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=7.742 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-10951.969 grad(E)=3.600 E(BOND)=248.634 E(ANGL)=202.855 | | E(DIHE)=623.787 E(IMPR)=72.346 E(VDW )=502.939 E(ELEC)=-12694.319 | | E(HARM)=81.303 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=8.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-10952.838 grad(E)=4.061 E(BOND)=253.482 E(ANGL)=203.319 | | E(DIHE)=623.543 E(IMPR)=72.615 E(VDW )=500.630 E(ELEC)=-12700.137 | | E(HARM)=83.263 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=8.284 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-11015.730 grad(E)=3.295 E(BOND)=255.711 E(ANGL)=205.673 | | E(DIHE)=622.086 E(IMPR)=76.169 E(VDW )=487.383 E(ELEC)=-12773.253 | | E(HARM)=100.208 E(CDIH)=1.494 E(NCS )=0.000 E(NOE )=8.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-11017.060 grad(E)=3.793 E(BOND)=262.427 E(ANGL)=207.937 | | E(DIHE)=621.894 E(IMPR)=76.840 E(VDW )=485.482 E(ELEC)=-12785.439 | | E(HARM)=103.354 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=8.903 | | 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= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-11068.687 grad(E)=4.052 E(BOND)=271.066 E(ANGL)=203.306 | | E(DIHE)=621.387 E(IMPR)=76.147 E(VDW )=476.704 E(ELEC)=-12851.130 | | E(HARM)=122.680 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=9.701 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-11069.064 grad(E)=3.716 E(BOND)=267.197 E(ANGL)=202.813 | | E(DIHE)=621.415 E(IMPR)=76.160 E(VDW )=477.269 E(ELEC)=-12845.989 | | E(HARM)=121.019 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=9.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-11120.663 grad(E)=3.621 E(BOND)=267.018 E(ANGL)=195.573 | | E(DIHE)=621.247 E(IMPR)=75.142 E(VDW )=474.863 E(ELEC)=-12905.851 | | E(HARM)=139.114 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=10.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11120.705 grad(E)=3.726 E(BOND)=268.059 E(ANGL)=195.640 | | E(DIHE)=621.245 E(IMPR)=75.129 E(VDW )=474.837 E(ELEC)=-12907.614 | | E(HARM)=139.700 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=10.460 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11164.041 grad(E)=4.077 E(BOND)=273.230 E(ANGL)=196.690 | | E(DIHE)=620.748 E(IMPR)=76.419 E(VDW )=475.996 E(ELEC)=-12985.292 | | E(HARM)=164.427 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=11.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-11164.805 grad(E)=3.617 E(BOND)=268.483 E(ANGL)=195.450 | | E(DIHE)=620.800 E(IMPR)=76.227 E(VDW )=475.683 E(ELEC)=-12976.288 | | E(HARM)=161.336 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=11.304 | | 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= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-11207.327 grad(E)=3.295 E(BOND)=264.292 E(ANGL)=191.140 | | E(DIHE)=619.592 E(IMPR)=75.956 E(VDW )=472.591 E(ELEC)=-13029.378 | | E(HARM)=184.393 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=12.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11207.455 grad(E)=3.452 E(BOND)=265.674 E(ANGL)=191.360 | | E(DIHE)=619.525 E(IMPR)=75.962 E(VDW )=472.488 E(ELEC)=-13032.453 | | E(HARM)=185.824 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=12.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-11240.921 grad(E)=3.295 E(BOND)=263.741 E(ANGL)=203.131 | | E(DIHE)=618.018 E(IMPR)=76.854 E(VDW )=467.273 E(ELEC)=-13096.701 | | E(HARM)=212.766 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=12.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11241.006 grad(E)=3.174 E(BOND)=262.644 E(ANGL)=202.279 | | E(DIHE)=618.086 E(IMPR)=76.796 E(VDW )=467.453 E(ELEC)=-13093.634 | | E(HARM)=211.408 E(CDIH)=1.254 E(NCS )=0.000 E(NOE )=12.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-11273.239 grad(E)=3.170 E(BOND)=255.878 E(ANGL)=205.138 | | E(DIHE)=617.192 E(IMPR)=76.236 E(VDW )=468.108 E(ELEC)=-13136.712 | | E(HARM)=227.434 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=12.704 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11273.270 grad(E)=3.073 E(BOND)=255.273 E(ANGL)=204.927 | | E(DIHE)=617.217 E(IMPR)=76.247 E(VDW )=468.068 E(ELEC)=-13135.420 | | E(HARM)=226.930 E(CDIH)=0.788 E(NCS )=0.000 E(NOE )=12.701 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-11308.323 grad(E)=2.753 E(BOND)=253.413 E(ANGL)=204.390 | | E(DIHE)=615.991 E(IMPR)=73.515 E(VDW )=467.462 E(ELEC)=-13177.132 | | E(HARM)=240.724 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=12.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-11309.241 grad(E)=3.234 E(BOND)=257.114 E(ANGL)=205.483 | | E(DIHE)=615.766 E(IMPR)=73.068 E(VDW )=467.498 E(ELEC)=-13185.061 | | E(HARM)=243.528 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=12.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-11345.354 grad(E)=3.146 E(BOND)=259.992 E(ANGL)=206.411 | | E(DIHE)=614.583 E(IMPR)=70.615 E(VDW )=470.672 E(ELEC)=-13238.785 | | E(HARM)=257.865 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=12.432 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11345.354 grad(E)=3.143 E(BOND)=259.967 E(ANGL)=206.404 | | E(DIHE)=614.584 E(IMPR)=70.617 E(VDW )=470.668 E(ELEC)=-13238.738 | | E(HARM)=257.852 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=12.432 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11382.458 grad(E)=2.852 E(BOND)=264.847 E(ANGL)=206.012 | | E(DIHE)=613.586 E(IMPR)=66.801 E(VDW )=477.108 E(ELEC)=-13295.392 | | E(HARM)=271.110 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=12.477 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-11382.760 grad(E)=3.117 E(BOND)=267.644 E(ANGL)=206.710 | | E(DIHE)=613.491 E(IMPR)=66.463 E(VDW )=477.848 E(ELEC)=-13301.017 | | E(HARM)=272.553 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=12.506 | | 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-11421.691 grad(E)=2.943 E(BOND)=267.526 E(ANGL)=199.073 | | E(DIHE)=612.780 E(IMPR)=62.820 E(VDW )=488.875 E(ELEC)=-13344.021 | | E(HARM)=277.562 E(CDIH)=1.227 E(NCS )=0.000 E(NOE )=12.467 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11421.789 grad(E)=3.098 E(BOND)=268.931 E(ANGL)=199.050 | | E(DIHE)=612.747 E(IMPR)=62.648 E(VDW )=489.525 E(ELEC)=-13346.312 | | E(HARM)=277.893 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=12.477 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12075 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11699.683 grad(E)=3.149 E(BOND)=268.931 E(ANGL)=199.050 | | E(DIHE)=612.747 E(IMPR)=62.648 E(VDW )=489.525 E(ELEC)=-13346.312 | | E(HARM)=0.000 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=12.477 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11708.283 grad(E)=2.340 E(BOND)=263.342 E(ANGL)=198.386 | | E(DIHE)=612.683 E(IMPR)=62.806 E(VDW )=489.436 E(ELEC)=-13348.563 | | E(HARM)=0.006 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=12.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-11717.553 grad(E)=2.061 E(BOND)=260.241 E(ANGL)=198.086 | | E(DIHE)=612.524 E(IMPR)=63.225 E(VDW )=489.244 E(ELEC)=-13354.362 | | E(HARM)=0.075 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=12.410 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11729.304 grad(E)=1.509 E(BOND)=255.247 E(ANGL)=193.904 | | E(DIHE)=612.405 E(IMPR)=64.017 E(VDW )=489.484 E(ELEC)=-13357.524 | | E(HARM)=0.158 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=12.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-11733.985 grad(E)=2.213 E(BOND)=256.369 E(ANGL)=190.598 | | E(DIHE)=612.272 E(IMPR)=64.968 E(VDW )=489.838 E(ELEC)=-13361.154 | | E(HARM)=0.345 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-11752.014 grad(E)=2.173 E(BOND)=252.645 E(ANGL)=185.644 | | E(DIHE)=611.929 E(IMPR)=66.415 E(VDW )=491.763 E(ELEC)=-13374.063 | | E(HARM)=1.011 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=11.926 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-11752.184 grad(E)=2.394 E(BOND)=253.513 E(ANGL)=185.499 | | E(DIHE)=611.894 E(IMPR)=66.587 E(VDW )=491.995 E(ELEC)=-13375.446 | | E(HARM)=1.112 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=11.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-11775.632 grad(E)=1.992 E(BOND)=253.535 E(ANGL)=188.181 | | E(DIHE)=611.401 E(IMPR)=68.723 E(VDW )=493.703 E(ELEC)=-13406.351 | | E(HARM)=2.505 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=11.626 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-11777.749 grad(E)=2.619 E(BOND)=258.142 E(ANGL)=191.385 | | E(DIHE)=611.217 E(IMPR)=69.711 E(VDW )=494.567 E(ELEC)=-13418.893 | | E(HARM)=3.284 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=11.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-11802.225 grad(E)=2.601 E(BOND)=260.223 E(ANGL)=197.933 | | E(DIHE)=610.464 E(IMPR)=72.953 E(VDW )=496.218 E(ELEC)=-13459.663 | | E(HARM)=6.904 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=11.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11802.271 grad(E)=2.491 E(BOND)=259.389 E(ANGL)=197.435 | | E(DIHE)=610.494 E(IMPR)=72.804 E(VDW )=496.122 E(ELEC)=-13457.954 | | E(HARM)=6.718 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=11.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-11826.153 grad(E)=2.358 E(BOND)=261.757 E(ANGL)=203.292 | | E(DIHE)=609.640 E(IMPR)=75.077 E(VDW )=500.295 E(ELEC)=-13499.480 | | E(HARM)=11.071 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=11.077 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-11826.303 grad(E)=2.550 E(BOND)=263.371 E(ANGL)=204.115 | | E(DIHE)=609.567 E(IMPR)=75.288 E(VDW )=500.697 E(ELEC)=-13503.049 | | E(HARM)=11.511 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=11.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-11850.755 grad(E)=2.756 E(BOND)=272.270 E(ANGL)=213.311 | | E(DIHE)=608.110 E(IMPR)=76.729 E(VDW )=504.995 E(ELEC)=-13555.826 | | E(HARM)=18.012 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=10.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11850.764 grad(E)=2.809 E(BOND)=272.792 E(ANGL)=213.570 | | E(DIHE)=608.082 E(IMPR)=76.759 E(VDW )=505.091 E(ELEC)=-13556.855 | | E(HARM)=18.157 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=10.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-11882.622 grad(E)=2.247 E(BOND)=271.275 E(ANGL)=217.280 | | E(DIHE)=606.484 E(IMPR)=76.811 E(VDW )=511.135 E(ELEC)=-13603.564 | | E(HARM)=26.653 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=10.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-11885.798 grad(E)=2.957 E(BOND)=277.458 E(ANGL)=221.416 | | E(DIHE)=605.813 E(IMPR)=76.911 E(VDW )=514.166 E(ELEC)=-13623.929 | | E(HARM)=30.974 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=10.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-11913.014 grad(E)=3.603 E(BOND)=282.325 E(ANGL)=232.527 | | E(DIHE)=603.224 E(IMPR)=77.419 E(VDW )=528.044 E(ELEC)=-13696.935 | | E(HARM)=48.007 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=11.161 | | 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= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-11914.536 grad(E)=2.902 E(BOND)=276.689 E(ANGL)=229.268 | | E(DIHE)=603.682 E(IMPR)=77.275 E(VDW )=525.181 E(ELEC)=-13683.152 | | E(HARM)=44.473 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=10.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-11943.795 grad(E)=2.651 E(BOND)=273.079 E(ANGL)=233.667 | | E(DIHE)=601.814 E(IMPR)=77.232 E(VDW )=536.662 E(ELEC)=-13739.038 | | E(HARM)=59.736 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=11.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11943.982 grad(E)=2.848 E(BOND)=274.458 E(ANGL)=234.415 | | E(DIHE)=601.663 E(IMPR)=77.248 E(VDW )=537.779 E(ELEC)=-13743.951 | | E(HARM)=61.196 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=11.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11969.944 grad(E)=2.806 E(BOND)=268.135 E(ANGL)=228.102 | | E(DIHE)=600.311 E(IMPR)=77.361 E(VDW )=552.063 E(ELEC)=-13789.698 | | E(HARM)=78.941 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=12.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11970.008 grad(E)=2.688 E(BOND)=267.480 E(ANGL)=228.202 | | E(DIHE)=600.369 E(IMPR)=77.347 E(VDW )=551.342 E(ELEC)=-13787.520 | | E(HARM)=78.039 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=12.453 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-11991.389 grad(E)=2.901 E(BOND)=271.341 E(ANGL)=223.211 | | E(DIHE)=599.721 E(IMPR)=77.064 E(VDW )=562.113 E(ELEC)=-13833.061 | | E(HARM)=93.599 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=12.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11991.396 grad(E)=2.856 E(BOND)=270.977 E(ANGL)=223.226 | | E(DIHE)=599.732 E(IMPR)=77.066 E(VDW )=561.906 E(ELEC)=-13832.219 | | E(HARM)=93.296 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=12.615 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-12019.215 grad(E)=2.353 E(BOND)=268.622 E(ANGL)=219.438 | | E(DIHE)=599.065 E(IMPR)=77.085 E(VDW )=570.022 E(ELEC)=-13877.054 | | E(HARM)=109.957 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=12.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-12022.103 grad(E)=2.877 E(BOND)=273.164 E(ANGL)=220.259 | | E(DIHE)=598.794 E(IMPR)=77.234 E(VDW )=574.030 E(ELEC)=-13897.099 | | E(HARM)=117.973 E(CDIH)=1.508 E(NCS )=0.000 E(NOE )=12.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-12038.735 grad(E)=3.598 E(BOND)=275.235 E(ANGL)=213.937 | | E(DIHE)=597.923 E(IMPR)=76.045 E(VDW )=581.641 E(ELEC)=-13932.893 | | E(HARM)=136.835 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=11.569 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0002 ----------------------- | Etotal =-12043.098 grad(E)=2.284 E(BOND)=267.296 E(ANGL)=214.243 | | E(DIHE)=598.192 E(IMPR)=76.360 E(VDW )=579.049 E(ELEC)=-13921.575 | | E(HARM)=130.653 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=11.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-12059.447 grad(E)=1.691 E(BOND)=272.003 E(ANGL)=213.767 | | E(DIHE)=597.642 E(IMPR)=75.258 E(VDW )=581.646 E(ELEC)=-13951.238 | | E(HARM)=139.161 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=11.516 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-12060.367 grad(E)=2.101 E(BOND)=276.482 E(ANGL)=214.276 | | E(DIHE)=597.480 E(IMPR)=74.951 E(VDW )=582.518 E(ELEC)=-13960.177 | | E(HARM)=141.820 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=11.499 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-12077.813 grad(E)=2.007 E(BOND)=281.507 E(ANGL)=212.518 | | E(DIHE)=596.608 E(IMPR)=73.789 E(VDW )=582.968 E(ELEC)=-13986.297 | | E(HARM)=148.696 E(CDIH)=0.975 E(NCS )=0.000 E(NOE )=11.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-12078.543 grad(E)=2.453 E(BOND)=285.459 E(ANGL)=212.787 | | E(DIHE)=596.400 E(IMPR)=73.521 E(VDW )=583.157 E(ELEC)=-13992.863 | | E(HARM)=150.507 E(CDIH)=1.068 E(NCS )=0.000 E(NOE )=11.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-12099.461 grad(E)=2.021 E(BOND)=278.629 E(ANGL)=209.659 | | E(DIHE)=595.311 E(IMPR)=71.919 E(VDW )=585.951 E(ELEC)=-14013.534 | | E(HARM)=160.039 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=11.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-12099.935 grad(E)=2.336 E(BOND)=279.457 E(ANGL)=210.006 | | E(DIHE)=595.133 E(IMPR)=71.674 E(VDW )=586.527 E(ELEC)=-14017.168 | | E(HARM)=161.814 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=11.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-12117.758 grad(E)=2.170 E(BOND)=273.135 E(ANGL)=212.681 | | E(DIHE)=594.020 E(IMPR)=70.751 E(VDW )=592.355 E(ELEC)=-14045.831 | | E(HARM)=172.204 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=11.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12117.863 grad(E)=2.009 E(BOND)=272.587 E(ANGL)=212.217 | | E(DIHE)=594.096 E(IMPR)=70.804 E(VDW )=591.903 E(ELEC)=-14043.785 | | E(HARM)=171.424 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=11.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-12132.588 grad(E)=1.870 E(BOND)=272.065 E(ANGL)=215.038 | | E(DIHE)=592.893 E(IMPR)=70.376 E(VDW )=593.092 E(ELEC)=-14068.136 | | E(HARM)=179.280 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=11.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-12132.735 grad(E)=2.063 E(BOND)=273.161 E(ANGL)=215.547 | | E(DIHE)=592.763 E(IMPR)=70.340 E(VDW )=593.257 E(ELEC)=-14070.832 | | E(HARM)=180.188 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=11.309 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12149.549 grad(E)=1.921 E(BOND)=273.727 E(ANGL)=212.892 | | E(DIHE)=591.600 E(IMPR)=70.792 E(VDW )=592.645 E(ELEC)=-14090.939 | | E(HARM)=187.096 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=11.150 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4025 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4025 atoms have been selected out of 4025 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1575 atoms have been selected out of 4025 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.30883 -14.93301 -17.88598 velocity [A/ps] : -0.00931 -0.00360 -0.00272 ang. mom. [amu A/ps] : 49645.39595 60097.28663-137011.08587 kin. ener. [Kcal/mol] : 0.02575 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.30883 -14.93301 -17.88598 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)=-11172.145 E(kin)=1164.501 temperature=97.061 | | Etotal =-12336.645 grad(E)=2.027 E(BOND)=273.727 E(ANGL)=212.892 | | E(DIHE)=591.600 E(IMPR)=70.792 E(VDW )=592.645 E(ELEC)=-14090.939 | | E(HARM)=0.000 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=11.150 | | 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 394447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10065.265 E(kin)=1062.275 temperature=88.540 | | Etotal =-11127.540 grad(E)=16.062 E(BOND)=651.091 E(ANGL)=467.218 | | E(DIHE)=588.878 E(IMPR)=83.255 E(VDW )=566.584 E(ELEC)=-13893.378 | | E(HARM)=394.081 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=13.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10469.459 E(kin)=1021.590 temperature=85.149 | | Etotal =-11491.049 grad(E)=13.320 E(BOND)=514.647 E(ANGL)=388.887 | | E(DIHE)=589.718 E(IMPR)=77.623 E(VDW )=633.648 E(ELEC)=-14010.680 | | E(HARM)=298.420 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=14.929 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=347.750 E(kin)=125.006 temperature=10.419 | | Etotal =277.171 grad(E)=2.282 E(BOND)=69.354 E(ANGL)=56.682 | | E(DIHE)=0.866 E(IMPR)=4.536 E(VDW )=34.501 E(ELEC)=74.883 | | E(HARM)=132.877 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=1.831 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 394819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10191.144 E(kin)=1195.824 temperature=99.671 | | Etotal =-11386.967 grad(E)=15.354 E(BOND)=515.174 E(ANGL)=473.500 | | E(DIHE)=589.756 E(IMPR)=90.350 E(VDW )=657.973 E(ELEC)=-14118.095 | | E(HARM)=384.497 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=16.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10115.480 E(kin)=1225.396 temperature=102.136 | | Etotal =-11340.876 grad(E)=14.490 E(BOND)=543.509 E(ANGL)=440.621 | | E(DIHE)=588.413 E(IMPR)=87.057 E(VDW )=615.500 E(ELEC)=-14046.051 | | E(HARM)=412.136 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=15.717 | | 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)=42.449 E(kin)=81.547 temperature=6.797 | | Etotal =88.849 grad(E)=1.458 E(BOND)=60.284 E(ANGL)=40.547 | | E(DIHE)=0.998 E(IMPR)=3.408 E(VDW )=27.766 E(ELEC)=78.488 | | E(HARM)=22.691 E(CDIH)=0.719 E(NCS )=0.000 E(NOE )=1.619 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10292.470 E(kin)=1123.493 temperature=93.643 | | Etotal =-11415.962 grad(E)=13.905 E(BOND)=529.078 E(ANGL)=414.754 | | E(DIHE)=589.066 E(IMPR)=82.340 E(VDW )=624.574 E(ELEC)=-14028.365 | | E(HARM)=355.278 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=15.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=304.452 E(kin)=146.705 temperature=12.228 | | Etotal =219.082 grad(E)=2.003 E(BOND)=66.561 E(ANGL)=55.656 | | E(DIHE)=1.140 E(IMPR)=6.192 E(VDW )=32.603 E(ELEC)=78.719 | | E(HARM)=110.988 E(CDIH)=0.657 E(NCS )=0.000 E(NOE )=1.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10169.223 E(kin)=1258.617 temperature=104.905 | | Etotal =-11427.840 grad(E)=13.547 E(BOND)=516.865 E(ANGL)=404.061 | | E(DIHE)=595.393 E(IMPR)=85.349 E(VDW )=571.455 E(ELEC)=-13993.712 | | E(HARM)=374.690 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=14.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10176.261 E(kin)=1198.313 temperature=99.879 | | Etotal =-11374.574 grad(E)=14.210 E(BOND)=532.947 E(ANGL)=435.459 | | E(DIHE)=592.552 E(IMPR)=87.153 E(VDW )=621.680 E(ELEC)=-14045.743 | | E(HARM)=381.396 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=16.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.079 E(kin)=71.173 temperature=5.932 | | Etotal =68.467 grad(E)=1.378 E(BOND)=52.319 E(ANGL)=29.762 | | E(DIHE)=2.616 E(IMPR)=2.116 E(VDW )=31.522 E(ELEC)=36.129 | | E(HARM)=4.653 E(CDIH)=0.932 E(NCS )=0.000 E(NOE )=0.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10253.733 E(kin)=1148.433 temperature=95.721 | | Etotal =-11402.166 grad(E)=14.006 E(BOND)=530.367 E(ANGL)=421.655 | | E(DIHE)=590.228 E(IMPR)=83.944 E(VDW )=623.609 E(ELEC)=-14034.158 | | E(HARM)=363.984 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=15.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=254.644 E(kin)=131.456 temperature=10.957 | | Etotal =184.231 grad(E)=1.824 E(BOND)=62.204 E(ANGL)=49.554 | | E(DIHE)=2.418 E(IMPR)=5.675 E(VDW )=32.276 E(ELEC)=68.069 | | E(HARM)=91.493 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=1.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10229.624 E(kin)=1158.450 temperature=96.556 | | Etotal =-11388.074 grad(E)=14.476 E(BOND)=549.236 E(ANGL)=421.076 | | E(DIHE)=595.450 E(IMPR)=80.172 E(VDW )=630.219 E(ELEC)=-14040.193 | | E(HARM)=360.704 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=12.630 | | 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)=-10216.126 E(kin)=1208.537 temperature=100.731 | | Etotal =-11424.664 grad(E)=14.138 E(BOND)=520.955 E(ANGL)=421.694 | | E(DIHE)=596.818 E(IMPR)=83.245 E(VDW )=599.920 E(ELEC)=-14031.855 | | E(HARM)=366.691 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=15.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.331 E(kin)=50.055 temperature=4.172 | | Etotal =45.671 grad(E)=0.679 E(BOND)=42.842 E(ANGL)=20.492 | | E(DIHE)=1.289 E(IMPR)=1.870 E(VDW )=20.067 E(ELEC)=22.651 | | E(HARM)=4.764 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=3.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10244.332 E(kin)=1163.459 temperature=96.974 | | Etotal =-11407.791 grad(E)=14.039 E(BOND)=528.014 E(ANGL)=421.665 | | E(DIHE)=591.875 E(IMPR)=83.770 E(VDW )=617.687 E(ELEC)=-14033.582 | | E(HARM)=364.661 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=15.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=221.262 E(kin)=119.433 temperature=9.955 | | Etotal =161.469 grad(E)=1.617 E(BOND)=58.116 E(ANGL)=44.121 | | E(DIHE)=3.598 E(IMPR)=5.012 E(VDW )=31.419 E(ELEC)=60.036 | | E(HARM)=79.280 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=2.220 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.30901 -14.93616 -17.88483 velocity [A/ps] : -0.02803 -0.00356 0.00556 ang. mom. [amu A/ps] :-140475.27456 38334.79768 29106.22700 kin. ener. [Kcal/mol] : 0.19944 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: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1575 atoms have been selected out of 4025 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.30901 -14.93616 -17.88483 velocity [A/ps] : -0.02098 0.04191 0.01453 ang. mom. [amu A/ps] : 109096.06047 82091.11990 -74448.57819 kin. ener. [Kcal/mol] : 0.57911 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.30901 -14.93616 -17.88483 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)=-9343.362 E(kin)=2405.416 temperature=200.490 | | Etotal =-11748.778 grad(E)=14.147 E(BOND)=549.236 E(ANGL)=421.076 | | E(DIHE)=595.450 E(IMPR)=80.172 E(VDW )=630.219 E(ELEC)=-14040.193 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=12.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7743.184 E(kin)=2247.516 temperature=187.329 | | Etotal =-9990.699 grad(E)=23.663 E(BOND)=1044.019 E(ANGL)=748.123 | | E(DIHE)=595.519 E(IMPR)=93.563 E(VDW )=579.277 E(ELEC)=-13839.750 | | E(HARM)=764.273 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=19.877 | | 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)=-8384.602 E(kin)=2138.795 temperature=178.268 | | Etotal =-10523.397 grad(E)=21.192 E(BOND)=858.532 E(ANGL)=651.593 | | E(DIHE)=595.151 E(IMPR)=86.130 E(VDW )=631.651 E(ELEC)=-13941.879 | | E(HARM)=571.379 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=20.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=512.925 E(kin)=146.877 temperature=12.242 | | Etotal =434.107 grad(E)=2.026 E(BOND)=83.745 E(ANGL)=80.272 | | E(DIHE)=2.414 E(IMPR)=4.970 E(VDW )=41.004 E(ELEC)=92.032 | | E(HARM)=252.568 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=2.454 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 395596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7836.917 E(kin)=2393.365 temperature=199.486 | | Etotal =-10230.282 grad(E)=23.737 E(BOND)=922.629 E(ANGL)=777.908 | | E(DIHE)=590.746 E(IMPR)=91.526 E(VDW )=699.251 E(ELEC)=-14002.747 | | E(HARM)=667.531 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=18.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7759.415 E(kin)=2419.913 temperature=201.699 | | Etotal =-10179.328 grad(E)=22.748 E(BOND)=939.034 E(ANGL)=728.588 | | E(DIHE)=590.789 E(IMPR)=93.271 E(VDW )=634.892 E(ELEC)=-13886.075 | | E(HARM)=695.322 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=20.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.037 E(kin)=83.472 temperature=6.957 | | Etotal =93.249 grad(E)=1.254 E(BOND)=54.900 E(ANGL)=53.785 | | E(DIHE)=3.314 E(IMPR)=3.315 E(VDW )=36.669 E(ELEC)=61.570 | | E(HARM)=21.147 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=2.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8072.008 E(kin)=2279.354 temperature=189.983 | | Etotal =-10351.362 grad(E)=21.970 E(BOND)=898.783 E(ANGL)=690.090 | | E(DIHE)=592.970 E(IMPR)=89.700 E(VDW )=633.272 E(ELEC)=-13913.977 | | E(HARM)=633.351 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=20.741 | | 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 100 steps ----------------------- | E(kin)+E(total)=479.452 E(kin)=184.464 temperature=15.375 | | Etotal =358.006 grad(E)=1.856 E(BOND)=81.448 E(ANGL)=78.424 | | E(DIHE)=3.628 E(IMPR)=5.531 E(VDW )=38.931 E(ELEC)=83.120 | | E(HARM)=189.630 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=2.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7833.926 E(kin)=2437.729 temperature=203.184 | | Etotal =-10271.655 grad(E)=22.042 E(BOND)=920.593 E(ANGL)=671.684 | | E(DIHE)=603.239 E(IMPR)=88.720 E(VDW )=616.431 E(ELEC)=-13848.245 | | E(HARM)=656.909 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=16.834 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7838.481 E(kin)=2399.335 temperature=199.984 | | Etotal =-10237.817 grad(E)=22.500 E(BOND)=928.088 E(ANGL)=709.369 | | E(DIHE)=597.361 E(IMPR)=89.275 E(VDW )=664.894 E(ELEC)=-13893.901 | | E(HARM)=644.440 E(CDIH)=3.119 E(NCS )=0.000 E(NOE )=19.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.258 E(kin)=66.837 temperature=5.571 | | Etotal =65.813 grad(E)=0.980 E(BOND)=52.299 E(ANGL)=40.399 | | E(DIHE)=4.322 E(IMPR)=1.331 E(VDW )=20.893 E(ELEC)=32.318 | | E(HARM)=12.779 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=2.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7994.166 E(kin)=2319.348 temperature=193.317 | | Etotal =-10313.514 grad(E)=22.146 E(BOND)=908.551 E(ANGL)=696.517 | | E(DIHE)=594.434 E(IMPR)=89.559 E(VDW )=643.812 E(ELEC)=-13907.285 | | E(HARM)=637.047 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=20.340 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=406.690 E(kin)=165.447 temperature=13.790 | | Etotal =299.590 grad(E)=1.637 E(BOND)=74.331 E(ANGL)=68.752 | | E(DIHE)=4.392 E(IMPR)=4.586 E(VDW )=37.123 E(ELEC)=71.019 | | E(HARM)=155.096 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=2.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7879.017 E(kin)=2468.412 temperature=205.741 | | Etotal =-10347.428 grad(E)=21.641 E(BOND)=854.774 E(ANGL)=689.583 | | E(DIHE)=606.233 E(IMPR)=87.538 E(VDW )=642.958 E(ELEC)=-13861.073 | | E(HARM)=610.275 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=18.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7847.817 E(kin)=2408.406 temperature=200.740 | | Etotal =-10256.223 grad(E)=22.521 E(BOND)=925.112 E(ANGL)=695.562 | | E(DIHE)=605.885 E(IMPR)=85.046 E(VDW )=633.257 E(ELEC)=-13877.913 | | E(HARM)=651.479 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=21.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.410 E(kin)=50.820 temperature=4.236 | | Etotal =52.514 grad(E)=0.715 E(BOND)=45.120 E(ANGL)=27.293 | | E(DIHE)=3.041 E(IMPR)=2.251 E(VDW )=13.711 E(ELEC)=26.824 | | E(HARM)=20.501 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=2.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7957.579 E(kin)=2341.612 temperature=195.172 | | Etotal =-10299.191 grad(E)=22.240 E(BOND)=912.691 E(ANGL)=696.278 | | E(DIHE)=597.297 E(IMPR)=88.430 E(VDW )=641.174 E(ELEC)=-13899.942 | | E(HARM)=640.655 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=20.604 | | 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 200 steps ----------------------- | E(kin)+E(total)=357.905 E(kin)=150.540 temperature=12.547 | | Etotal =261.955 grad(E)=1.471 E(BOND)=68.587 E(ANGL)=61.086 | | E(DIHE)=6.432 E(IMPR)=4.567 E(VDW )=33.189 E(ELEC)=64.221 | | E(HARM)=134.852 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=2.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31239 -14.93659 -17.88562 velocity [A/ps] : 0.00622 0.04941 0.05998 ang. mom. [amu A/ps] : -79484.74833 -71210.31628 16613.10251 kin. ener. [Kcal/mol] : 1.46161 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: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1575 atoms have been selected out of 4025 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31239 -14.93659 -17.88562 velocity [A/ps] : 0.01537 0.00345 -0.02091 ang. mom. [amu A/ps] : 117222.87409-200644.28460 -15028.68468 kin. ener. [Kcal/mol] : 0.16484 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31239 -14.93659 -17.88562 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)=-7331.471 E(kin)=3626.232 temperature=302.245 | | Etotal =-10957.703 grad(E)=21.270 E(BOND)=854.774 E(ANGL)=689.583 | | E(DIHE)=606.233 E(IMPR)=87.538 E(VDW )=642.958 E(ELEC)=-13861.073 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=18.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5320.147 E(kin)=3443.874 temperature=287.045 | | Etotal =-8764.020 grad(E)=29.578 E(BOND)=1466.370 E(ANGL)=1018.616 | | E(DIHE)=600.122 E(IMPR)=98.118 E(VDW )=581.187 E(ELEC)=-13578.131 | | E(HARM)=1026.236 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=20.701 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6115.295 E(kin)=3268.926 temperature=272.464 | | Etotal =-9384.221 grad(E)=27.401 E(BOND)=1260.201 E(ANGL)=934.629 | | E(DIHE)=605.905 E(IMPR)=90.814 E(VDW )=641.114 E(ELEC)=-13738.221 | | E(HARM)=790.222 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=26.330 | | 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 50 steps ----------------------- | E(kin)+E(total)=664.350 E(kin)=185.219 temperature=15.438 | | Etotal =559.195 grad(E)=1.713 E(BOND)=113.048 E(ANGL)=90.026 | | E(DIHE)=3.094 E(IMPR)=5.684 E(VDW )=65.764 E(ELEC)=122.171 | | E(HARM)=335.502 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=4.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5341.893 E(kin)=3615.003 temperature=301.309 | | Etotal =-8956.896 grad(E)=29.670 E(BOND)=1342.180 E(ANGL)=1057.449 | | E(DIHE)=595.732 E(IMPR)=89.485 E(VDW )=681.287 E(ELEC)=-13682.753 | | E(HARM)=935.950 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=19.710 | | 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)=-5334.286 E(kin)=3608.355 temperature=300.755 | | Etotal =-8942.641 grad(E)=29.045 E(BOND)=1375.423 E(ANGL)=1006.685 | | E(DIHE)=601.492 E(IMPR)=93.662 E(VDW )=630.414 E(ELEC)=-13615.816 | | E(HARM)=937.177 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=22.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.311 E(kin)=78.980 temperature=6.583 | | Etotal =79.068 grad(E)=0.715 E(BOND)=68.224 E(ANGL)=46.281 | | E(DIHE)=4.503 E(IMPR)=3.528 E(VDW )=26.578 E(ELEC)=44.125 | | E(HARM)=26.210 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=4.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5724.790 E(kin)=3438.641 temperature=286.609 | | Etotal =-9163.431 grad(E)=28.223 E(BOND)=1317.812 E(ANGL)=970.657 | | E(DIHE)=603.698 E(IMPR)=92.238 E(VDW )=635.764 E(ELEC)=-13677.018 | | E(HARM)=863.700 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=24.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=611.231 E(kin)=221.529 temperature=18.464 | | Etotal =456.315 grad(E)=1.549 E(BOND)=109.710 E(ANGL)=80.134 | | E(DIHE)=4.449 E(IMPR)=4.940 E(VDW )=50.441 E(ELEC)=110.372 | | E(HARM)=249.045 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=5.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5376.783 E(kin)=3577.459 temperature=298.180 | | Etotal =-8954.242 grad(E)=29.054 E(BOND)=1354.113 E(ANGL)=1030.374 | | E(DIHE)=596.233 E(IMPR)=98.683 E(VDW )=590.703 E(ELEC)=-13591.907 | | E(HARM)=939.405 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=22.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5393.886 E(kin)=3603.095 temperature=300.316 | | Etotal =-8996.981 grad(E)=28.913 E(BOND)=1358.744 E(ANGL)=1014.316 | | E(DIHE)=594.854 E(IMPR)=93.608 E(VDW )=636.228 E(ELEC)=-13622.327 | | E(HARM)=900.934 E(CDIH)=4.484 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.213 E(kin)=69.804 temperature=5.818 | | Etotal =70.040 grad(E)=0.623 E(BOND)=55.741 E(ANGL)=37.818 | | E(DIHE)=1.357 E(IMPR)=3.011 E(VDW )=36.813 E(ELEC)=42.853 | | E(HARM)=31.022 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=1.786 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5614.489 E(kin)=3493.459 temperature=291.178 | | Etotal =-9107.948 grad(E)=28.453 E(BOND)=1331.456 E(ANGL)=985.210 | | E(DIHE)=600.750 E(IMPR)=92.694 E(VDW )=635.918 E(ELEC)=-13658.788 | | E(HARM)=876.111 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=23.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=523.132 E(kin)=200.875 temperature=16.743 | | Etotal =382.894 grad(E)=1.354 E(BOND)=97.119 E(ANGL)=71.981 | | E(DIHE)=5.585 E(IMPR)=4.439 E(VDW )=46.346 E(ELEC)=96.944 | | E(HARM)=204.885 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=4.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5483.892 E(kin)=3669.672 temperature=305.865 | | Etotal =-9153.564 grad(E)=27.934 E(BOND)=1286.714 E(ANGL)=943.842 | | E(DIHE)=605.032 E(IMPR)=92.489 E(VDW )=675.116 E(ELEC)=-13642.342 | | E(HARM)=854.392 E(CDIH)=8.395 E(NCS )=0.000 E(NOE )=22.798 | | 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)=-5415.390 E(kin)=3618.549 temperature=301.604 | | Etotal =-9033.939 grad(E)=28.836 E(BOND)=1354.753 E(ANGL)=1002.933 | | E(DIHE)=598.157 E(IMPR)=95.272 E(VDW )=617.434 E(ELEC)=-13640.127 | | E(HARM)=904.981 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=27.837 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.402 E(kin)=54.068 temperature=4.507 | | Etotal =62.439 grad(E)=0.514 E(BOND)=58.942 E(ANGL)=36.700 | | E(DIHE)=4.840 E(IMPR)=4.211 E(VDW )=23.824 E(ELEC)=35.262 | | E(HARM)=33.027 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=3.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5564.714 E(kin)=3524.731 temperature=293.785 | | Etotal =-9089.445 grad(E)=28.549 E(BOND)=1337.280 E(ANGL)=989.641 | | E(DIHE)=600.102 E(IMPR)=93.339 E(VDW )=631.297 E(ELEC)=-13654.123 | | E(HARM)=883.328 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=24.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=461.394 E(kin)=184.195 temperature=15.353 | | Etotal =334.600 grad(E)=1.212 E(BOND)=89.691 E(ANGL)=65.433 | | E(DIHE)=5.524 E(IMPR)=4.523 E(VDW )=42.625 E(ELEC)=86.167 | | E(HARM)=178.640 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=4.633 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.30882 -14.94109 -17.88796 velocity [A/ps] : -0.02464 -0.02422 -0.02620 ang. mom. [amu A/ps] : 81613.10289 -4031.49808 -35231.28775 kin. ener. [Kcal/mol] : 0.45211 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: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1575 atoms have been selected out of 4025 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.30882 -14.94109 -17.88796 velocity [A/ps] : 0.02143 -0.03038 0.02926 ang. mom. [amu A/ps] : 185643.91956 4949.79965 -63850.65254 kin. ener. [Kcal/mol] : 0.53829 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.30882 -14.94109 -17.88796 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)=-5189.797 E(kin)=4818.159 temperature=401.591 | | Etotal =-10007.956 grad(E)=27.435 E(BOND)=1286.714 E(ANGL)=943.842 | | E(DIHE)=605.032 E(IMPR)=92.489 E(VDW )=675.116 E(ELEC)=-13642.342 | | E(HARM)=0.000 E(CDIH)=8.395 E(NCS )=0.000 E(NOE )=22.798 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 395350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2882.633 E(kin)=4659.099 temperature=388.334 | | Etotal =-7541.732 grad(E)=34.314 E(BOND)=1804.733 E(ANGL)=1346.282 | | E(DIHE)=609.167 E(IMPR)=106.370 E(VDW )=549.800 E(ELEC)=-13300.564 | | E(HARM)=1296.361 E(CDIH)=12.132 E(NCS )=0.000 E(NOE )=33.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3885.311 E(kin)=4419.503 temperature=368.364 | | Etotal =-8304.813 grad(E)=32.171 E(BOND)=1623.034 E(ANGL)=1204.557 | | E(DIHE)=603.717 E(IMPR)=99.305 E(VDW )=645.254 E(ELEC)=-13551.177 | | E(HARM)=1029.096 E(CDIH)=7.745 E(NCS )=0.000 E(NOE )=33.656 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=770.702 E(kin)=179.766 temperature=14.983 | | Etotal =692.592 grad(E)=1.582 E(BOND)=128.261 E(ANGL)=101.776 | | E(DIHE)=5.137 E(IMPR)=7.386 E(VDW )=56.246 E(ELEC)=117.327 | | E(HARM)=455.860 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=5.894 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 395999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2910.534 E(kin)=4748.962 temperature=395.824 | | Etotal =-7659.496 grad(E)=34.789 E(BOND)=1789.668 E(ANGL)=1401.778 | | E(DIHE)=607.486 E(IMPR)=96.127 E(VDW )=698.305 E(ELEC)=-13472.683 | | E(HARM)=1182.078 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=33.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2890.284 E(kin)=4807.260 temperature=400.683 | | Etotal =-7697.544 grad(E)=33.944 E(BOND)=1768.525 E(ANGL)=1324.243 | | E(DIHE)=604.158 E(IMPR)=99.079 E(VDW )=618.993 E(ELEC)=-13330.207 | | E(HARM)=1181.327 E(CDIH)=8.677 E(NCS )=0.000 E(NOE )=27.662 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.244 E(kin)=70.053 temperature=5.839 | | Etotal =72.671 grad(E)=0.775 E(BOND)=59.968 E(ANGL)=53.758 | | E(DIHE)=1.935 E(IMPR)=3.096 E(VDW )=57.986 E(ELEC)=67.563 | | E(HARM)=34.599 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=3.295 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3387.797 E(kin)=4613.381 temperature=384.523 | | Etotal =-8001.178 grad(E)=33.057 E(BOND)=1695.779 E(ANGL)=1264.400 | | E(DIHE)=603.937 E(IMPR)=99.192 E(VDW )=632.123 E(ELEC)=-13440.692 | | E(HARM)=1105.212 E(CDIH)=8.211 E(NCS )=0.000 E(NOE )=30.659 | | 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 100 steps ----------------------- | E(kin)+E(total)=738.093 E(kin)=237.066 temperature=19.759 | | Etotal =578.512 grad(E)=1.529 E(BOND)=123.755 E(ANGL)=101.022 | | E(DIHE)=3.888 E(IMPR)=5.664 E(VDW )=58.612 E(ELEC)=146.192 | | E(HARM)=332.109 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=5.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2889.978 E(kin)=4736.557 temperature=394.790 | | Etotal =-7626.534 grad(E)=33.965 E(BOND)=1801.085 E(ANGL)=1283.622 | | E(DIHE)=612.318 E(IMPR)=104.731 E(VDW )=640.351 E(ELEC)=-13281.460 | | E(HARM)=1190.303 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=19.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2913.012 E(kin)=4794.027 temperature=399.580 | | Etotal =-7707.039 grad(E)=33.825 E(BOND)=1761.040 E(ANGL)=1290.454 | | E(DIHE)=607.427 E(IMPR)=95.780 E(VDW )=662.680 E(ELEC)=-13323.406 | | E(HARM)=1166.284 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=26.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.611 E(kin)=57.188 temperature=4.767 | | Etotal =59.218 grad(E)=0.539 E(BOND)=38.965 E(ANGL)=46.573 | | E(DIHE)=3.948 E(IMPR)=4.618 E(VDW )=24.921 E(ELEC)=75.481 | | E(HARM)=24.116 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=7.196 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3229.536 E(kin)=4673.596 temperature=389.542 | | Etotal =-7903.132 grad(E)=33.313 E(BOND)=1717.533 E(ANGL)=1273.085 | | E(DIHE)=605.101 E(IMPR)=98.055 E(VDW )=642.309 E(ELEC)=-13401.597 | | E(HARM)=1125.569 E(CDIH)=7.454 E(NCS )=0.000 E(NOE )=29.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=642.941 E(kin)=214.030 temperature=17.839 | | Etotal =493.470 grad(E)=1.337 E(BOND)=107.994 E(ANGL)=87.621 | | E(DIHE)=4.240 E(IMPR)=5.575 E(VDW )=52.007 E(ELEC)=138.579 | | E(HARM)=273.045 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=6.467 | | 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 395049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3001.136 E(kin)=4969.482 temperature=414.204 | | Etotal =-7970.618 grad(E)=32.638 E(BOND)=1710.220 E(ANGL)=1247.694 | | E(DIHE)=613.342 E(IMPR)=108.394 E(VDW )=612.616 E(ELEC)=-13404.895 | | E(HARM)=1106.928 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=31.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2902.668 E(kin)=4822.748 temperature=401.974 | | Etotal =-7725.416 grad(E)=33.785 E(BOND)=1770.467 E(ANGL)=1291.487 | | E(DIHE)=611.116 E(IMPR)=103.760 E(VDW )=628.771 E(ELEC)=-13350.171 | | E(HARM)=1183.027 E(CDIH)=7.645 E(NCS )=0.000 E(NOE )=28.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.912 E(kin)=49.948 temperature=4.163 | | Etotal =76.555 grad(E)=0.517 E(BOND)=52.497 E(ANGL)=43.329 | | E(DIHE)=1.869 E(IMPR)=6.922 E(VDW )=11.126 E(ELEC)=55.195 | | E(HARM)=35.607 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=7.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3147.819 E(kin)=4710.884 temperature=392.650 | | Etotal =-7858.703 grad(E)=33.431 E(BOND)=1730.766 E(ANGL)=1277.685 | | E(DIHE)=606.605 E(IMPR)=99.481 E(VDW )=638.924 E(ELEC)=-13388.740 | | E(HARM)=1139.934 E(CDIH)=7.502 E(NCS )=0.000 E(NOE )=29.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=574.823 E(kin)=197.867 temperature=16.492 | | Etotal =435.915 grad(E)=1.203 E(BOND)=99.807 E(ANGL)=79.315 | | E(DIHE)=4.598 E(IMPR)=6.434 E(VDW )=45.759 E(ELEC)=125.142 | | E(HARM)=238.435 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=6.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31406 -14.93537 -17.88939 velocity [A/ps] : 0.05069 -0.02654 -0.00939 ang. mom. [amu A/ps] : 92370.80989 -68047.20453 -63039.57403 kin. ener. [Kcal/mol] : 0.80867 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: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1575 atoms have been selected out of 4025 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31406 -14.93537 -17.88939 velocity [A/ps] : 0.02431 -0.01174 0.06611 ang. mom. [amu A/ps] : 48631.29674 205047.28104-165689.94324 kin. ener. [Kcal/mol] : 1.22620 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31406 -14.93537 -17.88939 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)=-3203.557 E(kin)=5873.989 temperature=489.594 | | Etotal =-9077.546 grad(E)=32.134 E(BOND)=1710.220 E(ANGL)=1247.694 | | E(DIHE)=613.342 E(IMPR)=108.394 E(VDW )=612.616 E(ELEC)=-13404.895 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=31.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-362.691 E(kin)=5869.670 temperature=489.234 | | Etotal =-6232.361 grad(E)=38.595 E(BOND)=2266.614 E(ANGL)=1575.639 | | E(DIHE)=611.968 E(IMPR)=124.759 E(VDW )=477.453 E(ELEC)=-12927.774 | | E(HARM)=1599.550 E(CDIH)=7.609 E(NCS )=0.000 E(NOE )=31.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1583.470 E(kin)=5533.689 temperature=461.230 | | Etotal =-7117.159 grad(E)=36.314 E(BOND)=2023.211 E(ANGL)=1470.721 | | E(DIHE)=611.747 E(IMPR)=111.360 E(VDW )=610.165 E(ELEC)=-13201.567 | | E(HARM)=1217.649 E(CDIH)=8.364 E(NCS )=0.000 E(NOE )=31.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=952.330 E(kin)=215.253 temperature=17.941 | | Etotal =849.045 grad(E)=1.610 E(BOND)=150.743 E(ANGL)=102.850 | | E(DIHE)=0.734 E(IMPR)=8.279 E(VDW )=77.482 E(ELEC)=161.796 | | E(HARM)=550.227 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=4.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-533.699 E(kin)=5989.473 temperature=499.220 | | Etotal =-6523.172 grad(E)=38.443 E(BOND)=2279.514 E(ANGL)=1606.621 | | E(DIHE)=603.210 E(IMPR)=106.016 E(VDW )=660.729 E(ELEC)=-13276.946 | | E(HARM)=1451.668 E(CDIH)=9.600 E(NCS )=0.000 E(NOE )=36.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-425.612 E(kin)=6030.542 temperature=502.643 | | Etotal =-6456.154 grad(E)=38.216 E(BOND)=2203.249 E(ANGL)=1593.503 | | E(DIHE)=609.410 E(IMPR)=117.369 E(VDW )=539.019 E(ELEC)=-13043.694 | | E(HARM)=1484.146 E(CDIH)=7.850 E(NCS )=0.000 E(NOE )=32.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.660 E(kin)=62.190 temperature=5.184 | | Etotal =106.572 grad(E)=0.488 E(BOND)=60.314 E(ANGL)=33.062 | | E(DIHE)=5.731 E(IMPR)=4.748 E(VDW )=54.264 E(ELEC)=87.540 | | E(HARM)=54.915 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=2.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1004.541 E(kin)=5782.116 temperature=481.937 | | Etotal =-6786.656 grad(E)=37.265 E(BOND)=2113.230 E(ANGL)=1532.112 | | E(DIHE)=610.579 E(IMPR)=114.365 E(VDW )=574.592 E(ELEC)=-13122.630 | | E(HARM)=1350.897 E(CDIH)=8.107 E(NCS )=0.000 E(NOE )=32.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=890.061 E(kin)=294.646 temperature=24.559 | | Etotal =689.456 grad(E)=1.523 E(BOND)=145.891 E(ANGL)=98.002 | | E(DIHE)=4.249 E(IMPR)=7.387 E(VDW )=75.759 E(ELEC)=152.156 | | E(HARM)=413.083 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=3.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-560.086 E(kin)=5959.020 temperature=496.682 | | Etotal =-6519.106 grad(E)=38.546 E(BOND)=2182.774 E(ANGL)=1589.608 | | E(DIHE)=612.101 E(IMPR)=106.226 E(VDW )=558.379 E(ELEC)=-12992.482 | | E(HARM)=1373.702 E(CDIH)=8.806 E(NCS )=0.000 E(NOE )=41.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-531.441 E(kin)=6001.734 temperature=500.242 | | Etotal =-6533.176 grad(E)=38.098 E(BOND)=2190.114 E(ANGL)=1579.975 | | E(DIHE)=605.175 E(IMPR)=104.109 E(VDW )=623.640 E(ELEC)=-13106.238 | | E(HARM)=1423.430 E(CDIH)=10.024 E(NCS )=0.000 E(NOE )=36.596 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.125 E(kin)=52.733 temperature=4.395 | | Etotal =56.216 grad(E)=0.459 E(BOND)=53.762 E(ANGL)=39.387 | | E(DIHE)=2.900 E(IMPR)=3.319 E(VDW )=63.650 E(ELEC)=94.361 | | E(HARM)=28.615 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=2.661 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-846.841 E(kin)=5855.322 temperature=488.038 | | Etotal =-6702.163 grad(E)=37.543 E(BOND)=2138.858 E(ANGL)=1548.066 | | E(DIHE)=608.777 E(IMPR)=110.946 E(VDW )=590.941 E(ELEC)=-13117.166 | | E(HARM)=1375.075 E(CDIH)=8.746 E(NCS )=0.000 E(NOE )=33.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=760.290 E(kin)=263.672 temperature=21.977 | | Etotal =576.395 grad(E)=1.330 E(BOND)=128.322 E(ANGL)=86.193 | | E(DIHE)=4.618 E(IMPR)=7.964 E(VDW )=75.574 E(ELEC)=135.875 | | E(HARM)=339.412 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=4.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-622.013 E(kin)=6136.438 temperature=511.469 | | Etotal =-6758.452 grad(E)=36.843 E(BOND)=2066.723 E(ANGL)=1518.036 | | E(DIHE)=612.133 E(IMPR)=105.322 E(VDW )=622.074 E(ELEC)=-13057.603 | | E(HARM)=1331.608 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=38.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-572.616 E(kin)=6012.027 temperature=501.100 | | Etotal =-6584.644 grad(E)=38.024 E(BOND)=2177.722 E(ANGL)=1582.184 | | E(DIHE)=611.904 E(IMPR)=106.101 E(VDW )=573.353 E(ELEC)=-13070.287 | | E(HARM)=1383.780 E(CDIH)=7.852 E(NCS )=0.000 E(NOE )=42.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.133 E(kin)=58.009 temperature=4.835 | | Etotal =63.985 grad(E)=0.535 E(BOND)=45.033 E(ANGL)=40.027 | | E(DIHE)=1.097 E(IMPR)=3.566 E(VDW )=17.519 E(ELEC)=44.181 | | E(HARM)=33.358 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=5.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-778.285 E(kin)=5894.498 temperature=491.304 | | Etotal =-6672.783 grad(E)=37.663 E(BOND)=2148.574 E(ANGL)=1556.596 | | E(DIHE)=609.559 E(IMPR)=109.735 E(VDW )=586.544 E(ELEC)=-13105.447 | | E(HARM)=1377.251 E(CDIH)=8.523 E(NCS )=0.000 E(NOE )=35.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=669.128 E(kin)=239.974 temperature=20.002 | | Etotal =502.779 grad(E)=1.201 E(BOND)=114.630 E(ANGL)=78.681 | | E(DIHE)=4.258 E(IMPR)=7.426 E(VDW )=66.470 E(ELEC)=121.435 | | E(HARM)=294.437 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=5.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : 0.02047 0.00490 -0.02786 ang. mom. [amu A/ps] : -51188.32598 85955.98774 15710.85830 kin. ener. [Kcal/mol] : 0.29318 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: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4025 SELRPN: 0 atoms have been selected out of 4025 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : -0.02551 -0.02208 0.02577 ang. mom. [amu A/ps] : 103619.75917-176999.04214-271940.17524 kin. ener. [Kcal/mol] : 0.43351 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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 10392 exclusions, 3543 interactions(1-4) and 6849 GB exclusions NBONDS: found 396377 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)=-892.004 E(kin)=5973.789 temperature=497.913 | | Etotal =-6865.793 grad(E)=36.436 E(BOND)=2066.723 E(ANGL)=1518.036 | | E(DIHE)=1836.400 E(IMPR)=105.322 E(VDW )=622.074 E(ELEC)=-13057.603 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=38.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-829.624 E(kin)=6083.981 temperature=507.097 | | Etotal =-6913.604 grad(E)=36.505 E(BOND)=2018.489 E(ANGL)=1660.205 | | E(DIHE)=1556.844 E(IMPR)=129.060 E(VDW )=446.533 E(ELEC)=-12771.976 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=41.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-776.437 E(kin)=5994.733 temperature=499.658 | | Etotal =-6771.170 grad(E)=36.803 E(BOND)=2080.063 E(ANGL)=1664.577 | | E(DIHE)=1668.412 E(IMPR)=122.917 E(VDW )=593.711 E(ELEC)=-12949.659 | | E(HARM)=0.000 E(CDIH)=10.001 E(NCS )=0.000 E(NOE )=38.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.177 E(kin)=74.897 temperature=6.243 | | Etotal =93.541 grad(E)=0.327 E(BOND)=61.169 E(ANGL)=67.584 | | E(DIHE)=73.819 E(IMPR)=7.307 E(VDW )=88.272 E(ELEC)=111.159 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=6.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1056.498 E(kin)=6060.869 temperature=505.171 | | Etotal =-7117.366 grad(E)=36.074 E(BOND)=1910.610 E(ANGL)=1670.041 | | E(DIHE)=1464.822 E(IMPR)=124.718 E(VDW )=276.144 E(ELEC)=-12650.633 | | E(HARM)=0.000 E(CDIH)=10.284 E(NCS )=0.000 E(NOE )=76.649 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-963.301 E(kin)=6024.888 temperature=502.172 | | Etotal =-6988.188 grad(E)=36.480 E(BOND)=2031.492 E(ANGL)=1722.636 | | E(DIHE)=1485.777 E(IMPR)=125.669 E(VDW )=342.517 E(ELEC)=-12772.638 | | E(HARM)=0.000 E(CDIH)=11.238 E(NCS )=0.000 E(NOE )=65.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.425 E(kin)=43.545 temperature=3.629 | | Etotal =65.275 grad(E)=0.233 E(BOND)=58.901 E(ANGL)=30.905 | | E(DIHE)=31.823 E(IMPR)=5.096 E(VDW )=59.786 E(ELEC)=53.525 | | E(HARM)=0.000 E(CDIH)=4.817 E(NCS )=0.000 E(NOE )=10.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-869.869 E(kin)=6009.810 temperature=500.915 | | Etotal =-6879.679 grad(E)=36.641 E(BOND)=2055.778 E(ANGL)=1693.607 | | E(DIHE)=1577.094 E(IMPR)=124.293 E(VDW )=468.114 E(ELEC)=-12861.149 | | E(HARM)=0.000 E(CDIH)=10.620 E(NCS )=0.000 E(NOE )=51.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.197 E(kin)=63.089 temperature=5.258 | | Etotal =135.202 grad(E)=0.327 E(BOND)=64.771 E(ANGL)=60.034 | | E(DIHE)=107.563 E(IMPR)=6.448 E(VDW )=146.485 E(ELEC)=124.277 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=15.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 400114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1222.303 E(kin)=6107.066 temperature=509.021 | | Etotal =-7329.369 grad(E)=35.910 E(BOND)=1941.581 E(ANGL)=1656.237 | | E(DIHE)=1419.541 E(IMPR)=139.854 E(VDW )=404.056 E(ELEC)=-12968.986 | | E(HARM)=0.000 E(CDIH)=8.349 E(NCS )=0.000 E(NOE )=69.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1117.505 E(kin)=6021.865 temperature=501.920 | | Etotal =-7139.370 grad(E)=36.212 E(BOND)=1996.130 E(ANGL)=1692.223 | | E(DIHE)=1432.173 E(IMPR)=134.115 E(VDW )=379.249 E(ELEC)=-12849.493 | | E(HARM)=0.000 E(CDIH)=14.331 E(NCS )=0.000 E(NOE )=61.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.350 E(kin)=43.684 temperature=3.641 | | Etotal =80.413 grad(E)=0.283 E(BOND)=55.665 E(ANGL)=29.211 | | E(DIHE)=10.653 E(IMPR)=3.374 E(VDW )=48.325 E(ELEC)=99.220 | | E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=5.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-952.414 E(kin)=6013.828 temperature=501.250 | | Etotal =-6966.243 grad(E)=36.498 E(BOND)=2035.895 E(ANGL)=1693.145 | | E(DIHE)=1528.787 E(IMPR)=127.567 E(VDW )=438.492 E(ELEC)=-12857.263 | | E(HARM)=0.000 E(CDIH)=11.857 E(NCS )=0.000 E(NOE )=55.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.155 E(kin)=57.636 temperature=4.804 | | Etotal =171.255 grad(E)=0.372 E(BOND)=67.973 E(ANGL)=51.842 | | E(DIHE)=111.437 E(IMPR)=7.276 E(VDW )=129.763 E(ELEC)=116.654 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=14.131 | | 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 404960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1387.880 E(kin)=6026.321 temperature=502.291 | | Etotal =-7414.202 grad(E)=35.721 E(BOND)=1907.260 E(ANGL)=1733.652 | | E(DIHE)=1425.933 E(IMPR)=152.793 E(VDW )=510.821 E(ELEC)=-13225.825 | | E(HARM)=0.000 E(CDIH)=12.997 E(NCS )=0.000 E(NOE )=68.167 | | 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)=-1345.711 E(kin)=6016.700 temperature=501.489 | | Etotal =-7362.410 grad(E)=35.893 E(BOND)=1973.576 E(ANGL)=1733.682 | | E(DIHE)=1429.942 E(IMPR)=143.766 E(VDW )=466.054 E(ELEC)=-13193.368 | | E(HARM)=0.000 E(CDIH)=13.165 E(NCS )=0.000 E(NOE )=70.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.293 E(kin)=39.198 temperature=3.267 | | Etotal =46.079 grad(E)=0.278 E(BOND)=52.028 E(ANGL)=28.935 | | E(DIHE)=11.011 E(IMPR)=6.278 E(VDW )=28.544 E(ELEC)=78.116 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=7.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1050.738 E(kin)=6014.546 temperature=501.310 | | Etotal =-7065.285 grad(E)=36.347 E(BOND)=2020.315 E(ANGL)=1703.280 | | E(DIHE)=1504.076 E(IMPR)=131.617 E(VDW )=445.383 E(ELEC)=-12941.289 | | E(HARM)=0.000 E(CDIH)=12.184 E(NCS )=0.000 E(NOE )=59.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=216.942 E(kin)=53.638 temperature=4.471 | | Etotal =227.936 grad(E)=0.438 E(BOND)=69.787 E(ANGL)=50.330 | | E(DIHE)=105.716 E(IMPR)=9.938 E(VDW )=113.908 E(ELEC)=181.419 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=14.515 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 410023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 412745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 415011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1528.573 E(kin)=5991.847 temperature=499.418 | | Etotal =-7520.420 grad(E)=35.426 E(BOND)=1930.804 E(ANGL)=1728.710 | | E(DIHE)=1460.078 E(IMPR)=160.020 E(VDW )=532.305 E(ELEC)=-13407.118 | | E(HARM)=0.000 E(CDIH)=14.106 E(NCS )=0.000 E(NOE )=60.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1456.683 E(kin)=6014.987 temperature=501.346 | | Etotal =-7471.669 grad(E)=35.777 E(BOND)=1963.481 E(ANGL)=1725.340 | | E(DIHE)=1434.991 E(IMPR)=162.584 E(VDW )=522.538 E(ELEC)=-13358.420 | | E(HARM)=0.000 E(CDIH)=16.478 E(NCS )=0.000 E(NOE )=61.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.575 E(kin)=38.359 temperature=3.197 | | Etotal =66.156 grad(E)=0.276 E(BOND)=55.315 E(ANGL)=23.145 | | E(DIHE)=10.510 E(IMPR)=4.366 E(VDW )=11.914 E(ELEC)=65.503 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=6.526 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1131.927 E(kin)=6014.634 temperature=501.317 | | Etotal =-7146.562 grad(E)=36.233 E(BOND)=2008.948 E(ANGL)=1707.692 | | E(DIHE)=1490.259 E(IMPR)=137.810 E(VDW )=460.814 E(ELEC)=-13024.715 | | E(HARM)=0.000 E(CDIH)=13.043 E(NCS )=0.000 E(NOE )=59.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=254.279 E(kin)=50.951 temperature=4.247 | | Etotal =262.418 grad(E)=0.470 E(BOND)=70.887 E(ANGL)=47.026 | | E(DIHE)=98.623 E(IMPR)=15.371 E(VDW )=106.588 E(ELEC)=234.581 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=13.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 416157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 418850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 420221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1633.393 E(kin)=5914.383 temperature=492.961 | | Etotal =-7547.776 grad(E)=35.434 E(BOND)=1911.023 E(ANGL)=1837.716 | | E(DIHE)=1409.354 E(IMPR)=141.333 E(VDW )=428.061 E(ELEC)=-13380.815 | | E(HARM)=0.000 E(CDIH)=16.816 E(NCS )=0.000 E(NOE )=88.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1565.880 E(kin)=6010.174 temperature=500.945 | | Etotal =-7576.054 grad(E)=35.489 E(BOND)=1930.163 E(ANGL)=1743.548 | | E(DIHE)=1426.049 E(IMPR)=151.094 E(VDW )=484.368 E(ELEC)=-13390.859 | | E(HARM)=0.000 E(CDIH)=13.461 E(NCS )=0.000 E(NOE )=66.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.773 E(kin)=54.654 temperature=4.555 | | Etotal =86.526 grad(E)=0.325 E(BOND)=48.362 E(ANGL)=43.435 | | E(DIHE)=20.911 E(IMPR)=5.606 E(VDW )=41.085 E(ELEC)=43.815 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=6.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1204.253 E(kin)=6013.891 temperature=501.255 | | Etotal =-7218.144 grad(E)=36.109 E(BOND)=1995.818 E(ANGL)=1713.668 | | E(DIHE)=1479.557 E(IMPR)=140.024 E(VDW )=464.740 E(ELEC)=-13085.739 | | E(HARM)=0.000 E(CDIH)=13.112 E(NCS )=0.000 E(NOE )=60.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=284.420 E(kin)=51.613 temperature=4.302 | | Etotal =290.265 grad(E)=0.528 E(BOND)=73.752 E(ANGL)=48.331 | | E(DIHE)=93.546 E(IMPR)=15.054 E(VDW )=99.125 E(ELEC)=254.551 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=12.737 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 421983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 425464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 426970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 428342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1785.002 E(kin)=6041.096 temperature=503.523 | | Etotal =-7826.098 grad(E)=35.610 E(BOND)=1912.895 E(ANGL)=1709.024 | | E(DIHE)=1429.025 E(IMPR)=148.210 E(VDW )=469.312 E(ELEC)=-13565.826 | | E(HARM)=0.000 E(CDIH)=9.248 E(NCS )=0.000 E(NOE )=62.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1658.342 E(kin)=6022.842 temperature=502.001 | | Etotal =-7681.184 grad(E)=35.273 E(BOND)=1915.153 E(ANGL)=1739.610 | | E(DIHE)=1427.440 E(IMPR)=152.157 E(VDW )=446.350 E(ELEC)=-13444.349 | | E(HARM)=0.000 E(CDIH)=13.692 E(NCS )=0.000 E(NOE )=68.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.399 E(kin)=55.842 temperature=4.654 | | Etotal =93.272 grad(E)=0.509 E(BOND)=52.835 E(ANGL)=53.857 | | E(DIHE)=18.272 E(IMPR)=4.538 E(VDW )=24.754 E(ELEC)=65.834 | | E(HARM)=0.000 E(CDIH)=6.085 E(NCS )=0.000 E(NOE )=10.550 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1269.123 E(kin)=6015.170 temperature=501.362 | | Etotal =-7284.292 grad(E)=35.990 E(BOND)=1984.294 E(ANGL)=1717.374 | | E(DIHE)=1472.112 E(IMPR)=141.757 E(VDW )=462.112 E(ELEC)=-13136.969 | | E(HARM)=0.000 E(CDIH)=13.195 E(NCS )=0.000 E(NOE )=61.833 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=308.368 E(kin)=52.332 temperature=4.362 | | Etotal =315.775 grad(E)=0.601 E(BOND)=76.536 E(ANGL)=49.990 | | E(DIHE)=88.775 E(IMPR)=14.670 E(VDW )=92.472 E(ELEC)=268.153 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=12.766 | | 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 429817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1810.853 E(kin)=5970.674 temperature=497.653 | | Etotal =-7781.527 grad(E)=35.597 E(BOND)=1948.410 E(ANGL)=1680.648 | | E(DIHE)=1409.098 E(IMPR)=172.212 E(VDW )=480.876 E(ELEC)=-13547.331 | | E(HARM)=0.000 E(CDIH)=12.913 E(NCS )=0.000 E(NOE )=61.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1848.791 E(kin)=6000.022 temperature=500.099 | | Etotal =-7848.812 grad(E)=35.047 E(BOND)=1898.235 E(ANGL)=1697.603 | | E(DIHE)=1428.349 E(IMPR)=159.984 E(VDW )=474.325 E(ELEC)=-13576.372 | | E(HARM)=0.000 E(CDIH)=12.155 E(NCS )=0.000 E(NOE )=56.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.120 E(kin)=47.322 temperature=3.944 | | Etotal =53.328 grad(E)=0.415 E(BOND)=55.513 E(ANGL)=40.987 | | E(DIHE)=11.447 E(IMPR)=6.879 E(VDW )=19.498 E(ELEC)=61.201 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=8.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1341.581 E(kin)=6013.276 temperature=501.204 | | Etotal =-7354.857 grad(E)=35.872 E(BOND)=1973.537 E(ANGL)=1714.902 | | E(DIHE)=1466.641 E(IMPR)=144.036 E(VDW )=463.639 E(ELEC)=-13191.895 | | E(HARM)=0.000 E(CDIH)=13.065 E(NCS )=0.000 E(NOE )=61.217 | | 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 400 steps ----------------------- | E(kin)+E(total)=346.500 E(kin)=51.974 temperature=4.332 | | Etotal =349.945 grad(E)=0.659 E(BOND)=79.504 E(ANGL)=49.390 | | E(DIHE)=84.391 E(IMPR)=15.184 E(VDW )=86.868 E(ELEC)=290.695 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=12.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 437213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 438708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 440250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1836.079 E(kin)=5969.851 temperature=497.584 | | Etotal =-7805.930 grad(E)=35.126 E(BOND)=1939.588 E(ANGL)=1712.772 | | E(DIHE)=1394.369 E(IMPR)=166.407 E(VDW )=532.200 E(ELEC)=-13614.309 | | E(HARM)=0.000 E(CDIH)=17.624 E(NCS )=0.000 E(NOE )=45.419 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1830.215 E(kin)=6001.231 temperature=500.200 | | Etotal =-7831.446 grad(E)=35.220 E(BOND)=1906.787 E(ANGL)=1714.354 | | E(DIHE)=1398.379 E(IMPR)=167.074 E(VDW )=485.662 E(ELEC)=-13575.121 | | E(HARM)=0.000 E(CDIH)=13.758 E(NCS )=0.000 E(NOE )=57.661 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.925 E(kin)=44.425 temperature=3.703 | | Etotal =48.905 grad(E)=0.510 E(BOND)=49.700 E(ANGL)=51.163 | | E(DIHE)=7.333 E(IMPR)=7.772 E(VDW )=22.942 E(ELEC)=53.464 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=9.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1395.874 E(kin)=6011.938 temperature=501.092 | | Etotal =-7407.811 grad(E)=35.799 E(BOND)=1966.120 E(ANGL)=1714.841 | | E(DIHE)=1459.057 E(IMPR)=146.596 E(VDW )=466.086 E(ELEC)=-13234.475 | | E(HARM)=0.000 E(CDIH)=13.142 E(NCS )=0.000 E(NOE )=60.822 | | 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 450 steps ----------------------- | E(kin)+E(total)=361.020 E(kin)=51.330 temperature=4.278 | | Etotal =362.703 grad(E)=0.676 E(BOND)=79.580 E(ANGL)=49.590 | | E(DIHE)=82.442 E(IMPR)=16.251 E(VDW )=82.547 E(ELEC)=299.894 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=12.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 443270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1843.985 E(kin)=6021.625 temperature=501.900 | | Etotal =-7865.609 grad(E)=34.959 E(BOND)=1966.036 E(ANGL)=1672.174 | | E(DIHE)=1418.236 E(IMPR)=163.676 E(VDW )=511.017 E(ELEC)=-13675.441 | | E(HARM)=0.000 E(CDIH)=26.239 E(NCS )=0.000 E(NOE )=52.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1834.892 E(kin)=6000.136 temperature=500.109 | | Etotal =-7835.028 grad(E)=35.270 E(BOND)=1912.297 E(ANGL)=1723.864 | | E(DIHE)=1411.619 E(IMPR)=163.740 E(VDW )=526.800 E(ELEC)=-13642.109 | | E(HARM)=0.000 E(CDIH)=15.288 E(NCS )=0.000 E(NOE )=53.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.282 E(kin)=49.925 temperature=4.161 | | Etotal =60.173 grad(E)=0.527 E(BOND)=48.446 E(ANGL)=46.220 | | E(DIHE)=12.962 E(IMPR)=2.357 E(VDW )=40.663 E(ELEC)=34.838 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=6.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1439.776 E(kin)=6010.758 temperature=500.994 | | Etotal =-7450.533 grad(E)=35.746 E(BOND)=1960.738 E(ANGL)=1715.744 | | E(DIHE)=1454.313 E(IMPR)=148.310 E(VDW )=472.157 E(ELEC)=-13275.239 | | E(HARM)=0.000 E(CDIH)=13.357 E(NCS )=0.000 E(NOE )=60.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=367.086 E(kin)=51.314 temperature=4.277 | | Etotal =367.677 grad(E)=0.682 E(BOND)=78.709 E(ANGL)=49.338 | | E(DIHE)=79.601 E(IMPR)=16.269 E(VDW )=81.423 E(ELEC)=309.870 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=11.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 449946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1988.903 E(kin)=5963.644 temperature=497.067 | | Etotal =-7952.547 grad(E)=34.861 E(BOND)=1947.993 E(ANGL)=1671.491 | | E(DIHE)=1370.508 E(IMPR)=135.792 E(VDW )=441.607 E(ELEC)=-13616.862 | | E(HARM)=0.000 E(CDIH)=19.335 E(NCS )=0.000 E(NOE )=77.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1909.518 E(kin)=6015.399 temperature=501.381 | | Etotal =-7924.916 grad(E)=35.209 E(BOND)=1900.206 E(ANGL)=1715.426 | | E(DIHE)=1395.608 E(IMPR)=153.002 E(VDW )=478.641 E(ELEC)=-13643.786 | | E(HARM)=0.000 E(CDIH)=15.356 E(NCS )=0.000 E(NOE )=60.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.372 E(kin)=47.229 temperature=3.937 | | Etotal =84.927 grad(E)=0.363 E(BOND)=53.733 E(ANGL)=34.527 | | E(DIHE)=10.815 E(IMPR)=6.097 E(VDW )=51.125 E(ELEC)=37.227 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=12.606 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1482.479 E(kin)=6011.180 temperature=501.029 | | Etotal =-7493.659 grad(E)=35.698 E(BOND)=1955.235 E(ANGL)=1715.715 | | E(DIHE)=1448.976 E(IMPR)=148.736 E(VDW )=472.747 E(ELEC)=-13308.743 | | E(HARM)=0.000 E(CDIH)=13.538 E(NCS )=0.000 E(NOE )=60.137 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=375.803 E(kin)=50.974 temperature=4.249 | | Etotal =377.029 grad(E)=0.677 E(BOND)=78.723 E(ANGL)=48.180 | | E(DIHE)=77.819 E(IMPR)=15.679 E(VDW )=79.171 E(ELEC)=314.073 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=11.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1983.665 E(kin)=6051.479 temperature=504.388 | | Etotal =-8035.144 grad(E)=34.267 E(BOND)=1884.476 E(ANGL)=1721.381 | | E(DIHE)=1385.143 E(IMPR)=151.627 E(VDW )=586.220 E(ELEC)=-13816.845 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=48.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1945.103 E(kin)=5999.210 temperature=500.031 | | Etotal =-7944.313 grad(E)=35.062 E(BOND)=1892.689 E(ANGL)=1731.009 | | E(DIHE)=1381.145 E(IMPR)=145.263 E(VDW )=480.055 E(ELEC)=-13641.444 | | E(HARM)=0.000 E(CDIH)=11.803 E(NCS )=0.000 E(NOE )=55.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.671 E(kin)=47.587 temperature=3.966 | | Etotal =58.887 grad(E)=0.370 E(BOND)=53.880 E(ANGL)=34.366 | | E(DIHE)=6.784 E(IMPR)=7.422 E(VDW )=67.030 E(ELEC)=99.810 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=8.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1521.031 E(kin)=6010.182 temperature=500.946 | | Etotal =-7531.213 grad(E)=35.645 E(BOND)=1950.023 E(ANGL)=1716.989 | | E(DIHE)=1443.324 E(IMPR)=148.447 E(VDW )=473.356 E(ELEC)=-13336.468 | | E(HARM)=0.000 E(CDIH)=13.394 E(NCS )=0.000 E(NOE )=59.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=382.011 E(kin)=50.808 temperature=4.235 | | Etotal =382.240 grad(E)=0.680 E(BOND)=78.877 E(ANGL)=47.373 | | E(DIHE)=76.853 E(IMPR)=15.194 E(VDW )=78.257 E(ELEC)=315.764 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=11.844 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2000.760 E(kin)=5963.154 temperature=497.026 | | Etotal =-7963.913 grad(E)=34.968 E(BOND)=1897.173 E(ANGL)=1767.160 | | E(DIHE)=1388.789 E(IMPR)=149.700 E(VDW )=435.352 E(ELEC)=-13663.686 | | E(HARM)=0.000 E(CDIH)=11.209 E(NCS )=0.000 E(NOE )=50.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1972.136 E(kin)=6000.678 temperature=500.154 | | Etotal =-7972.814 grad(E)=35.034 E(BOND)=1897.050 E(ANGL)=1714.138 | | E(DIHE)=1378.015 E(IMPR)=148.502 E(VDW )=485.025 E(ELEC)=-13671.967 | | E(HARM)=0.000 E(CDIH)=13.497 E(NCS )=0.000 E(NOE )=62.926 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.729 E(kin)=39.073 temperature=3.257 | | Etotal =45.011 grad(E)=0.201 E(BOND)=41.549 E(ANGL)=37.710 | | E(DIHE)=7.093 E(IMPR)=3.282 E(VDW )=47.653 E(ELEC)=56.226 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=10.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1555.732 E(kin)=6009.451 temperature=500.885 | | Etotal =-7565.183 grad(E)=35.598 E(BOND)=1945.948 E(ANGL)=1716.770 | | E(DIHE)=1438.300 E(IMPR)=148.451 E(VDW )=474.254 E(ELEC)=-13362.276 | | E(HARM)=0.000 E(CDIH)=13.402 E(NCS )=0.000 E(NOE )=59.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=386.284 E(kin)=50.067 temperature=4.173 | | Etotal =385.838 grad(E)=0.675 E(BOND)=77.943 E(ANGL)=46.706 | | E(DIHE)=75.887 E(IMPR)=14.626 E(VDW )=76.403 E(ELEC)=316.659 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=11.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1996.601 E(kin)=5991.799 temperature=499.414 | | Etotal =-7988.399 grad(E)=35.138 E(BOND)=1891.065 E(ANGL)=1770.933 | | E(DIHE)=1385.132 E(IMPR)=142.467 E(VDW )=462.168 E(ELEC)=-13721.860 | | E(HARM)=0.000 E(CDIH)=13.514 E(NCS )=0.000 E(NOE )=68.181 | | 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)=-1972.562 E(kin)=5999.204 temperature=500.031 | | Etotal =-7971.767 grad(E)=35.069 E(BOND)=1892.747 E(ANGL)=1733.581 | | E(DIHE)=1387.046 E(IMPR)=149.463 E(VDW )=431.482 E(ELEC)=-13633.011 | | E(HARM)=0.000 E(CDIH)=12.024 E(NCS )=0.000 E(NOE )=54.900 | | 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)=27.239 E(kin)=40.485 temperature=3.374 | | Etotal =45.537 grad(E)=0.215 E(BOND)=45.023 E(ANGL)=33.163 | | E(DIHE)=6.261 E(IMPR)=2.731 E(VDW )=21.916 E(ELEC)=50.643 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=4.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1585.505 E(kin)=6008.719 temperature=500.824 | | Etotal =-7594.224 grad(E)=35.560 E(BOND)=1942.148 E(ANGL)=1717.971 | | E(DIHE)=1434.639 E(IMPR)=148.524 E(VDW )=471.198 E(ELEC)=-13381.614 | | E(HARM)=0.000 E(CDIH)=13.303 E(NCS )=0.000 E(NOE )=59.607 | | 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 700 steps ----------------------- | E(kin)+E(total)=387.471 E(kin)=49.515 temperature=4.127 | | Etotal =386.459 grad(E)=0.667 E(BOND)=77.289 E(ANGL)=46.076 | | E(DIHE)=74.327 E(IMPR)=14.115 E(VDW )=74.674 E(ELEC)=313.297 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=11.526 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1974.387 E(kin)=6060.613 temperature=505.149 | | Etotal =-8035.000 grad(E)=35.152 E(BOND)=1875.871 E(ANGL)=1753.101 | | E(DIHE)=1363.377 E(IMPR)=154.230 E(VDW )=390.541 E(ELEC)=-13652.244 | | E(HARM)=0.000 E(CDIH)=9.793 E(NCS )=0.000 E(NOE )=70.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1982.088 E(kin)=5998.355 temperature=499.960 | | Etotal =-7980.443 grad(E)=35.072 E(BOND)=1889.011 E(ANGL)=1736.483 | | E(DIHE)=1371.281 E(IMPR)=149.131 E(VDW )=443.906 E(ELEC)=-13648.391 | | E(HARM)=0.000 E(CDIH)=13.442 E(NCS )=0.000 E(NOE )=64.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.384 E(kin)=37.538 temperature=3.129 | | Etotal =38.079 grad(E)=0.280 E(BOND)=40.530 E(ANGL)=30.942 | | E(DIHE)=4.595 E(IMPR)=8.501 E(VDW )=27.352 E(ELEC)=31.118 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=7.904 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1611.944 E(kin)=6008.028 temperature=500.766 | | Etotal =-7619.972 grad(E)=35.527 E(BOND)=1938.605 E(ANGL)=1719.205 | | E(DIHE)=1430.415 E(IMPR)=148.564 E(VDW )=469.379 E(ELEC)=-13399.399 | | E(HARM)=0.000 E(CDIH)=13.313 E(NCS )=0.000 E(NOE )=59.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=387.204 E(kin)=48.876 temperature=4.074 | | Etotal =385.709 grad(E)=0.660 E(BOND)=76.554 E(ANGL)=45.460 | | E(DIHE)=73.535 E(IMPR)=13.813 E(VDW )=72.805 E(ELEC)=310.007 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=11.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2092.426 E(kin)=6107.123 temperature=509.026 | | Etotal =-8199.549 grad(E)=34.637 E(BOND)=1798.841 E(ANGL)=1672.678 | | E(DIHE)=1371.136 E(IMPR)=137.836 E(VDW )=339.969 E(ELEC)=-13605.894 | | E(HARM)=0.000 E(CDIH)=14.560 E(NCS )=0.000 E(NOE )=71.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2012.485 E(kin)=6013.932 temperature=501.259 | | Etotal =-8026.417 grad(E)=34.966 E(BOND)=1887.485 E(ANGL)=1709.978 | | E(DIHE)=1371.516 E(IMPR)=145.436 E(VDW )=379.054 E(ELEC)=-13592.789 | | E(HARM)=0.000 E(CDIH)=12.476 E(NCS )=0.000 E(NOE )=60.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.766 E(kin)=57.252 temperature=4.772 | | Etotal =67.072 grad(E)=0.434 E(BOND)=42.827 E(ANGL)=36.789 | | E(DIHE)=4.858 E(IMPR)=5.196 E(VDW )=27.093 E(ELEC)=40.425 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=7.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1636.978 E(kin)=6008.397 temperature=500.797 | | Etotal =-7645.375 grad(E)=35.492 E(BOND)=1935.410 E(ANGL)=1718.628 | | E(DIHE)=1426.734 E(IMPR)=148.369 E(VDW )=463.734 E(ELEC)=-13411.486 | | E(HARM)=0.000 E(CDIH)=13.260 E(NCS )=0.000 E(NOE )=59.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=387.288 E(kin)=49.462 temperature=4.123 | | Etotal =386.567 grad(E)=0.662 E(BOND)=75.908 E(ANGL)=45.022 | | E(DIHE)=72.623 E(IMPR)=13.458 E(VDW )=74.117 E(ELEC)=303.960 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=11.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2010.358 E(kin)=5950.229 temperature=495.949 | | Etotal =-7960.587 grad(E)=35.143 E(BOND)=1857.665 E(ANGL)=1744.705 | | E(DIHE)=1368.064 E(IMPR)=132.246 E(VDW )=414.433 E(ELEC)=-13539.834 | | E(HARM)=0.000 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=55.811 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2065.837 E(kin)=5985.470 temperature=498.886 | | Etotal =-8051.307 grad(E)=34.979 E(BOND)=1879.805 E(ANGL)=1703.077 | | E(DIHE)=1376.513 E(IMPR)=144.632 E(VDW )=376.993 E(ELEC)=-13603.094 | | E(HARM)=0.000 E(CDIH)=11.210 E(NCS )=0.000 E(NOE )=59.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.564 E(kin)=43.972 temperature=3.665 | | Etotal =64.676 grad(E)=0.356 E(BOND)=40.709 E(ANGL)=32.912 | | E(DIHE)=7.704 E(IMPR)=4.762 E(VDW )=28.920 E(ELEC)=34.838 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=4.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1662.205 E(kin)=6007.048 temperature=500.685 | | Etotal =-7669.253 grad(E)=35.462 E(BOND)=1932.139 E(ANGL)=1717.714 | | E(DIHE)=1423.780 E(IMPR)=148.149 E(VDW )=458.631 E(ELEC)=-13422.757 | | E(HARM)=0.000 E(CDIH)=13.140 E(NCS )=0.000 E(NOE )=59.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=389.210 E(kin)=49.451 temperature=4.122 | | Etotal =387.315 grad(E)=0.660 E(BOND)=75.444 E(ANGL)=44.552 | | E(DIHE)=71.463 E(IMPR)=13.137 E(VDW )=75.073 E(ELEC)=298.430 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=10.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2141.163 E(kin)=6077.868 temperature=506.588 | | Etotal =-8219.031 grad(E)=34.709 E(BOND)=1822.154 E(ANGL)=1666.508 | | E(DIHE)=1337.912 E(IMPR)=133.861 E(VDW )=384.511 E(ELEC)=-13629.290 | | E(HARM)=0.000 E(CDIH)=11.569 E(NCS )=0.000 E(NOE )=53.744 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2039.291 E(kin)=6018.265 temperature=501.620 | | Etotal =-8057.556 grad(E)=35.079 E(BOND)=1885.944 E(ANGL)=1691.671 | | E(DIHE)=1361.597 E(IMPR)=136.144 E(VDW )=377.067 E(ELEC)=-13575.608 | | E(HARM)=0.000 E(CDIH)=14.372 E(NCS )=0.000 E(NOE )=51.257 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.264 E(kin)=37.762 temperature=3.147 | | Etotal =62.649 grad(E)=0.312 E(BOND)=39.864 E(ANGL)=32.003 | | E(DIHE)=9.426 E(IMPR)=2.931 E(VDW )=25.922 E(ELEC)=49.075 | | E(HARM)=0.000 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=5.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1683.154 E(kin)=6007.672 temperature=500.737 | | Etotal =-7690.826 grad(E)=35.441 E(BOND)=1929.573 E(ANGL)=1716.267 | | E(DIHE)=1420.325 E(IMPR)=147.482 E(VDW )=454.100 E(ELEC)=-13431.249 | | E(HARM)=0.000 E(CDIH)=13.208 E(NCS )=0.000 E(NOE )=59.469 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=388.071 E(kin)=48.943 temperature=4.079 | | Etotal =387.050 grad(E)=0.651 E(BOND)=74.671 E(ANGL)=44.352 | | E(DIHE)=70.930 E(IMPR)=13.078 E(VDW )=75.559 E(ELEC)=292.357 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=10.844 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2152.240 E(kin)=6006.944 temperature=500.676 | | Etotal =-8159.184 grad(E)=34.346 E(BOND)=1827.108 E(ANGL)=1719.506 | | E(DIHE)=1346.756 E(IMPR)=140.356 E(VDW )=311.840 E(ELEC)=-13580.481 | | E(HARM)=0.000 E(CDIH)=9.557 E(NCS )=0.000 E(NOE )=66.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2147.463 E(kin)=5997.244 temperature=499.868 | | Etotal =-8144.707 grad(E)=34.912 E(BOND)=1874.703 E(ANGL)=1685.869 | | E(DIHE)=1340.522 E(IMPR)=137.526 E(VDW )=379.708 E(ELEC)=-13633.519 | | E(HARM)=0.000 E(CDIH)=12.540 E(NCS )=0.000 E(NOE )=57.945 | | 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)=24.779 E(kin)=43.451 temperature=3.622 | | Etotal =47.006 grad(E)=0.325 E(BOND)=36.738 E(ANGL)=37.398 | | E(DIHE)=7.210 E(IMPR)=8.200 E(VDW )=31.978 E(ELEC)=25.327 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=7.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1707.592 E(kin)=6007.123 temperature=500.691 | | Etotal =-7714.714 grad(E)=35.413 E(BOND)=1926.685 E(ANGL)=1714.667 | | E(DIHE)=1416.125 E(IMPR)=146.958 E(VDW )=450.184 E(ELEC)=-13441.895 | | E(HARM)=0.000 E(CDIH)=13.173 E(NCS )=0.000 E(NOE )=59.388 | | 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 950 steps ----------------------- | E(kin)+E(total)=391.732 E(kin)=48.725 temperature=4.061 | | Etotal =390.271 grad(E)=0.649 E(BOND)=74.186 E(ANGL)=44.534 | | E(DIHE)=71.320 E(IMPR)=13.058 E(VDW )=75.753 E(ELEC)=288.180 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=10.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2141.767 E(kin)=6019.481 temperature=501.721 | | Etotal =-8161.248 grad(E)=34.544 E(BOND)=1844.664 E(ANGL)=1672.096 | | E(DIHE)=1357.460 E(IMPR)=144.005 E(VDW )=206.506 E(ELEC)=-13454.194 | | E(HARM)=0.000 E(CDIH)=13.108 E(NCS )=0.000 E(NOE )=55.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2124.244 E(kin)=5998.541 temperature=499.976 | | Etotal =-8122.786 grad(E)=34.960 E(BOND)=1880.305 E(ANGL)=1704.967 | | E(DIHE)=1357.565 E(IMPR)=139.244 E(VDW )=279.927 E(ELEC)=-13544.201 | | E(HARM)=0.000 E(CDIH)=12.168 E(NCS )=0.000 E(NOE )=47.239 | | 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)=16.010 E(kin)=40.653 temperature=3.388 | | Etotal =41.590 grad(E)=0.325 E(BOND)=37.784 E(ANGL)=30.149 | | E(DIHE)=8.478 E(IMPR)=8.375 E(VDW )=39.972 E(ELEC)=36.014 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=5.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1728.424 E(kin)=6006.694 temperature=500.655 | | Etotal =-7735.118 grad(E)=35.390 E(BOND)=1924.366 E(ANGL)=1714.182 | | E(DIHE)=1413.197 E(IMPR)=146.572 E(VDW )=441.672 E(ELEC)=-13447.010 | | E(HARM)=0.000 E(CDIH)=13.123 E(NCS )=0.000 E(NOE )=58.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=392.480 E(kin)=48.389 temperature=4.033 | | Etotal =390.758 grad(E)=0.644 E(BOND)=73.498 E(ANGL)=43.977 | | E(DIHE)=70.702 E(IMPR)=12.974 E(VDW )=83.116 E(ELEC)=281.882 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=10.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2101.793 E(kin)=6000.810 temperature=500.165 | | Etotal =-8102.603 grad(E)=34.765 E(BOND)=1874.359 E(ANGL)=1722.812 | | E(DIHE)=1352.558 E(IMPR)=139.166 E(VDW )=267.148 E(ELEC)=-13531.047 | | E(HARM)=0.000 E(CDIH)=12.900 E(NCS )=0.000 E(NOE )=59.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2119.130 E(kin)=5993.708 temperature=499.573 | | Etotal =-8112.838 grad(E)=34.940 E(BOND)=1881.938 E(ANGL)=1704.353 | | E(DIHE)=1353.416 E(IMPR)=139.692 E(VDW )=258.992 E(ELEC)=-13526.732 | | E(HARM)=0.000 E(CDIH)=12.619 E(NCS )=0.000 E(NOE )=62.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.204 E(kin)=36.237 temperature=3.020 | | Etotal =39.160 grad(E)=0.313 E(BOND)=36.274 E(ANGL)=34.931 | | E(DIHE)=6.566 E(IMPR)=3.326 E(VDW )=11.328 E(ELEC)=38.209 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=4.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1747.029 E(kin)=6006.075 temperature=500.604 | | Etotal =-7753.105 grad(E)=35.369 E(BOND)=1922.346 E(ANGL)=1713.714 | | E(DIHE)=1410.350 E(IMPR)=146.244 E(VDW )=432.973 E(ELEC)=-13450.806 | | E(HARM)=0.000 E(CDIH)=13.099 E(NCS )=0.000 E(NOE )=58.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=391.972 E(kin)=47.960 temperature=3.997 | | Etotal =389.826 grad(E)=0.640 E(BOND)=72.725 E(ANGL)=43.639 | | E(DIHE)=70.177 E(IMPR)=12.766 E(VDW )=89.994 E(ELEC)=275.738 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=10.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2034.961 E(kin)=5999.612 temperature=500.065 | | Etotal =-8034.573 grad(E)=35.223 E(BOND)=1849.868 E(ANGL)=1717.266 | | E(DIHE)=1354.461 E(IMPR)=135.275 E(VDW )=291.059 E(ELEC)=-13447.325 | | E(HARM)=0.000 E(CDIH)=15.150 E(NCS )=0.000 E(NOE )=49.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2084.894 E(kin)=5991.788 temperature=499.413 | | Etotal =-8076.682 grad(E)=35.066 E(BOND)=1893.078 E(ANGL)=1696.518 | | E(DIHE)=1365.407 E(IMPR)=136.050 E(VDW )=296.111 E(ELEC)=-13532.689 | | E(HARM)=0.000 E(CDIH)=13.800 E(NCS )=0.000 E(NOE )=55.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.646 E(kin)=38.540 temperature=3.212 | | Etotal =46.218 grad(E)=0.323 E(BOND)=35.422 E(ANGL)=28.218 | | E(DIHE)=10.691 E(IMPR)=2.979 E(VDW )=40.451 E(ELEC)=42.276 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=2.769 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1762.387 E(kin)=6005.426 temperature=500.550 | | Etotal =-7767.813 grad(E)=35.355 E(BOND)=1921.015 E(ANGL)=1712.932 | | E(DIHE)=1408.307 E(IMPR)=145.781 E(VDW )=426.752 E(ELEC)=-13454.528 | | E(HARM)=0.000 E(CDIH)=13.131 E(NCS )=0.000 E(NOE )=58.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=389.403 E(kin)=47.666 temperature=3.973 | | Etotal =386.907 grad(E)=0.632 E(BOND)=71.713 E(ANGL)=43.207 | | E(DIHE)=69.237 E(IMPR)=12.668 E(VDW )=92.833 E(ELEC)=270.088 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=10.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2070.421 E(kin)=6039.172 temperature=503.362 | | Etotal =-8109.593 grad(E)=35.318 E(BOND)=1878.272 E(ANGL)=1644.470 | | E(DIHE)=1347.797 E(IMPR)=126.055 E(VDW )=328.524 E(ELEC)=-13496.609 | | E(HARM)=0.000 E(CDIH)=12.354 E(NCS )=0.000 E(NOE )=49.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2054.632 E(kin)=6004.447 temperature=500.468 | | Etotal =-8059.079 grad(E)=35.138 E(BOND)=1892.476 E(ANGL)=1678.564 | | E(DIHE)=1351.553 E(IMPR)=134.185 E(VDW )=302.712 E(ELEC)=-13487.352 | | E(HARM)=0.000 E(CDIH)=12.626 E(NCS )=0.000 E(NOE )=56.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.005 E(kin)=35.113 temperature=2.927 | | Etotal =36.125 grad(E)=0.259 E(BOND)=38.509 E(ANGL)=23.280 | | E(DIHE)=5.296 E(IMPR)=6.118 E(VDW )=29.713 E(ELEC)=32.827 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=6.580 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1775.093 E(kin)=6005.383 temperature=500.546 | | Etotal =-7780.476 grad(E)=35.346 E(BOND)=1919.774 E(ANGL)=1711.438 | | E(DIHE)=1405.840 E(IMPR)=145.277 E(VDW )=421.359 E(ELEC)=-13455.955 | | E(HARM)=0.000 E(CDIH)=13.109 E(NCS )=0.000 E(NOE )=58.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=385.487 E(kin)=47.190 temperature=3.933 | | Etotal =383.110 grad(E)=0.622 E(BOND)=70.834 E(ANGL)=43.109 | | E(DIHE)=68.706 E(IMPR)=12.678 E(VDW )=94.453 E(ELEC)=264.325 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=10.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2162.315 E(kin)=6042.288 temperature=503.622 | | Etotal =-8204.603 grad(E)=34.672 E(BOND)=1876.641 E(ANGL)=1703.815 | | E(DIHE)=1353.617 E(IMPR)=140.306 E(VDW )=350.365 E(ELEC)=-13686.172 | | E(HARM)=0.000 E(CDIH)=14.132 E(NCS )=0.000 E(NOE )=42.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2135.097 E(kin)=6009.306 temperature=500.873 | | Etotal =-8144.403 grad(E)=35.004 E(BOND)=1884.453 E(ANGL)=1722.425 | | E(DIHE)=1355.672 E(IMPR)=138.433 E(VDW )=316.403 E(ELEC)=-13626.359 | | E(HARM)=0.000 E(CDIH)=12.594 E(NCS )=0.000 E(NOE )=51.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.747 E(kin)=40.321 temperature=3.361 | | Etotal =42.220 grad(E)=0.345 E(BOND)=34.982 E(ANGL)=42.078 | | E(DIHE)=4.040 E(IMPR)=5.856 E(VDW )=34.316 E(ELEC)=68.645 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=6.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1790.093 E(kin)=6005.547 temperature=500.560 | | Etotal =-7795.640 grad(E)=35.331 E(BOND)=1918.303 E(ANGL)=1711.896 | | E(DIHE)=1403.749 E(IMPR)=144.992 E(VDW )=416.985 E(ELEC)=-13463.055 | | E(HARM)=0.000 E(CDIH)=13.087 E(NCS )=0.000 E(NOE )=58.403 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=384.194 E(kin)=46.930 temperature=3.912 | | Etotal =382.126 grad(E)=0.617 E(BOND)=70.066 E(ANGL)=43.122 | | E(DIHE)=68.008 E(IMPR)=12.543 E(VDW )=95.072 E(ELEC)=261.366 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=10.311 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2213.944 E(kin)=6053.261 temperature=504.537 | | Etotal =-8267.206 grad(E)=34.497 E(BOND)=1869.001 E(ANGL)=1658.042 | | E(DIHE)=1336.814 E(IMPR)=142.375 E(VDW )=314.030 E(ELEC)=-13655.904 | | E(HARM)=0.000 E(CDIH)=10.405 E(NCS )=0.000 E(NOE )=58.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2208.139 E(kin)=6005.166 temperature=500.528 | | Etotal =-8213.305 grad(E)=34.835 E(BOND)=1873.173 E(ANGL)=1716.481 | | E(DIHE)=1339.126 E(IMPR)=134.289 E(VDW )=357.883 E(ELEC)=-13703.201 | | E(HARM)=0.000 E(CDIH)=13.584 E(NCS )=0.000 E(NOE )=55.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.470 E(kin)=41.313 temperature=3.443 | | Etotal =44.763 grad(E)=0.392 E(BOND)=39.709 E(ANGL)=43.884 | | E(DIHE)=7.638 E(IMPR)=5.650 E(VDW )=26.918 E(ELEC)=29.842 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=7.308 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1806.815 E(kin)=6005.532 temperature=500.558 | | Etotal =-7812.347 grad(E)=35.312 E(BOND)=1916.498 E(ANGL)=1712.079 | | E(DIHE)=1401.164 E(IMPR)=144.564 E(VDW )=414.621 E(ELEC)=-13472.661 | | E(HARM)=0.000 E(CDIH)=13.107 E(NCS )=0.000 E(NOE )=58.282 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=385.271 E(kin)=46.719 temperature=3.894 | | Etotal =383.352 grad(E)=0.617 E(BOND)=69.672 E(ANGL)=43.162 | | E(DIHE)=67.844 E(IMPR)=12.518 E(VDW )=94.022 E(ELEC)=260.442 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=10.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2144.286 E(kin)=5936.459 temperature=494.801 | | Etotal =-8080.745 grad(E)=35.369 E(BOND)=1870.310 E(ANGL)=1752.240 | | E(DIHE)=1346.693 E(IMPR)=144.010 E(VDW )=209.808 E(ELEC)=-13470.443 | | E(HARM)=0.000 E(CDIH)=23.677 E(NCS )=0.000 E(NOE )=42.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2195.992 E(kin)=5989.118 temperature=499.190 | | Etotal =-8185.111 grad(E)=34.887 E(BOND)=1864.675 E(ANGL)=1713.287 | | E(DIHE)=1334.888 E(IMPR)=145.479 E(VDW )=236.153 E(ELEC)=-13550.576 | | E(HARM)=0.000 E(CDIH)=14.778 E(NCS )=0.000 E(NOE )=56.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.540 E(kin)=41.711 temperature=3.477 | | Etotal =49.853 grad(E)=0.392 E(BOND)=34.100 E(ANGL)=40.953 | | E(DIHE)=10.969 E(IMPR)=3.397 E(VDW )=47.873 E(ELEC)=68.278 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=5.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1821.783 E(kin)=6004.900 temperature=500.506 | | Etotal =-7826.684 grad(E)=35.295 E(BOND)=1914.504 E(ANGL)=1712.126 | | E(DIHE)=1398.615 E(IMPR)=144.599 E(VDW )=407.757 E(ELEC)=-13475.658 | | E(HARM)=0.000 E(CDIH)=13.171 E(NCS )=0.000 E(NOE )=58.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=385.154 E(kin)=46.643 temperature=3.888 | | Etotal =382.806 grad(E)=0.615 E(BOND)=69.365 E(ANGL)=43.080 | | E(DIHE)=67.770 E(IMPR)=12.295 E(VDW )=98.825 E(ELEC)=256.174 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=10.090 | | 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 484720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2203.203 E(kin)=5955.104 temperature=496.355 | | Etotal =-8158.307 grad(E)=35.223 E(BOND)=1892.539 E(ANGL)=1686.532 | | E(DIHE)=1326.079 E(IMPR)=132.130 E(VDW )=317.416 E(ELEC)=-13580.348 | | E(HARM)=0.000 E(CDIH)=11.407 E(NCS )=0.000 E(NOE )=55.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2165.610 E(kin)=6007.203 temperature=500.698 | | Etotal =-8172.812 grad(E)=34.908 E(BOND)=1873.506 E(ANGL)=1682.627 | | E(DIHE)=1335.353 E(IMPR)=129.938 E(VDW )=255.952 E(ELEC)=-13518.322 | | E(HARM)=0.000 E(CDIH)=13.925 E(NCS )=0.000 E(NOE )=54.209 | | 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)=38.794 E(kin)=54.932 temperature=4.579 | | Etotal =68.373 grad(E)=0.608 E(BOND)=42.975 E(ANGL)=34.248 | | E(DIHE)=8.385 E(IMPR)=3.805 E(VDW )=34.654 E(ELEC)=43.436 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=6.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1834.518 E(kin)=6004.986 temperature=500.513 | | Etotal =-7839.503 grad(E)=35.281 E(BOND)=1912.986 E(ANGL)=1711.033 | | E(DIHE)=1396.272 E(IMPR)=144.056 E(VDW )=402.135 E(ELEC)=-13477.238 | | E(HARM)=0.000 E(CDIH)=13.199 E(NCS )=0.000 E(NOE )=58.054 | | E(COUP)=0.000 E(CARB)=0.000 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)=383.564 E(kin)=46.978 temperature=3.916 | | Etotal =381.522 grad(E)=0.619 E(BOND)=69.005 E(ANGL)=43.147 | | E(DIHE)=67.587 E(IMPR)=12.400 E(VDW )=101.346 E(ELEC)=251.653 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=10.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2171.479 E(kin)=5994.646 temperature=499.651 | | Etotal =-8166.126 grad(E)=34.819 E(BOND)=1887.062 E(ANGL)=1710.926 | | E(DIHE)=1330.308 E(IMPR)=139.537 E(VDW )=353.422 E(ELEC)=-13659.082 | | E(HARM)=0.000 E(CDIH)=21.881 E(NCS )=0.000 E(NOE )=49.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2196.641 E(kin)=5995.188 temperature=499.696 | | Etotal =-8191.829 grad(E)=34.839 E(BOND)=1875.718 E(ANGL)=1702.916 | | E(DIHE)=1333.068 E(IMPR)=136.912 E(VDW )=309.763 E(ELEC)=-13621.849 | | E(HARM)=0.000 E(CDIH)=15.658 E(NCS )=0.000 E(NOE )=55.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.720 E(kin)=54.271 temperature=4.523 | | Etotal =60.829 grad(E)=0.357 E(BOND)=32.435 E(ANGL)=34.517 | | E(DIHE)=5.123 E(IMPR)=5.765 E(VDW )=37.532 E(ELEC)=65.578 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=10.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1847.451 E(kin)=6004.636 temperature=500.484 | | Etotal =-7852.086 grad(E)=35.265 E(BOND)=1911.655 E(ANGL)=1710.743 | | E(DIHE)=1394.015 E(IMPR)=143.801 E(VDW )=398.836 E(ELEC)=-13482.403 | | E(HARM)=0.000 E(CDIH)=13.287 E(NCS )=0.000 E(NOE )=57.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=382.657 E(kin)=47.293 temperature=3.942 | | Etotal =380.484 grad(E)=0.617 E(BOND)=68.389 E(ANGL)=42.895 | | E(DIHE)=67.405 E(IMPR)=12.297 E(VDW )=101.234 E(ELEC)=248.880 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=10.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2200.860 E(kin)=5964.273 temperature=497.119 | | Etotal =-8165.133 grad(E)=35.258 E(BOND)=1915.915 E(ANGL)=1662.565 | | E(DIHE)=1327.042 E(IMPR)=130.058 E(VDW )=227.939 E(ELEC)=-13503.360 | | E(HARM)=0.000 E(CDIH)=14.673 E(NCS )=0.000 E(NOE )=60.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2166.440 E(kin)=6002.786 temperature=500.330 | | Etotal =-8169.226 grad(E)=34.906 E(BOND)=1888.598 E(ANGL)=1673.762 | | E(DIHE)=1336.006 E(IMPR)=138.894 E(VDW )=284.193 E(ELEC)=-13556.816 | | E(HARM)=0.000 E(CDIH)=13.213 E(NCS )=0.000 E(NOE )=52.924 | | 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)=29.487 E(kin)=37.165 temperature=3.098 | | Etotal =45.105 grad(E)=0.164 E(BOND)=34.515 E(ANGL)=35.736 | | E(DIHE)=12.497 E(IMPR)=4.491 E(VDW )=21.148 E(ELEC)=40.752 | | E(HARM)=0.000 E(CDIH)=3.801 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 1450 steps ----------------------------- | E(kin)+E(total)=-1858.450 E(kin)=6004.572 temperature=500.478 | | Etotal =-7863.022 grad(E)=35.253 E(BOND)=1910.860 E(ANGL)=1709.468 | | E(DIHE)=1392.015 E(IMPR)=143.632 E(VDW )=394.883 E(ELEC)=-13484.969 | | E(HARM)=0.000 E(CDIH)=13.285 E(NCS )=0.000 E(NOE )=57.806 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=380.519 E(kin)=46.981 temperature=3.916 | | Etotal =378.411 grad(E)=0.611 E(BOND)=67.635 E(ANGL)=43.198 | | E(DIHE)=67.113 E(IMPR)=12.145 E(VDW )=101.725 E(ELEC)=245.045 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=9.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2112.222 E(kin)=6002.106 temperature=500.273 | | Etotal =-8114.328 grad(E)=34.879 E(BOND)=1906.263 E(ANGL)=1719.771 | | E(DIHE)=1305.064 E(IMPR)=136.435 E(VDW )=264.210 E(ELEC)=-13505.270 | | E(HARM)=0.000 E(CDIH)=10.514 E(NCS )=0.000 E(NOE )=48.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2146.867 E(kin)=5987.577 temperature=499.062 | | Etotal =-8134.443 grad(E)=35.029 E(BOND)=1887.081 E(ANGL)=1697.155 | | E(DIHE)=1310.838 E(IMPR)=129.574 E(VDW )=222.119 E(ELEC)=-13449.227 | | E(HARM)=0.000 E(CDIH)=12.402 E(NCS )=0.000 E(NOE )=55.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.031 E(kin)=37.512 temperature=3.127 | | Etotal =63.252 grad(E)=0.290 E(BOND)=36.373 E(ANGL)=38.150 | | E(DIHE)=18.115 E(IMPR)=7.085 E(VDW )=18.085 E(ELEC)=41.960 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=5.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1868.064 E(kin)=6004.005 temperature=500.431 | | Etotal =-7872.070 grad(E)=35.245 E(BOND)=1910.067 E(ANGL)=1709.057 | | E(DIHE)=1389.309 E(IMPR)=143.163 E(VDW )=389.124 E(ELEC)=-13483.777 | | E(HARM)=0.000 E(CDIH)=13.255 E(NCS )=0.000 E(NOE )=57.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=377.822 E(kin)=46.796 temperature=3.900 | | Etotal =375.405 grad(E)=0.604 E(BOND)=66.965 E(ANGL)=43.096 | | E(DIHE)=67.656 E(IMPR)=12.273 E(VDW )=104.765 E(ELEC)=241.133 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=9.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2048.417 E(kin)=6000.052 temperature=500.102 | | Etotal =-8048.469 grad(E)=35.217 E(BOND)=1936.965 E(ANGL)=1782.218 | | E(DIHE)=1304.195 E(IMPR)=139.101 E(VDW )=272.880 E(ELEC)=-13541.959 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=53.712 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2034.257 E(kin)=5991.404 temperature=499.381 | | Etotal =-8025.661 grad(E)=35.267 E(BOND)=1907.601 E(ANGL)=1721.471 | | E(DIHE)=1310.064 E(IMPR)=140.654 E(VDW )=259.928 E(ELEC)=-13429.437 | | E(HARM)=0.000 E(CDIH)=11.843 E(NCS )=0.000 E(NOE )=52.215 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.326 E(kin)=43.355 temperature=3.614 | | Etotal =45.114 grad(E)=0.373 E(BOND)=39.524 E(ANGL)=36.153 | | E(DIHE)=11.068 E(IMPR)=6.025 E(VDW )=32.087 E(ELEC)=65.883 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=5.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1873.425 E(kin)=6003.599 temperature=500.397 | | Etotal =-7877.024 grad(E)=35.246 E(BOND)=1909.988 E(ANGL)=1709.458 | | E(DIHE)=1386.753 E(IMPR)=143.082 E(VDW )=384.956 E(ELEC)=-13482.024 | | E(HARM)=0.000 E(CDIH)=13.210 E(NCS )=0.000 E(NOE )=57.555 | | 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 1550 steps ----------------------- | E(kin)+E(total)=372.882 E(kin)=46.742 temperature=3.896 | | Etotal =370.384 grad(E)=0.598 E(BOND)=66.259 E(ANGL)=42.946 | | E(DIHE)=68.041 E(IMPR)=12.130 E(VDW )=105.716 E(ELEC)=237.701 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=9.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2167.639 E(kin)=6087.397 temperature=507.382 | | Etotal =-8255.036 grad(E)=34.571 E(BOND)=1885.485 E(ANGL)=1632.388 | | E(DIHE)=1302.862 E(IMPR)=129.891 E(VDW )=212.315 E(ELEC)=-13482.963 | | E(HARM)=0.000 E(CDIH)=13.548 E(NCS )=0.000 E(NOE )=51.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2120.947 E(kin)=6015.184 temperature=501.363 | | Etotal =-8136.131 grad(E)=35.138 E(BOND)=1898.584 E(ANGL)=1709.017 | | E(DIHE)=1301.356 E(IMPR)=132.261 E(VDW )=270.033 E(ELEC)=-13517.312 | | E(HARM)=0.000 E(CDIH)=13.703 E(NCS )=0.000 E(NOE )=56.227 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.425 E(kin)=47.581 temperature=3.966 | | Etotal =59.459 grad(E)=0.392 E(BOND)=41.321 E(ANGL)=45.438 | | E(DIHE)=8.937 E(IMPR)=5.119 E(VDW )=39.673 E(ELEC)=59.219 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=7.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1881.160 E(kin)=6003.961 temperature=500.427 | | Etotal =-7885.121 grad(E)=35.243 E(BOND)=1909.631 E(ANGL)=1709.444 | | E(DIHE)=1384.084 E(IMPR)=142.744 E(VDW )=381.365 E(ELEC)=-13483.127 | | E(HARM)=0.000 E(CDIH)=13.225 E(NCS )=0.000 E(NOE )=57.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=369.604 E(kin)=46.812 temperature=3.902 | | Etotal =367.479 grad(E)=0.593 E(BOND)=65.653 E(ANGL)=43.026 | | E(DIHE)=68.616 E(IMPR)=12.120 E(VDW )=106.187 E(ELEC)=234.272 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=9.705 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2208.298 E(kin)=5907.433 temperature=492.382 | | Etotal =-8115.731 grad(E)=34.965 E(BOND)=1943.265 E(ANGL)=1654.066 | | E(DIHE)=1341.738 E(IMPR)=136.469 E(VDW )=378.010 E(ELEC)=-13668.188 | | E(HARM)=0.000 E(CDIH)=11.470 E(NCS )=0.000 E(NOE )=87.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2214.084 E(kin)=5999.469 temperature=500.053 | | Etotal =-8213.553 grad(E)=35.091 E(BOND)=1886.577 E(ANGL)=1689.380 | | E(DIHE)=1328.166 E(IMPR)=136.987 E(VDW )=250.176 E(ELEC)=-13577.757 | | E(HARM)=0.000 E(CDIH)=11.072 E(NCS )=0.000 E(NOE )=61.846 | | 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)=25.162 E(kin)=39.758 temperature=3.314 | | Etotal =43.970 grad(E)=0.279 E(BOND)=32.964 E(ANGL)=31.053 | | E(DIHE)=11.659 E(IMPR)=5.605 E(VDW )=45.557 E(ELEC)=47.180 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=10.624 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1891.249 E(kin)=6003.825 temperature=500.416 | | Etotal =-7895.074 grad(E)=35.238 E(BOND)=1908.933 E(ANGL)=1708.836 | | E(DIHE)=1382.389 E(IMPR)=142.569 E(VDW )=377.389 E(ELEC)=-13485.995 | | E(HARM)=0.000 E(CDIH)=13.160 E(NCS )=0.000 E(NOE )=57.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=368.434 E(kin)=46.620 temperature=3.886 | | Etotal =366.301 grad(E)=0.587 E(BOND)=65.025 E(ANGL)=42.851 | | E(DIHE)=68.276 E(IMPR)=12.015 E(VDW )=107.250 E(ELEC)=231.411 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=9.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2275.259 E(kin)=5988.729 temperature=499.158 | | Etotal =-8263.988 grad(E)=34.585 E(BOND)=1866.654 E(ANGL)=1690.619 | | E(DIHE)=1344.198 E(IMPR)=148.825 E(VDW )=343.422 E(ELEC)=-13725.641 | | E(HARM)=0.000 E(CDIH)=12.720 E(NCS )=0.000 E(NOE )=55.215 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2197.707 E(kin)=6008.668 temperature=500.820 | | Etotal =-8206.376 grad(E)=35.061 E(BOND)=1889.912 E(ANGL)=1743.324 | | E(DIHE)=1329.736 E(IMPR)=140.500 E(VDW )=283.201 E(ELEC)=-13662.158 | | E(HARM)=0.000 E(CDIH)=10.565 E(NCS )=0.000 E(NOE )=58.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.645 E(kin)=52.939 temperature=4.412 | | Etotal =77.296 grad(E)=0.338 E(BOND)=36.360 E(ANGL)=43.334 | | E(DIHE)=14.130 E(IMPR)=7.179 E(VDW )=43.379 E(ELEC)=41.049 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=8.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1900.262 E(kin)=6003.967 temperature=500.428 | | Etotal =-7904.230 grad(E)=35.233 E(BOND)=1908.373 E(ANGL)=1709.850 | | E(DIHE)=1380.841 E(IMPR)=142.508 E(VDW )=374.619 E(ELEC)=-13491.176 | | E(HARM)=0.000 E(CDIH)=13.083 E(NCS )=0.000 E(NOE )=57.671 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=366.778 E(kin)=46.825 temperature=3.903 | | Etotal =364.928 grad(E)=0.582 E(BOND)=64.445 E(ANGL)=43.259 | | E(DIHE)=67.893 E(IMPR)=11.906 E(VDW )=107.111 E(ELEC)=230.024 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=9.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2167.140 E(kin)=6022.994 temperature=502.014 | | Etotal =-8190.135 grad(E)=35.349 E(BOND)=1934.121 E(ANGL)=1753.692 | | E(DIHE)=1326.161 E(IMPR)=136.673 E(VDW )=326.016 E(ELEC)=-13730.189 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=57.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2109.483 E(kin)=5988.233 temperature=499.117 | | Etotal =-8097.716 grad(E)=35.267 E(BOND)=1894.590 E(ANGL)=1737.146 | | E(DIHE)=1338.557 E(IMPR)=142.569 E(VDW )=305.786 E(ELEC)=-13589.007 | | E(HARM)=0.000 E(CDIH)=13.854 E(NCS )=0.000 E(NOE )=58.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.641 E(kin)=73.265 temperature=6.107 | | Etotal =96.454 grad(E)=0.359 E(BOND)=36.767 E(ANGL)=56.459 | | E(DIHE)=12.587 E(IMPR)=6.173 E(VDW )=25.246 E(ELEC)=74.018 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=5.924 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1906.240 E(kin)=6003.518 temperature=500.390 | | Etotal =-7909.758 grad(E)=35.234 E(BOND)=1907.979 E(ANGL)=1710.630 | | E(DIHE)=1379.633 E(IMPR)=142.510 E(VDW )=372.653 E(ELEC)=-13493.971 | | E(HARM)=0.000 E(CDIH)=13.105 E(NCS )=0.000 E(NOE )=57.703 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=363.479 E(kin)=47.856 temperature=3.989 | | Etotal =361.486 grad(E)=0.577 E(BOND)=63.862 E(ANGL)=43.928 | | E(DIHE)=67.319 E(IMPR)=11.781 E(VDW )=106.277 E(ELEC)=227.644 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=9.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2203.590 E(kin)=6009.137 temperature=500.859 | | Etotal =-8212.727 grad(E)=35.407 E(BOND)=1885.050 E(ANGL)=1700.724 | | E(DIHE)=1317.034 E(IMPR)=131.273 E(VDW )=202.851 E(ELEC)=-13500.061 | | E(HARM)=0.000 E(CDIH)=8.179 E(NCS )=0.000 E(NOE )=42.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2180.688 E(kin)=6002.585 temperature=500.313 | | Etotal =-8183.273 grad(E)=35.305 E(BOND)=1890.688 E(ANGL)=1734.689 | | E(DIHE)=1314.850 E(IMPR)=133.932 E(VDW )=267.663 E(ELEC)=-13584.994 | | E(HARM)=0.000 E(CDIH)=10.423 E(NCS )=0.000 E(NOE )=49.474 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.508 E(kin)=29.299 temperature=2.442 | | Etotal =33.013 grad(E)=0.234 E(BOND)=29.256 E(ANGL)=34.094 | | E(DIHE)=7.155 E(IMPR)=4.248 E(VDW )=58.780 E(ELEC)=63.128 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=5.042 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-1913.864 E(kin)=6003.492 temperature=500.388 | | Etotal =-7917.355 grad(E)=35.236 E(BOND)=1907.499 E(ANGL)=1711.299 | | E(DIHE)=1377.833 E(IMPR)=142.272 E(VDW )=369.736 E(ELEC)=-13496.500 | | E(HARM)=0.000 E(CDIH)=13.031 E(NCS )=0.000 E(NOE )=57.474 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=361.231 E(kin)=47.439 temperature=3.954 | | Etotal =359.295 grad(E)=0.570 E(BOND)=63.221 E(ANGL)=43.863 | | E(DIHE)=67.237 E(IMPR)=11.723 E(VDW )=106.652 E(ELEC)=225.204 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=9.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2142.746 E(kin)=6014.344 temperature=501.293 | | Etotal =-8157.090 grad(E)=35.381 E(BOND)=1887.188 E(ANGL)=1753.591 | | E(DIHE)=1314.880 E(IMPR)=143.471 E(VDW )=244.508 E(ELEC)=-13569.502 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=64.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2147.658 E(kin)=5991.274 temperature=499.370 | | Etotal =-8138.932 grad(E)=35.457 E(BOND)=1899.887 E(ANGL)=1723.322 | | E(DIHE)=1327.384 E(IMPR)=138.618 E(VDW )=224.789 E(ELEC)=-13519.773 | | E(HARM)=0.000 E(CDIH)=10.036 E(NCS )=0.000 E(NOE )=56.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.479 E(kin)=35.837 temperature=2.987 | | Etotal =46.478 grad(E)=0.155 E(BOND)=29.626 E(ANGL)=30.129 | | E(DIHE)=8.394 E(IMPR)=3.865 E(VDW )=17.618 E(ELEC)=52.351 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=9.867 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1920.182 E(kin)=6003.162 temperature=500.361 | | Etotal =-7923.344 grad(E)=35.242 E(BOND)=1907.293 E(ANGL)=1711.624 | | E(DIHE)=1376.470 E(IMPR)=142.173 E(VDW )=365.819 E(ELEC)=-13497.129 | | E(HARM)=0.000 E(CDIH)=12.950 E(NCS )=0.000 E(NOE )=57.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=358.389 E(kin)=47.204 temperature=3.934 | | Etotal =356.306 grad(E)=0.564 E(BOND)=62.563 E(ANGL)=43.593 | | E(DIHE)=66.839 E(IMPR)=11.596 E(VDW )=107.834 E(ELEC)=222.338 | | E(HARM)=0.000 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=9.649 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2151.535 E(kin)=6046.565 temperature=503.978 | | Etotal =-8198.100 grad(E)=35.029 E(BOND)=1876.567 E(ANGL)=1667.581 | | E(DIHE)=1330.672 E(IMPR)=131.174 E(VDW )=214.984 E(ELEC)=-13474.844 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=50.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2164.195 E(kin)=6000.400 temperature=500.131 | | Etotal =-8164.595 grad(E)=35.311 E(BOND)=1905.076 E(ANGL)=1726.704 | | E(DIHE)=1324.922 E(IMPR)=141.491 E(VDW )=256.266 E(ELEC)=-13585.287 | | E(HARM)=0.000 E(CDIH)=8.632 E(NCS )=0.000 E(NOE )=57.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.952 E(kin)=37.117 temperature=3.094 | | Etotal =40.370 grad(E)=0.385 E(BOND)=35.951 E(ANGL)=35.527 | | E(DIHE)=10.868 E(IMPR)=6.610 E(VDW )=21.987 E(ELEC)=60.784 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=6.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1926.604 E(kin)=6003.089 temperature=500.355 | | Etotal =-7929.693 grad(E)=35.244 E(BOND)=1907.235 E(ANGL)=1712.020 | | E(DIHE)=1375.113 E(IMPR)=142.155 E(VDW )=362.936 E(ELEC)=-13499.449 | | E(HARM)=0.000 E(CDIH)=12.836 E(NCS )=0.000 E(NOE )=57.460 | | 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 1900 steps ----------------------- | E(kin)+E(total)=355.802 E(kin)=46.969 temperature=3.915 | | Etotal =353.761 grad(E)=0.560 E(BOND)=62.010 E(ANGL)=43.467 | | E(DIHE)=66.491 E(IMPR)=11.493 E(VDW )=107.900 E(ELEC)=220.067 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=9.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2261.083 E(kin)=5979.451 temperature=498.385 | | Etotal =-8240.534 grad(E)=35.327 E(BOND)=1899.416 E(ANGL)=1670.625 | | E(DIHE)=1306.696 E(IMPR)=132.523 E(VDW )=216.323 E(ELEC)=-13551.823 | | E(HARM)=0.000 E(CDIH)=19.400 E(NCS )=0.000 E(NOE )=66.304 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2177.101 E(kin)=6011.759 temperature=501.077 | | Etotal =-8188.860 grad(E)=35.259 E(BOND)=1894.384 E(ANGL)=1720.383 | | E(DIHE)=1326.935 E(IMPR)=137.634 E(VDW )=179.577 E(ELEC)=-13522.299 | | E(HARM)=0.000 E(CDIH)=12.521 E(NCS )=0.000 E(NOE )=62.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.558 E(kin)=32.268 temperature=2.690 | | Etotal =51.681 grad(E)=0.223 E(BOND)=40.531 E(ANGL)=34.828 | | E(DIHE)=9.303 E(IMPR)=4.340 E(VDW )=59.347 E(ELEC)=79.767 | | E(HARM)=0.000 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=6.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1933.027 E(kin)=6003.311 temperature=500.373 | | Etotal =-7936.338 grad(E)=35.244 E(BOND)=1906.906 E(ANGL)=1712.235 | | E(DIHE)=1373.878 E(IMPR)=142.039 E(VDW )=358.234 E(ELEC)=-13500.034 | | E(HARM)=0.000 E(CDIH)=12.828 E(NCS )=0.000 E(NOE )=57.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=353.474 E(kin)=46.670 temperature=3.890 | | Etotal =351.688 grad(E)=0.554 E(BOND)=61.587 E(ANGL)=43.287 | | E(DIHE)=66.090 E(IMPR)=11.389 E(VDW )=110.789 E(ELEC)=217.633 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=9.545 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2215.837 E(kin)=6020.683 temperature=501.821 | | Etotal =-8236.520 grad(E)=35.031 E(BOND)=1882.481 E(ANGL)=1688.212 | | E(DIHE)=1315.194 E(IMPR)=136.131 E(VDW )=263.198 E(ELEC)=-13590.325 | | E(HARM)=0.000 E(CDIH)=9.015 E(NCS )=0.000 E(NOE )=59.575 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2228.263 E(kin)=5993.489 temperature=499.555 | | Etotal =-8221.752 grad(E)=35.180 E(BOND)=1893.724 E(ANGL)=1696.799 | | E(DIHE)=1325.745 E(IMPR)=139.112 E(VDW )=211.056 E(ELEC)=-13563.363 | | E(HARM)=0.000 E(CDIH)=13.732 E(NCS )=0.000 E(NOE )=61.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.890 E(kin)=39.446 temperature=3.288 | | Etotal =39.343 grad(E)=0.295 E(BOND)=33.737 E(ANGL)=40.445 | | E(DIHE)=7.319 E(IMPR)=3.964 E(VDW )=19.915 E(ELEC)=35.780 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=15.924 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1940.408 E(kin)=6003.066 temperature=500.353 | | Etotal =-7943.473 grad(E)=35.242 E(BOND)=1906.576 E(ANGL)=1711.849 | | E(DIHE)=1372.674 E(IMPR)=141.966 E(VDW )=354.555 E(ELEC)=-13501.618 | | E(HARM)=0.000 E(CDIH)=12.851 E(NCS )=0.000 E(NOE )=57.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=352.070 E(kin)=46.528 temperature=3.878 | | Etotal =350.167 grad(E)=0.549 E(BOND)=61.080 E(ANGL)=43.285 | | E(DIHE)=65.700 E(IMPR)=11.272 E(VDW )=111.826 E(ELEC)=215.197 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=9.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4025 SELRPN: 0 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : -0.07817 0.00798 -0.06141 ang. mom. [amu A/ps] : 14311.83689-280874.55975 -16722.55704 kin. ener. [Kcal/mol] : 2.39202 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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 10392 exclusions, 3543 interactions(1-4) and 6849 GB exclusions NBONDS: found 486160 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)=-1322.075 E(kin)=5974.778 temperature=497.995 | | Etotal =-7296.853 grad(E)=34.538 E(BOND)=1845.763 E(ANGL)=1733.349 | | E(DIHE)=2191.990 E(IMPR)=190.583 E(VDW )=263.198 E(ELEC)=-13590.325 | | E(HARM)=0.000 E(CDIH)=9.015 E(NCS )=0.000 E(NOE )=59.575 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1209.905 E(kin)=6020.753 temperature=501.827 | | Etotal =-7230.657 grad(E)=35.214 E(BOND)=1938.251 E(ANGL)=1718.866 | | E(DIHE)=2057.517 E(IMPR)=169.748 E(VDW )=245.648 E(ELEC)=-13433.133 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=67.245 | | 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)=-1261.707 E(kin)=5987.494 temperature=499.055 | | Etotal =-7249.202 grad(E)=35.454 E(BOND)=1907.308 E(ANGL)=1749.473 | | E(DIHE)=2111.160 E(IMPR)=171.419 E(VDW )=222.042 E(ELEC)=-13494.522 | | E(HARM)=0.000 E(CDIH)=12.462 E(NCS )=0.000 E(NOE )=71.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.958 E(kin)=54.872 temperature=4.574 | | Etotal =65.831 grad(E)=0.530 E(BOND)=45.168 E(ANGL)=35.963 | | E(DIHE)=28.536 E(IMPR)=9.072 E(VDW )=20.829 E(ELEC)=48.658 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=6.392 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1288.365 E(kin)=6096.995 temperature=508.182 | | Etotal =-7385.360 grad(E)=35.160 E(BOND)=1875.764 E(ANGL)=1744.866 | | E(DIHE)=2051.764 E(IMPR)=170.099 E(VDW )=221.155 E(ELEC)=-13509.643 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=56.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1262.301 E(kin)=6011.458 temperature=501.052 | | Etotal =-7273.759 grad(E)=35.358 E(BOND)=1897.097 E(ANGL)=1778.126 | | E(DIHE)=2054.431 E(IMPR)=167.637 E(VDW )=223.247 E(ELEC)=-13468.090 | | E(HARM)=0.000 E(CDIH)=8.469 E(NCS )=0.000 E(NOE )=65.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.736 E(kin)=53.906 temperature=4.493 | | Etotal =59.974 grad(E)=0.270 E(BOND)=40.148 E(ANGL)=33.037 | | E(DIHE)=10.446 E(IMPR)=5.242 E(VDW )=28.147 E(ELEC)=23.969 | | E(HARM)=0.000 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=5.641 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1262.004 E(kin)=5999.476 temperature=500.054 | | Etotal =-7261.480 grad(E)=35.406 E(BOND)=1902.202 E(ANGL)=1763.799 | | E(DIHE)=2082.796 E(IMPR)=169.528 E(VDW )=222.645 E(ELEC)=-13481.306 | | E(HARM)=0.000 E(CDIH)=10.466 E(NCS )=0.000 E(NOE )=68.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=35.859 E(kin)=55.696 temperature=4.642 | | Etotal =64.157 grad(E)=0.423 E(BOND)=43.036 E(ANGL)=37.385 | | E(DIHE)=35.585 E(IMPR)=7.646 E(VDW )=24.767 E(ELEC)=40.568 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=6.763 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1277.759 E(kin)=6000.610 temperature=500.148 | | Etotal =-7278.369 grad(E)=35.321 E(BOND)=1936.142 E(ANGL)=1721.216 | | E(DIHE)=2029.003 E(IMPR)=144.296 E(VDW )=311.892 E(ELEC)=-13478.841 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=52.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1327.162 E(kin)=5994.148 temperature=499.609 | | Etotal =-7321.310 grad(E)=35.360 E(BOND)=1899.959 E(ANGL)=1737.907 | | E(DIHE)=2036.229 E(IMPR)=160.405 E(VDW )=301.680 E(ELEC)=-13524.663 | | E(HARM)=0.000 E(CDIH)=10.785 E(NCS )=0.000 E(NOE )=56.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.806 E(kin)=55.717 temperature=4.644 | | Etotal =70.413 grad(E)=0.372 E(BOND)=48.976 E(ANGL)=34.826 | | E(DIHE)=10.265 E(IMPR)=5.160 E(VDW )=41.306 E(ELEC)=28.719 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=2.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1283.724 E(kin)=5997.700 temperature=499.906 | | Etotal =-7281.423 grad(E)=35.391 E(BOND)=1901.455 E(ANGL)=1755.169 | | E(DIHE)=2067.274 E(IMPR)=166.487 E(VDW )=248.990 E(ELEC)=-13495.758 | | E(HARM)=0.000 E(CDIH)=10.572 E(NCS )=0.000 E(NOE )=64.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=49.400 E(kin)=55.759 temperature=4.648 | | Etotal =72.057 grad(E)=0.407 E(BOND)=45.115 E(ANGL)=38.536 | | E(DIHE)=36.894 E(IMPR)=8.145 E(VDW )=48.640 E(ELEC)=42.306 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=8.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1338.941 E(kin)=6070.627 temperature=505.984 | | Etotal =-7409.568 grad(E)=34.586 E(BOND)=1831.724 E(ANGL)=1706.166 | | E(DIHE)=2036.656 E(IMPR)=161.018 E(VDW )=287.096 E(ELEC)=-13499.521 | | E(HARM)=0.000 E(CDIH)=13.803 E(NCS )=0.000 E(NOE )=53.491 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1364.229 E(kin)=6006.801 temperature=500.664 | | Etotal =-7371.030 grad(E)=35.282 E(BOND)=1889.963 E(ANGL)=1739.741 | | E(DIHE)=2023.858 E(IMPR)=156.933 E(VDW )=256.150 E(ELEC)=-13516.688 | | E(HARM)=0.000 E(CDIH)=9.803 E(NCS )=0.000 E(NOE )=69.211 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.759 E(kin)=62.058 temperature=5.173 | | Etotal =68.142 grad(E)=0.597 E(BOND)=39.169 E(ANGL)=45.515 | | E(DIHE)=10.273 E(IMPR)=7.429 E(VDW )=22.262 E(ELEC)=21.556 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=7.867 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1303.850 E(kin)=5999.975 temperature=500.095 | | Etotal =-7303.825 grad(E)=35.363 E(BOND)=1898.582 E(ANGL)=1751.312 | | E(DIHE)=2056.420 E(IMPR)=164.099 E(VDW )=250.780 E(ELEC)=-13500.991 | | E(HARM)=0.000 E(CDIH)=10.380 E(NCS )=0.000 E(NOE )=65.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=59.182 E(kin)=57.534 temperature=4.795 | | Etotal =80.997 grad(E)=0.465 E(BOND)=43.987 E(ANGL)=40.943 | | E(DIHE)=37.426 E(IMPR)=8.982 E(VDW )=43.679 E(ELEC)=39.251 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=8.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : 0.00027 -0.03291 0.00139 ang. mom. [amu A/ps] : 152710.32040 110411.93423-168519.62611 kin. ener. [Kcal/mol] : 0.26090 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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)=-1601.145 E(kin)=5731.264 temperature=477.698 | | Etotal =-7332.409 grad(E)=34.115 E(BOND)=1797.311 E(ANGL)=1753.331 | | E(DIHE)=2036.656 E(IMPR)=225.425 E(VDW )=287.096 E(ELEC)=-13499.521 | | E(HARM)=0.000 E(CDIH)=13.803 E(NCS )=0.000 E(NOE )=53.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1937.625 E(kin)=5714.959 temperature=476.339 | | Etotal =-7652.583 grad(E)=34.032 E(BOND)=1762.238 E(ANGL)=1592.938 | | E(DIHE)=1998.630 E(IMPR)=172.515 E(VDW )=323.175 E(ELEC)=-13568.813 | | E(HARM)=0.000 E(CDIH)=7.345 E(NCS )=0.000 E(NOE )=59.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1829.897 E(kin)=5740.324 temperature=478.453 | | Etotal =-7570.221 grad(E)=34.209 E(BOND)=1813.287 E(ANGL)=1671.559 | | E(DIHE)=2014.968 E(IMPR)=195.783 E(VDW )=277.060 E(ELEC)=-13614.798 | | E(HARM)=0.000 E(CDIH)=9.195 E(NCS )=0.000 E(NOE )=62.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.307 E(kin)=48.272 temperature=4.023 | | Etotal =94.521 grad(E)=0.339 E(BOND)=31.133 E(ANGL)=56.621 | | E(DIHE)=13.536 E(IMPR)=12.541 E(VDW )=23.215 E(ELEC)=47.736 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=5.834 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1936.093 E(kin)=5705.297 temperature=475.534 | | Etotal =-7641.389 grad(E)=33.779 E(BOND)=1800.050 E(ANGL)=1590.655 | | E(DIHE)=2015.520 E(IMPR)=170.478 E(VDW )=276.437 E(ELEC)=-13558.984 | | E(HARM)=0.000 E(CDIH)=6.849 E(NCS )=0.000 E(NOE )=57.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1901.912 E(kin)=5698.056 temperature=474.930 | | Etotal =-7599.968 grad(E)=34.111 E(BOND)=1806.130 E(ANGL)=1632.209 | | E(DIHE)=2011.292 E(IMPR)=179.946 E(VDW )=329.691 E(ELEC)=-13625.962 | | E(HARM)=0.000 E(CDIH)=8.617 E(NCS )=0.000 E(NOE )=58.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.367 E(kin)=44.266 temperature=3.690 | | Etotal =53.406 grad(E)=0.283 E(BOND)=38.439 E(ANGL)=31.815 | | E(DIHE)=7.806 E(IMPR)=6.708 E(VDW )=22.075 E(ELEC)=35.924 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=4.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1865.905 E(kin)=5719.190 temperature=476.692 | | Etotal =-7585.095 grad(E)=34.160 E(BOND)=1809.709 E(ANGL)=1651.884 | | E(DIHE)=2013.130 E(IMPR)=187.865 E(VDW )=303.375 E(ELEC)=-13620.380 | | E(HARM)=0.000 E(CDIH)=8.906 E(NCS )=0.000 E(NOE )=60.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=90.908 E(kin)=50.907 temperature=4.243 | | Etotal =78.194 grad(E)=0.316 E(BOND)=35.160 E(ANGL)=49.962 | | E(DIHE)=11.201 E(IMPR)=12.800 E(VDW )=34.722 E(ELEC)=42.612 | | E(HARM)=0.000 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=5.801 | | 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 481805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1960.287 E(kin)=5746.994 temperature=479.009 | | Etotal =-7707.281 grad(E)=34.180 E(BOND)=1761.589 E(ANGL)=1615.683 | | E(DIHE)=2051.299 E(IMPR)=183.839 E(VDW )=193.326 E(ELEC)=-13595.517 | | E(HARM)=0.000 E(CDIH)=10.340 E(NCS )=0.000 E(NOE )=72.161 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1951.785 E(kin)=5704.258 temperature=475.447 | | Etotal =-7656.044 grad(E)=34.069 E(BOND)=1798.174 E(ANGL)=1633.850 | | E(DIHE)=2033.069 E(IMPR)=178.552 E(VDW )=213.251 E(ELEC)=-13592.485 | | E(HARM)=0.000 E(CDIH)=8.669 E(NCS )=0.000 E(NOE )=70.877 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.168 E(kin)=29.988 temperature=2.499 | | Etotal =32.162 grad(E)=0.250 E(BOND)=32.218 E(ANGL)=30.088 | | E(DIHE)=21.312 E(IMPR)=3.760 E(VDW )=47.938 E(ELEC)=31.583 | | E(HARM)=0.000 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=7.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1894.532 E(kin)=5714.213 temperature=476.277 | | Etotal =-7608.744 grad(E)=34.130 E(BOND)=1805.864 E(ANGL)=1645.873 | | E(DIHE)=2019.776 E(IMPR)=184.761 E(VDW )=273.334 E(ELEC)=-13611.082 | | E(HARM)=0.000 E(CDIH)=8.827 E(NCS )=0.000 E(NOE )=63.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=85.001 E(kin)=45.574 temperature=3.799 | | Etotal =74.429 grad(E)=0.299 E(BOND)=34.637 E(ANGL)=45.146 | | E(DIHE)=17.983 E(IMPR)=11.542 E(VDW )=58.093 E(ELEC)=41.424 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=8.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2031.158 E(kin)=5659.022 temperature=471.677 | | Etotal =-7690.179 grad(E)=33.979 E(BOND)=1776.136 E(ANGL)=1628.906 | | E(DIHE)=2084.868 E(IMPR)=177.639 E(VDW )=289.530 E(ELEC)=-13717.905 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=62.060 | | 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)=-2025.794 E(kin)=5704.919 temperature=475.502 | | Etotal =-7730.712 grad(E)=33.945 E(BOND)=1795.615 E(ANGL)=1617.911 | | E(DIHE)=2062.477 E(IMPR)=177.404 E(VDW )=274.382 E(ELEC)=-13726.981 | | E(HARM)=0.000 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=62.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.199 E(kin)=26.340 temperature=2.195 | | Etotal =27.252 grad(E)=0.168 E(BOND)=39.545 E(ANGL)=26.811 | | E(DIHE)=9.271 E(IMPR)=7.295 E(VDW )=60.479 E(ELEC)=72.221 | | E(HARM)=0.000 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=4.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1927.347 E(kin)=5711.889 temperature=476.083 | | Etotal =-7639.236 grad(E)=34.084 E(BOND)=1803.301 E(ANGL)=1638.882 | | E(DIHE)=2030.451 E(IMPR)=182.921 E(VDW )=273.596 E(ELEC)=-13640.057 | | E(HARM)=0.000 E(CDIH)=8.163 E(NCS )=0.000 E(NOE )=63.505 | | 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 200 steps ----------------------- | E(kin)+E(total)=93.663 E(kin)=41.802 temperature=3.484 | | Etotal =84.438 grad(E)=0.284 E(BOND)=36.200 E(ANGL)=43.069 | | E(DIHE)=24.615 E(IMPR)=11.107 E(VDW )=58.700 E(ELEC)=71.481 | | E(HARM)=0.000 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=7.430 | | 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] : -0.31024 -14.93271 -17.89398 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : 0.00076 -0.00740 0.00960 ang. mom. [amu A/ps] :-130573.09059 -92719.96926 142892.34918 kin. ener. [Kcal/mol] : 0.03549 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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)=-2191.098 E(kin)=5416.398 temperature=451.454 | | Etotal =-7607.495 grad(E)=33.578 E(BOND)=1743.489 E(ANGL)=1673.182 | | E(DIHE)=2084.868 E(IMPR)=248.694 E(VDW )=289.530 E(ELEC)=-13717.905 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=62.060 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 481148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2555.956 E(kin)=5413.421 temperature=451.206 | | Etotal =-7969.377 grad(E)=33.017 E(BOND)=1688.710 E(ANGL)=1561.796 | | E(DIHE)=2040.784 E(IMPR)=206.186 E(VDW )=198.254 E(ELEC)=-13734.142 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=63.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2426.468 E(kin)=5443.690 temperature=453.729 | | Etotal =-7870.157 grad(E)=33.183 E(BOND)=1728.380 E(ANGL)=1555.637 | | E(DIHE)=2069.203 E(IMPR)=220.493 E(VDW )=227.469 E(ELEC)=-13741.988 | | E(HARM)=0.000 E(CDIH)=6.683 E(NCS )=0.000 E(NOE )=63.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.953 E(kin)=44.289 temperature=3.691 | | Etotal =78.658 grad(E)=0.253 E(BOND)=34.948 E(ANGL)=30.504 | | E(DIHE)=17.674 E(IMPR)=11.314 E(VDW )=48.385 E(ELEC)=38.769 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=5.065 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2572.574 E(kin)=5399.744 temperature=450.066 | | Etotal =-7972.318 grad(E)=33.151 E(BOND)=1695.537 E(ANGL)=1574.308 | | E(DIHE)=2023.283 E(IMPR)=202.782 E(VDW )=300.223 E(ELEC)=-13850.548 | | E(HARM)=0.000 E(CDIH)=10.530 E(NCS )=0.000 E(NOE )=71.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2515.916 E(kin)=5401.247 temperature=450.191 | | Etotal =-7917.163 grad(E)=33.075 E(BOND)=1712.061 E(ANGL)=1579.312 | | E(DIHE)=2027.202 E(IMPR)=207.445 E(VDW )=245.178 E(ELEC)=-13765.291 | | E(HARM)=0.000 E(CDIH)=9.057 E(NCS )=0.000 E(NOE )=67.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.650 E(kin)=32.855 temperature=2.738 | | Etotal =44.190 grad(E)=0.171 E(BOND)=28.990 E(ANGL)=24.715 | | E(DIHE)=16.510 E(IMPR)=5.980 E(VDW )=43.351 E(ELEC)=61.650 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=6.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2471.192 E(kin)=5422.468 temperature=451.960 | | Etotal =-7893.660 grad(E)=33.129 E(BOND)=1720.220 E(ANGL)=1567.475 | | E(DIHE)=2048.202 E(IMPR)=213.969 E(VDW )=236.324 E(ELEC)=-13753.639 | | E(HARM)=0.000 E(CDIH)=7.870 E(NCS )=0.000 E(NOE )=65.920 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=85.649 E(kin)=44.394 temperature=3.700 | | Etotal =67.988 grad(E)=0.223 E(BOND)=33.128 E(ANGL)=30.179 | | E(DIHE)=27.083 E(IMPR)=11.155 E(VDW )=46.783 E(ELEC)=52.798 | | E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=6.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2644.339 E(kin)=5444.626 temperature=453.807 | | Etotal =-8088.965 grad(E)=32.688 E(BOND)=1683.195 E(ANGL)=1548.991 | | E(DIHE)=2024.746 E(IMPR)=180.078 E(VDW )=313.276 E(ELEC)=-13918.647 | | E(HARM)=0.000 E(CDIH)=8.109 E(NCS )=0.000 E(NOE )=71.287 | | 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)=-2546.760 E(kin)=5409.216 temperature=450.856 | | Etotal =-7955.976 grad(E)=32.988 E(BOND)=1714.274 E(ANGL)=1561.484 | | E(DIHE)=2022.666 E(IMPR)=196.299 E(VDW )=340.501 E(ELEC)=-13869.510 | | E(HARM)=0.000 E(CDIH)=9.683 E(NCS )=0.000 E(NOE )=68.626 | | 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)=52.657 E(kin)=47.430 temperature=3.953 | | Etotal =77.148 grad(E)=0.277 E(BOND)=28.920 E(ANGL)=17.714 | | E(DIHE)=9.555 E(IMPR)=10.227 E(VDW )=19.584 E(ELEC)=44.249 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=4.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2496.381 E(kin)=5418.051 temperature=451.592 | | Etotal =-7914.432 grad(E)=33.082 E(BOND)=1718.238 E(ANGL)=1565.478 | | E(DIHE)=2039.690 E(IMPR)=208.079 E(VDW )=271.050 E(ELEC)=-13792.263 | | E(HARM)=0.000 E(CDIH)=8.474 E(NCS )=0.000 E(NOE )=66.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=84.165 E(kin)=45.856 temperature=3.822 | | Etotal =76.996 grad(E)=0.251 E(BOND)=31.911 E(ANGL)=26.828 | | E(DIHE)=25.775 E(IMPR)=13.683 E(VDW )=63.235 E(ELEC)=74.126 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=5.948 | | 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 481046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2688.112 E(kin)=5380.887 temperature=448.494 | | Etotal =-8068.999 grad(E)=32.597 E(BOND)=1699.537 E(ANGL)=1545.521 | | E(DIHE)=2036.976 E(IMPR)=215.227 E(VDW )=395.998 E(ELEC)=-14021.627 | | E(HARM)=0.000 E(CDIH)=8.661 E(NCS )=0.000 E(NOE )=50.707 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2655.728 E(kin)=5401.669 temperature=450.227 | | Etotal =-8057.397 grad(E)=32.801 E(BOND)=1711.408 E(ANGL)=1569.562 | | E(DIHE)=2029.170 E(IMPR)=206.987 E(VDW )=354.275 E(ELEC)=-14005.227 | | E(HARM)=0.000 E(CDIH)=9.055 E(NCS )=0.000 E(NOE )=67.374 | | 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)=25.023 E(kin)=31.268 temperature=2.606 | | Etotal =39.931 grad(E)=0.277 E(BOND)=31.736 E(ANGL)=19.248 | | E(DIHE)=13.078 E(IMPR)=9.044 E(VDW )=21.821 E(ELEC)=54.071 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=9.279 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2536.218 E(kin)=5413.955 temperature=451.251 | | Etotal =-7950.173 grad(E)=33.012 E(BOND)=1716.531 E(ANGL)=1566.499 | | E(DIHE)=2037.060 E(IMPR)=207.806 E(VDW )=291.856 E(ELEC)=-13845.504 | | E(HARM)=0.000 E(CDIH)=8.619 E(NCS )=0.000 E(NOE )=66.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.145 E(kin)=43.265 temperature=3.606 | | Etotal =93.152 grad(E)=0.285 E(BOND)=32.004 E(ANGL)=25.211 | | E(DIHE)=23.702 E(IMPR)=12.692 E(VDW )=66.459 E(ELEC)=115.567 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=6.937 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : 0.05433 -0.04864 0.01517 ang. mom. [amu A/ps] : -91775.61082-183333.62584 -31642.39230 kin. ener. [Kcal/mol] : 1.33407 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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)=-2940.644 E(kin)=5031.099 temperature=419.340 | | Etotal =-7971.743 grad(E)=32.254 E(BOND)=1666.862 E(ANGL)=1589.361 | | E(DIHE)=2036.976 E(IMPR)=301.317 E(VDW )=395.998 E(ELEC)=-14021.627 | | E(HARM)=0.000 E(CDIH)=8.661 E(NCS )=0.000 E(NOE )=50.707 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 481756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3138.839 E(kin)=5053.567 temperature=421.212 | | Etotal =-8192.406 grad(E)=32.664 E(BOND)=1699.994 E(ANGL)=1482.561 | | E(DIHE)=2039.972 E(IMPR)=216.953 E(VDW )=343.420 E(ELEC)=-14045.001 | | E(HARM)=0.000 E(CDIH)=6.774 E(NCS )=0.000 E(NOE )=62.920 | | 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)=-3066.797 E(kin)=5124.577 temperature=427.131 | | Etotal =-8191.374 grad(E)=32.302 E(BOND)=1689.406 E(ANGL)=1476.486 | | E(DIHE)=2034.029 E(IMPR)=230.654 E(VDW )=325.864 E(ELEC)=-14013.821 | | E(HARM)=0.000 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=58.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.980 E(kin)=51.950 temperature=4.330 | | Etotal =82.324 grad(E)=0.336 E(BOND)=35.053 E(ANGL)=38.770 | | E(DIHE)=6.153 E(IMPR)=21.043 E(VDW )=22.464 E(ELEC)=27.935 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=10.105 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3194.596 E(kin)=5205.738 temperature=433.896 | | Etotal =-8400.335 grad(E)=31.841 E(BOND)=1644.013 E(ANGL)=1436.300 | | E(DIHE)=2023.312 E(IMPR)=224.731 E(VDW )=265.524 E(ELEC)=-14082.522 | | E(HARM)=0.000 E(CDIH)=9.625 E(NCS )=0.000 E(NOE )=78.683 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3141.637 E(kin)=5109.095 temperature=425.841 | | Etotal =-8250.732 grad(E)=32.160 E(BOND)=1674.967 E(ANGL)=1472.609 | | E(DIHE)=2037.972 E(IMPR)=221.255 E(VDW )=306.968 E(ELEC)=-14037.136 | | E(HARM)=0.000 E(CDIH)=7.401 E(NCS )=0.000 E(NOE )=65.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.310 E(kin)=32.381 temperature=2.699 | | Etotal =46.543 grad(E)=0.180 E(BOND)=30.473 E(ANGL)=29.576 | | E(DIHE)=11.885 E(IMPR)=8.336 E(VDW )=24.124 E(ELEC)=33.547 | | E(HARM)=0.000 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=6.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3104.217 E(kin)=5116.836 temperature=426.486 | | Etotal =-8221.053 grad(E)=32.231 E(BOND)=1682.187 E(ANGL)=1474.547 | | E(DIHE)=2036.001 E(IMPR)=225.955 E(VDW )=316.416 E(ELEC)=-14025.479 | | E(HARM)=0.000 E(CDIH)=7.209 E(NCS )=0.000 E(NOE )=62.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=71.461 E(kin)=43.972 temperature=3.665 | | Etotal =73.162 grad(E)=0.279 E(BOND)=33.627 E(ANGL)=34.535 | | E(DIHE)=9.667 E(IMPR)=16.680 E(VDW )=25.151 E(ELEC)=32.997 | | E(HARM)=0.000 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=9.078 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3334.179 E(kin)=5072.425 temperature=422.784 | | Etotal =-8406.604 grad(E)=32.354 E(BOND)=1700.281 E(ANGL)=1443.123 | | E(DIHE)=2024.619 E(IMPR)=215.366 E(VDW )=382.152 E(ELEC)=-14232.411 | | E(HARM)=0.000 E(CDIH)=8.717 E(NCS )=0.000 E(NOE )=51.547 | | 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)=-3271.068 E(kin)=5114.031 temperature=426.252 | | Etotal =-8385.098 grad(E)=32.056 E(BOND)=1665.644 E(ANGL)=1455.949 | | E(DIHE)=2025.034 E(IMPR)=221.022 E(VDW )=311.766 E(ELEC)=-14141.195 | | E(HARM)=0.000 E(CDIH)=9.854 E(NCS )=0.000 E(NOE )=66.828 | | 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)=27.362 E(kin)=27.823 temperature=2.319 | | Etotal =38.678 grad(E)=0.235 E(BOND)=29.062 E(ANGL)=20.096 | | E(DIHE)=6.043 E(IMPR)=9.450 E(VDW )=35.888 E(ELEC)=52.803 | | E(HARM)=0.000 E(CDIH)=2.587 E(NCS )=0.000 E(NOE )=10.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3159.834 E(kin)=5115.901 temperature=426.408 | | Etotal =-8275.735 grad(E)=32.172 E(BOND)=1676.672 E(ANGL)=1468.348 | | E(DIHE)=2032.345 E(IMPR)=224.310 E(VDW )=314.866 E(ELEC)=-14064.051 | | E(HARM)=0.000 E(CDIH)=8.091 E(NCS )=0.000 E(NOE )=63.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=99.199 E(kin)=39.355 temperature=3.280 | | Etotal =100.236 grad(E)=0.278 E(BOND)=33.109 E(ANGL)=31.727 | | E(DIHE)=10.060 E(IMPR)=14.855 E(VDW )=29.255 E(ELEC)=68.051 | | E(HARM)=0.000 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=9.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3334.166 E(kin)=5097.724 temperature=424.893 | | Etotal =-8431.891 grad(E)=31.932 E(BOND)=1666.970 E(ANGL)=1396.571 | | E(DIHE)=2045.491 E(IMPR)=229.847 E(VDW )=372.033 E(ELEC)=-14215.533 | | E(HARM)=0.000 E(CDIH)=5.983 E(NCS )=0.000 E(NOE )=66.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3316.952 E(kin)=5099.155 temperature=425.012 | | Etotal =-8416.107 grad(E)=31.918 E(BOND)=1664.898 E(ANGL)=1430.897 | | E(DIHE)=2036.751 E(IMPR)=222.937 E(VDW )=391.622 E(ELEC)=-14226.307 | | E(HARM)=0.000 E(CDIH)=6.975 E(NCS )=0.000 E(NOE )=56.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.139 E(kin)=32.582 temperature=2.716 | | Etotal =35.656 grad(E)=0.236 E(BOND)=28.052 E(ANGL)=30.507 | | E(DIHE)=9.501 E(IMPR)=8.410 E(VDW )=17.233 E(ELEC)=23.784 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=3.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3199.114 E(kin)=5111.714 temperature=426.059 | | Etotal =-8310.828 grad(E)=32.109 E(BOND)=1673.729 E(ANGL)=1458.985 | | E(DIHE)=2033.447 E(IMPR)=223.967 E(VDW )=334.055 E(ELEC)=-14104.615 | | E(HARM)=0.000 E(CDIH)=7.812 E(NCS )=0.000 E(NOE )=61.792 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.003 E(kin)=38.465 temperature=3.206 | | Etotal =107.461 grad(E)=0.290 E(BOND)=32.325 E(ANGL)=35.364 | | E(DIHE)=10.105 E(IMPR)=13.547 E(VDW )=42.670 E(ELEC)=92.471 | | E(HARM)=0.000 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=9.169 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : -0.00546 0.02397 0.03638 ang. mom. [amu A/ps] :-170453.29310 -43608.20533 93140.93546 kin. ener. [Kcal/mol] : 0.46367 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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)=-3500.558 E(kin)=4829.657 temperature=402.550 | | Etotal =-8330.215 grad(E)=31.660 E(BOND)=1636.998 E(ANGL)=1436.280 | | E(DIHE)=2045.491 E(IMPR)=321.786 E(VDW )=372.033 E(ELEC)=-14215.533 | | E(HARM)=0.000 E(CDIH)=5.983 E(NCS )=0.000 E(NOE )=66.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3873.178 E(kin)=4776.288 temperature=398.101 | | Etotal =-8649.467 grad(E)=31.700 E(BOND)=1626.122 E(ANGL)=1373.734 | | E(DIHE)=2017.532 E(IMPR)=218.075 E(VDW )=439.414 E(ELEC)=-14401.184 | | E(HARM)=0.000 E(CDIH)=11.581 E(NCS )=0.000 E(NOE )=65.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3724.036 E(kin)=4844.597 temperature=403.795 | | Etotal =-8568.634 grad(E)=31.562 E(BOND)=1636.448 E(ANGL)=1410.097 | | E(DIHE)=2023.491 E(IMPR)=245.469 E(VDW )=406.401 E(ELEC)=-14352.975 | | E(HARM)=0.000 E(CDIH)=6.924 E(NCS )=0.000 E(NOE )=55.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.347 E(kin)=42.453 temperature=3.538 | | Etotal =113.924 grad(E)=0.379 E(BOND)=24.705 E(ANGL)=34.481 | | E(DIHE)=15.600 E(IMPR)=22.545 E(VDW )=20.905 E(ELEC)=63.581 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=4.614 | | 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 487172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3992.433 E(kin)=4801.854 temperature=400.232 | | Etotal =-8794.286 grad(E)=31.406 E(BOND)=1598.151 E(ANGL)=1383.833 | | E(DIHE)=2000.990 E(IMPR)=222.163 E(VDW )=417.625 E(ELEC)=-14486.271 | | E(HARM)=0.000 E(CDIH)=8.861 E(NCS )=0.000 E(NOE )=60.361 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3925.236 E(kin)=4814.722 temperature=401.305 | | Etotal =-8739.958 grad(E)=31.192 E(BOND)=1614.611 E(ANGL)=1396.120 | | E(DIHE)=2009.819 E(IMPR)=225.004 E(VDW )=444.343 E(ELEC)=-14506.502 | | E(HARM)=0.000 E(CDIH)=9.051 E(NCS )=0.000 E(NOE )=67.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.046 E(kin)=36.965 temperature=3.081 | | Etotal =53.422 grad(E)=0.333 E(BOND)=26.803 E(ANGL)=24.390 | | E(DIHE)=5.040 E(IMPR)=3.887 E(VDW )=27.290 E(ELEC)=34.505 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=4.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3824.636 E(kin)=4829.660 temperature=402.550 | | Etotal =-8654.296 grad(E)=31.377 E(BOND)=1625.530 E(ANGL)=1403.108 | | E(DIHE)=2016.655 E(IMPR)=235.237 E(VDW )=425.372 E(ELEC)=-14429.738 | | E(HARM)=0.000 E(CDIH)=7.988 E(NCS )=0.000 E(NOE )=61.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.153 E(kin)=42.515 temperature=3.544 | | Etotal =123.508 grad(E)=0.402 E(BOND)=27.992 E(ANGL)=30.671 | | E(DIHE)=13.457 E(IMPR)=19.141 E(VDW )=30.835 E(ELEC)=92.245 | | E(HARM)=0.000 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=7.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4032.944 E(kin)=4776.981 temperature=398.159 | | Etotal =-8809.925 grad(E)=31.200 E(BOND)=1620.270 E(ANGL)=1414.772 | | E(DIHE)=2014.776 E(IMPR)=225.199 E(VDW )=490.046 E(ELEC)=-14637.919 | | E(HARM)=0.000 E(CDIH)=9.000 E(NCS )=0.000 E(NOE )=53.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4011.441 E(kin)=4803.243 temperature=400.348 | | Etotal =-8814.684 grad(E)=31.081 E(BOND)=1606.504 E(ANGL)=1403.528 | | E(DIHE)=2012.249 E(IMPR)=232.119 E(VDW )=435.907 E(ELEC)=-14574.672 | | E(HARM)=0.000 E(CDIH)=9.987 E(NCS )=0.000 E(NOE )=59.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.659 E(kin)=40.846 temperature=3.405 | | Etotal =43.688 grad(E)=0.281 E(BOND)=26.568 E(ANGL)=29.286 | | E(DIHE)=7.143 E(IMPR)=11.793 E(VDW )=23.668 E(ELEC)=33.094 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=5.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3886.905 E(kin)=4820.854 temperature=401.816 | | Etotal =-8707.759 grad(E)=31.278 E(BOND)=1619.188 E(ANGL)=1403.248 | | E(DIHE)=2015.186 E(IMPR)=234.198 E(VDW )=428.884 E(ELEC)=-14478.050 | | E(HARM)=0.000 E(CDIH)=8.654 E(NCS )=0.000 E(NOE )=60.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.371 E(kin)=43.775 temperature=3.649 | | Etotal =128.539 grad(E)=0.392 E(BOND)=28.950 E(ANGL)=30.217 | | E(DIHE)=11.919 E(IMPR)=17.111 E(VDW )=29.073 E(ELEC)=103.469 | | E(HARM)=0.000 E(CDIH)=3.035 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 | ------------------------------------------------------------------------------- NBONDS: found 489377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4057.016 E(kin)=4781.005 temperature=398.495 | | Etotal =-8838.021 grad(E)=31.192 E(BOND)=1610.340 E(ANGL)=1373.806 | | E(DIHE)=2002.929 E(IMPR)=241.931 E(VDW )=476.760 E(ELEC)=-14617.290 | | E(HARM)=0.000 E(CDIH)=8.119 E(NCS )=0.000 E(NOE )=65.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4044.206 E(kin)=4802.282 temperature=400.268 | | Etotal =-8846.489 grad(E)=31.039 E(BOND)=1602.874 E(ANGL)=1364.964 | | E(DIHE)=2008.689 E(IMPR)=229.679 E(VDW )=475.558 E(ELEC)=-14599.490 | | E(HARM)=0.000 E(CDIH)=8.414 E(NCS )=0.000 E(NOE )=62.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.478 E(kin)=29.328 temperature=2.444 | | Etotal =30.032 grad(E)=0.240 E(BOND)=30.843 E(ANGL)=32.487 | | E(DIHE)=9.748 E(IMPR)=12.677 E(VDW )=25.932 E(ELEC)=25.111 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=4.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3926.230 E(kin)=4816.211 temperature=401.429 | | Etotal =-8742.441 grad(E)=31.218 E(BOND)=1615.109 E(ANGL)=1393.677 | | E(DIHE)=2013.562 E(IMPR)=233.068 E(VDW )=440.552 E(ELEC)=-14508.410 | | E(HARM)=0.000 E(CDIH)=8.594 E(NCS )=0.000 E(NOE )=61.406 | | 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 200 steps ----------------------- | E(kin)+E(total)=140.977 E(kin)=41.435 temperature=3.454 | | Etotal =127.381 grad(E)=0.374 E(BOND)=30.270 E(ANGL)=34.978 | | E(DIHE)=11.756 E(IMPR)=16.235 E(VDW )=34.792 E(ELEC)=104.653 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=6.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : 0.06443 0.03564 -0.04284 ang. mom. [amu A/ps] : 39073.22393 -44162.14294 61741.41794 kin. ener. [Kcal/mol] : 1.74499 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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)=-4270.742 E(kin)=4455.682 temperature=371.379 | | Etotal =-8726.424 grad(E)=31.056 E(BOND)=1583.851 E(ANGL)=1415.120 | | E(DIHE)=2002.929 E(IMPR)=338.703 E(VDW )=476.760 E(ELEC)=-14617.290 | | E(HARM)=0.000 E(CDIH)=8.119 E(NCS )=0.000 E(NOE )=65.383 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 491977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4524.072 E(kin)=4541.675 temperature=378.547 | | Etotal =-9065.747 grad(E)=30.367 E(BOND)=1594.552 E(ANGL)=1315.425 | | E(DIHE)=1998.963 E(IMPR)=229.940 E(VDW )=472.605 E(ELEC)=-14746.946 | | E(HARM)=0.000 E(CDIH)=9.244 E(NCS )=0.000 E(NOE )=60.471 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4405.711 E(kin)=4531.933 temperature=377.735 | | Etotal =-8937.644 grad(E)=30.564 E(BOND)=1571.726 E(ANGL)=1346.238 | | E(DIHE)=2011.408 E(IMPR)=250.954 E(VDW )=485.464 E(ELEC)=-14670.208 | | E(HARM)=0.000 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=59.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.518 E(kin)=25.074 temperature=2.090 | | Etotal =67.020 grad(E)=0.196 E(BOND)=26.779 E(ANGL)=33.980 | | E(DIHE)=7.369 E(IMPR)=25.022 E(VDW )=34.675 E(ELEC)=45.380 | | E(HARM)=0.000 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=3.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4707.219 E(kin)=4553.763 temperature=379.554 | | Etotal =-9260.982 grad(E)=30.092 E(BOND)=1514.474 E(ANGL)=1239.794 | | E(DIHE)=2020.247 E(IMPR)=235.839 E(VDW )=472.669 E(ELEC)=-14831.552 | | E(HARM)=0.000 E(CDIH)=13.729 E(NCS )=0.000 E(NOE )=73.818 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4621.380 E(kin)=4522.117 temperature=376.916 | | Etotal =-9143.497 grad(E)=30.226 E(BOND)=1546.143 E(ANGL)=1312.621 | | E(DIHE)=2010.363 E(IMPR)=226.423 E(VDW )=447.357 E(ELEC)=-14761.916 | | E(HARM)=0.000 E(CDIH)=8.072 E(NCS )=0.000 E(NOE )=67.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.241 E(kin)=28.939 temperature=2.412 | | Etotal =49.634 grad(E)=0.180 E(BOND)=34.798 E(ANGL)=31.510 | | E(DIHE)=7.621 E(IMPR)=7.500 E(VDW )=27.599 E(ELEC)=62.552 | | E(HARM)=0.000 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=4.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4513.546 E(kin)=4527.025 temperature=377.325 | | Etotal =-9040.570 grad(E)=30.395 E(BOND)=1558.934 E(ANGL)=1329.429 | | E(DIHE)=2010.885 E(IMPR)=238.688 E(VDW )=466.410 E(ELEC)=-14716.062 | | E(HARM)=0.000 E(CDIH)=7.728 E(NCS )=0.000 E(NOE )=63.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.762 E(kin)=27.517 temperature=2.294 | | Etotal =118.623 grad(E)=0.253 E(BOND)=33.580 E(ANGL)=36.828 | | E(DIHE)=7.514 E(IMPR)=22.173 E(VDW )=36.675 E(ELEC)=71.335 | | E(HARM)=0.000 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=5.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4749.955 E(kin)=4477.828 temperature=373.225 | | Etotal =-9227.783 grad(E)=30.152 E(BOND)=1515.997 E(ANGL)=1273.648 | | E(DIHE)=2035.798 E(IMPR)=228.805 E(VDW )=539.073 E(ELEC)=-14880.798 | | E(HARM)=0.000 E(CDIH)=6.537 E(NCS )=0.000 E(NOE )=53.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4723.154 E(kin)=4502.656 temperature=375.294 | | Etotal =-9225.810 grad(E)=30.010 E(BOND)=1525.504 E(ANGL)=1286.329 | | E(DIHE)=2014.997 E(IMPR)=230.177 E(VDW )=481.378 E(ELEC)=-14835.673 | | E(HARM)=0.000 E(CDIH)=8.009 E(NCS )=0.000 E(NOE )=63.470 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.175 E(kin)=30.510 temperature=2.543 | | Etotal =36.244 grad(E)=0.184 E(BOND)=27.188 E(ANGL)=22.900 | | E(DIHE)=11.656 E(IMPR)=10.772 E(VDW )=23.485 E(ELEC)=40.081 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=9.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4583.415 E(kin)=4518.902 temperature=376.648 | | Etotal =-9102.317 grad(E)=30.267 E(BOND)=1547.791 E(ANGL)=1315.063 | | E(DIHE)=2012.256 E(IMPR)=235.851 E(VDW )=471.400 E(ELEC)=-14755.932 | | E(HARM)=0.000 E(CDIH)=7.822 E(NCS )=0.000 E(NOE )=63.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.753 E(kin)=30.774 temperature=2.565 | | Etotal =132.076 grad(E)=0.295 E(BOND)=35.306 E(ANGL)=38.624 | | E(DIHE)=9.310 E(IMPR)=19.558 E(VDW )=33.621 E(ELEC)=84.304 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=7.308 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 495434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4747.831 E(kin)=4541.273 temperature=378.513 | | Etotal =-9289.105 grad(E)=29.831 E(BOND)=1506.576 E(ANGL)=1337.413 | | E(DIHE)=2026.663 E(IMPR)=231.364 E(VDW )=512.562 E(ELEC)=-14975.238 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=63.938 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4752.132 E(kin)=4499.987 temperature=375.072 | | Etotal =-9252.119 grad(E)=29.944 E(BOND)=1519.315 E(ANGL)=1303.139 | | E(DIHE)=2023.407 E(IMPR)=236.527 E(VDW )=529.798 E(ELEC)=-14928.429 | | E(HARM)=0.000 E(CDIH)=7.780 E(NCS )=0.000 E(NOE )=56.345 | | 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)=17.515 E(kin)=27.549 temperature=2.296 | | Etotal =30.284 grad(E)=0.152 E(BOND)=28.424 E(ANGL)=25.628 | | E(DIHE)=4.414 E(IMPR)=8.172 E(VDW )=14.587 E(ELEC)=29.276 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=5.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4625.594 E(kin)=4514.173 temperature=376.254 | | Etotal =-9139.767 grad(E)=30.186 E(BOND)=1540.672 E(ANGL)=1312.082 | | E(DIHE)=2015.043 E(IMPR)=236.020 E(VDW )=485.999 E(ELEC)=-14799.056 | | E(HARM)=0.000 E(CDIH)=7.811 E(NCS )=0.000 E(NOE )=61.662 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.382 E(kin)=31.098 temperature=2.592 | | Etotal =132.363 grad(E)=0.301 E(BOND)=35.902 E(ANGL)=36.190 | | E(DIHE)=9.654 E(IMPR)=17.426 E(VDW )=39.248 E(ELEC)=105.469 | | E(HARM)=0.000 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=7.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : -0.01477 -0.02399 -0.01783 ang. mom. [amu A/ps] :-114848.74662 11459.71443 -56826.30080 kin. ener. [Kcal/mol] : 0.26736 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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)=-5019.036 E(kin)=4164.582 temperature=347.116 | | Etotal =-9183.618 grad(E)=29.720 E(BOND)=1479.758 E(ANGL)=1377.172 | | E(DIHE)=2026.663 E(IMPR)=323.910 E(VDW )=512.562 E(ELEC)=-14975.238 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=63.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5356.839 E(kin)=4199.109 temperature=349.994 | | Etotal =-9555.947 grad(E)=29.147 E(BOND)=1488.692 E(ANGL)=1247.454 | | E(DIHE)=2021.679 E(IMPR)=242.570 E(VDW )=570.704 E(ELEC)=-15194.650 | | E(HARM)=0.000 E(CDIH)=8.983 E(NCS )=0.000 E(NOE )=58.622 | | 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)=-5177.831 E(kin)=4241.442 temperature=353.522 | | Etotal =-9419.273 grad(E)=29.426 E(BOND)=1477.666 E(ANGL)=1280.686 | | E(DIHE)=2019.185 E(IMPR)=253.220 E(VDW )=539.938 E(ELEC)=-15061.125 | | E(HARM)=0.000 E(CDIH)=8.495 E(NCS )=0.000 E(NOE )=62.662 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.539 E(kin)=37.896 temperature=3.159 | | Etotal =122.298 grad(E)=0.227 E(BOND)=24.463 E(ANGL)=44.098 | | E(DIHE)=5.991 E(IMPR)=21.633 E(VDW )=17.984 E(ELEC)=81.419 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=4.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5432.854 E(kin)=4213.000 temperature=351.152 | | Etotal =-9645.854 grad(E)=28.599 E(BOND)=1398.193 E(ANGL)=1222.122 | | E(DIHE)=2016.483 E(IMPR)=231.194 E(VDW )=541.158 E(ELEC)=-15134.682 | | E(HARM)=0.000 E(CDIH)=10.372 E(NCS )=0.000 E(NOE )=69.306 | | 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)=-5402.706 E(kin)=4208.052 temperature=350.739 | | Etotal =-9610.758 grad(E)=28.974 E(BOND)=1446.974 E(ANGL)=1234.867 | | E(DIHE)=2019.621 E(IMPR)=221.016 E(VDW )=564.982 E(ELEC)=-15169.686 | | E(HARM)=0.000 E(CDIH)=7.899 E(NCS )=0.000 E(NOE )=63.570 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.754 E(kin)=27.445 temperature=2.288 | | Etotal =28.126 grad(E)=0.154 E(BOND)=25.317 E(ANGL)=22.194 | | E(DIHE)=8.267 E(IMPR)=12.056 E(VDW )=18.218 E(ELEC)=20.324 | | E(HARM)=0.000 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=3.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5290.269 E(kin)=4224.747 temperature=352.131 | | Etotal =-9515.015 grad(E)=29.200 E(BOND)=1462.320 E(ANGL)=1257.776 | | E(DIHE)=2019.403 E(IMPR)=237.118 E(VDW )=552.460 E(ELEC)=-15115.405 | | E(HARM)=0.000 E(CDIH)=8.197 E(NCS )=0.000 E(NOE )=63.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.448 E(kin)=37.059 temperature=3.089 | | Etotal =130.539 grad(E)=0.298 E(BOND)=29.244 E(ANGL)=41.754 | | E(DIHE)=7.223 E(IMPR)=23.790 E(VDW )=22.011 E(ELEC)=80.420 | | E(HARM)=0.000 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=4.019 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 498063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5467.538 E(kin)=4194.184 temperature=349.583 | | Etotal =-9661.722 grad(E)=28.949 E(BOND)=1380.842 E(ANGL)=1244.651 | | E(DIHE)=2003.013 E(IMPR)=237.645 E(VDW )=534.433 E(ELEC)=-15138.854 | | E(HARM)=0.000 E(CDIH)=10.427 E(NCS )=0.000 E(NOE )=66.120 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5437.792 E(kin)=4203.772 temperature=350.382 | | Etotal =-9641.564 grad(E)=28.950 E(BOND)=1444.551 E(ANGL)=1260.819 | | E(DIHE)=2004.275 E(IMPR)=214.203 E(VDW )=542.432 E(ELEC)=-15179.898 | | E(HARM)=0.000 E(CDIH)=8.218 E(NCS )=0.000 E(NOE )=63.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.110 E(kin)=36.473 temperature=3.040 | | Etotal =40.495 grad(E)=0.216 E(BOND)=35.660 E(ANGL)=29.525 | | E(DIHE)=5.942 E(IMPR)=15.165 E(VDW )=16.100 E(ELEC)=27.070 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=7.144 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5339.443 E(kin)=4217.755 temperature=351.548 | | Etotal =-9557.198 grad(E)=29.117 E(BOND)=1456.397 E(ANGL)=1258.791 | | E(DIHE)=2014.360 E(IMPR)=229.480 E(VDW )=549.117 E(ELEC)=-15136.903 | | E(HARM)=0.000 E(CDIH)=8.204 E(NCS )=0.000 E(NOE )=63.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.721 E(kin)=38.168 temperature=3.181 | | Etotal =124.361 grad(E)=0.297 E(BOND)=32.622 E(ANGL)=38.143 | | E(DIHE)=9.869 E(IMPR)=23.888 E(VDW )=20.778 E(ELEC)=74.028 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=5.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5503.277 E(kin)=4217.021 temperature=351.487 | | Etotal =-9720.299 grad(E)=28.748 E(BOND)=1371.672 E(ANGL)=1237.160 | | E(DIHE)=2006.036 E(IMPR)=229.584 E(VDW )=617.029 E(ELEC)=-15258.671 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=72.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5504.477 E(kin)=4203.497 temperature=350.360 | | Etotal =-9707.974 grad(E)=28.843 E(BOND)=1439.671 E(ANGL)=1225.929 | | E(DIHE)=2004.793 E(IMPR)=234.476 E(VDW )=565.734 E(ELEC)=-15251.933 | | E(HARM)=0.000 E(CDIH)=7.560 E(NCS )=0.000 E(NOE )=65.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.886 E(kin)=22.824 temperature=1.902 | | Etotal =27.905 grad(E)=0.210 E(BOND)=33.126 E(ANGL)=16.919 | | E(DIHE)=6.026 E(IMPR)=9.152 E(VDW )=25.602 E(ELEC)=46.351 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=9.144 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5380.701 E(kin)=4214.191 temperature=351.251 | | Etotal =-9594.892 grad(E)=29.048 E(BOND)=1452.215 E(ANGL)=1250.575 | | E(DIHE)=2011.969 E(IMPR)=230.729 E(VDW )=553.271 E(ELEC)=-15165.661 | | E(HARM)=0.000 E(CDIH)=8.043 E(NCS )=0.000 E(NOE )=63.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.254 E(kin)=35.510 temperature=2.960 | | Etotal =126.714 grad(E)=0.302 E(BOND)=33.540 E(ANGL)=36.949 | | E(DIHE)=9.965 E(IMPR)=21.298 E(VDW )=23.225 E(ELEC)=84.429 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=6.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : 0.00465 -0.03027 0.04721 ang. mom. [amu A/ps] : -18618.68745 22767.98496 -87834.89841 kin. ener. [Kcal/mol] : 0.76164 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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)=-5682.297 E(kin)=3933.076 temperature=327.820 | | Etotal =-9615.373 grad(E)=28.763 E(BOND)=1347.690 E(ANGL)=1274.235 | | E(DIHE)=2006.036 E(IMPR)=321.417 E(VDW )=617.029 E(ELEC)=-15258.671 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=72.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6009.617 E(kin)=3908.596 temperature=325.780 | | Etotal =-9918.213 grad(E)=28.151 E(BOND)=1362.418 E(ANGL)=1209.292 | | E(DIHE)=2014.495 E(IMPR)=214.656 E(VDW )=553.098 E(ELEC)=-15334.694 | | E(HARM)=0.000 E(CDIH)=7.661 E(NCS )=0.000 E(NOE )=54.862 | | 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)=-5913.528 E(kin)=3938.793 temperature=328.297 | | Etotal =-9852.321 grad(E)=28.391 E(BOND)=1401.515 E(ANGL)=1193.410 | | E(DIHE)=2006.615 E(IMPR)=235.979 E(VDW )=562.949 E(ELEC)=-15320.402 | | E(HARM)=0.000 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=61.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.722 E(kin)=39.589 temperature=3.300 | | Etotal =89.678 grad(E)=0.280 E(BOND)=31.705 E(ANGL)=26.739 | | E(DIHE)=7.915 E(IMPR)=25.149 E(VDW )=26.756 E(ELEC)=29.256 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=6.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6185.092 E(kin)=3917.869 temperature=326.553 | | Etotal =-10102.961 grad(E)=27.367 E(BOND)=1365.482 E(ANGL)=1121.674 | | E(DIHE)=2003.259 E(IMPR)=203.230 E(VDW )=566.105 E(ELEC)=-15438.703 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=71.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6116.328 E(kin)=3920.568 temperature=326.778 | | Etotal =-10036.897 grad(E)=27.959 E(BOND)=1377.565 E(ANGL)=1161.501 | | E(DIHE)=2005.791 E(IMPR)=218.448 E(VDW )=559.414 E(ELEC)=-15423.884 | | E(HARM)=0.000 E(CDIH)=7.692 E(NCS )=0.000 E(NOE )=56.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.335 E(kin)=35.427 temperature=2.953 | | Etotal =47.223 grad(E)=0.403 E(BOND)=31.389 E(ANGL)=27.036 | | E(DIHE)=5.812 E(IMPR)=9.016 E(VDW )=7.928 E(ELEC)=34.998 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=4.888 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6014.928 E(kin)=3929.681 temperature=327.537 | | Etotal =-9944.609 grad(E)=28.175 E(BOND)=1389.540 E(ANGL)=1177.455 | | E(DIHE)=2006.203 E(IMPR)=227.214 E(VDW )=561.181 E(ELEC)=-15372.143 | | E(HARM)=0.000 E(CDIH)=6.861 E(NCS )=0.000 E(NOE )=59.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.478 E(kin)=38.655 temperature=3.222 | | Etotal =116.846 grad(E)=0.409 E(BOND)=33.744 E(ANGL)=31.265 | | E(DIHE)=6.955 E(IMPR)=20.826 E(VDW )=19.812 E(ELEC)=60.971 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=6.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6169.946 E(kin)=3925.499 temperature=327.189 | | Etotal =-10095.445 grad(E)=27.681 E(BOND)=1360.432 E(ANGL)=1133.636 | | E(DIHE)=2013.153 E(IMPR)=214.025 E(VDW )=597.022 E(ELEC)=-15489.543 | | E(HARM)=0.000 E(CDIH)=8.750 E(NCS )=0.000 E(NOE )=67.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6161.769 E(kin)=3898.157 temperature=324.910 | | Etotal =-10059.926 grad(E)=27.848 E(BOND)=1367.809 E(ANGL)=1162.529 | | E(DIHE)=2009.936 E(IMPR)=203.964 E(VDW )=581.962 E(ELEC)=-15458.517 | | E(HARM)=0.000 E(CDIH)=8.148 E(NCS )=0.000 E(NOE )=64.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.630 E(kin)=29.495 temperature=2.458 | | Etotal =30.103 grad(E)=0.322 E(BOND)=30.972 E(ANGL)=27.065 | | E(DIHE)=9.013 E(IMPR)=11.159 E(VDW )=13.696 E(ELEC)=29.095 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=7.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6063.875 E(kin)=3919.173 temperature=326.661 | | Etotal =-9983.048 grad(E)=28.066 E(BOND)=1382.296 E(ANGL)=1172.480 | | E(DIHE)=2007.447 E(IMPR)=219.464 E(VDW )=568.108 E(ELEC)=-15400.934 | | E(HARM)=0.000 E(CDIH)=7.290 E(NCS )=0.000 E(NOE )=60.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.596 E(kin)=38.819 temperature=3.236 | | Etotal =111.172 grad(E)=0.412 E(BOND)=34.406 E(ANGL)=30.747 | | E(DIHE)=7.901 E(IMPR)=21.231 E(VDW )=20.498 E(ELEC)=66.471 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=7.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6224.266 E(kin)=3905.753 temperature=325.543 | | Etotal =-10130.019 grad(E)=27.784 E(BOND)=1368.568 E(ANGL)=1176.712 | | E(DIHE)=2028.642 E(IMPR)=212.372 E(VDW )=626.051 E(ELEC)=-15597.784 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=49.923 | | 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)=-6179.797 E(kin)=3906.212 temperature=325.581 | | Etotal =-10086.009 grad(E)=27.790 E(BOND)=1363.507 E(ANGL)=1148.939 | | E(DIHE)=2012.399 E(IMPR)=223.246 E(VDW )=612.456 E(ELEC)=-15518.822 | | E(HARM)=0.000 E(CDIH)=8.909 E(NCS )=0.000 E(NOE )=63.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.310 E(kin)=28.352 temperature=2.363 | | Etotal =35.865 grad(E)=0.283 E(BOND)=26.181 E(ANGL)=24.347 | | E(DIHE)=9.673 E(IMPR)=9.588 E(VDW )=31.481 E(ELEC)=51.633 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=10.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6092.856 E(kin)=3915.933 temperature=326.391 | | Etotal =-10008.788 grad(E)=27.997 E(BOND)=1377.599 E(ANGL)=1166.595 | | E(DIHE)=2008.685 E(IMPR)=220.409 E(VDW )=579.195 E(ELEC)=-15430.406 | | E(HARM)=0.000 E(CDIH)=7.695 E(NCS )=0.000 E(NOE )=61.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.463 E(kin)=36.914 temperature=3.077 | | Etotal =107.604 grad(E)=0.402 E(BOND)=33.547 E(ANGL)=31.002 | | E(DIHE)=8.649 E(IMPR)=19.072 E(VDW )=30.523 E(ELEC)=81.155 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=8.205 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : 0.03929 0.03947 0.01529 ang. mom. [amu A/ps] : 99072.13482-120837.50465 38003.13725 kin. ener. [Kcal/mol] : 0.80216 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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)=-6423.013 E(kin)=3608.997 temperature=300.808 | | Etotal =-10032.010 grad(E)=27.882 E(BOND)=1346.324 E(ANGL)=1214.378 | | E(DIHE)=2028.642 E(IMPR)=294.958 E(VDW )=626.051 E(ELEC)=-15597.784 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=49.923 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 504615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6743.335 E(kin)=3623.485 temperature=302.016 | | Etotal =-10366.820 grad(E)=27.137 E(BOND)=1338.571 E(ANGL)=1120.018 | | E(DIHE)=2006.864 E(IMPR)=228.556 E(VDW )=571.910 E(ELEC)=-15707.580 | | E(HARM)=0.000 E(CDIH)=10.469 E(NCS )=0.000 E(NOE )=64.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6645.605 E(kin)=3639.204 temperature=303.326 | | Etotal =-10284.809 grad(E)=27.247 E(BOND)=1335.665 E(ANGL)=1112.843 | | E(DIHE)=2024.281 E(IMPR)=226.828 E(VDW )=601.073 E(ELEC)=-15654.577 | | E(HARM)=0.000 E(CDIH)=6.413 E(NCS )=0.000 E(NOE )=62.664 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.395 E(kin)=35.612 temperature=2.968 | | Etotal =76.695 grad(E)=0.274 E(BOND)=27.057 E(ANGL)=25.521 | | E(DIHE)=9.067 E(IMPR)=16.755 E(VDW )=23.273 E(ELEC)=25.056 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=9.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6912.770 E(kin)=3648.617 temperature=304.111 | | Etotal =-10561.387 grad(E)=26.340 E(BOND)=1293.836 E(ANGL)=1058.672 | | E(DIHE)=2020.733 E(IMPR)=197.178 E(VDW )=689.076 E(ELEC)=-15883.323 | | E(HARM)=0.000 E(CDIH)=6.321 E(NCS )=0.000 E(NOE )=56.120 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6838.403 E(kin)=3619.890 temperature=301.716 | | Etotal =-10458.293 grad(E)=26.834 E(BOND)=1312.639 E(ANGL)=1078.944 | | E(DIHE)=2007.061 E(IMPR)=209.816 E(VDW )=626.167 E(ELEC)=-15763.575 | | E(HARM)=0.000 E(CDIH)=9.002 E(NCS )=0.000 E(NOE )=61.653 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.608 E(kin)=23.827 temperature=1.986 | | Etotal =43.186 grad(E)=0.161 E(BOND)=21.122 E(ANGL)=28.710 | | E(DIHE)=5.670 E(IMPR)=12.451 E(VDW )=42.537 E(ELEC)=58.423 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=7.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6742.004 E(kin)=3629.547 temperature=302.521 | | Etotal =-10371.551 grad(E)=27.041 E(BOND)=1324.152 E(ANGL)=1095.893 | | E(DIHE)=2015.671 E(IMPR)=218.322 E(VDW )=613.620 E(ELEC)=-15709.076 | | E(HARM)=0.000 E(CDIH)=7.708 E(NCS )=0.000 E(NOE )=62.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.707 E(kin)=31.800 temperature=2.650 | | Etotal =106.760 grad(E)=0.305 E(BOND)=26.864 E(ANGL)=32.017 | | E(DIHE)=11.459 E(IMPR)=17.036 E(VDW )=36.509 E(ELEC)=70.644 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=8.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6945.689 E(kin)=3613.241 temperature=301.162 | | Etotal =-10558.930 grad(E)=26.755 E(BOND)=1312.935 E(ANGL)=1108.717 | | E(DIHE)=2000.305 E(IMPR)=202.656 E(VDW )=705.675 E(ELEC)=-15953.421 | | E(HARM)=0.000 E(CDIH)=7.641 E(NCS )=0.000 E(NOE )=56.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6886.665 E(kin)=3603.144 temperature=300.320 | | Etotal =-10489.810 grad(E)=26.760 E(BOND)=1310.599 E(ANGL)=1075.412 | | E(DIHE)=2017.122 E(IMPR)=209.873 E(VDW )=722.069 E(ELEC)=-15898.492 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=65.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.852 E(kin)=29.325 temperature=2.444 | | Etotal =39.334 grad(E)=0.191 E(BOND)=24.435 E(ANGL)=23.949 | | E(DIHE)=6.858 E(IMPR)=7.883 E(VDW )=19.876 E(ELEC)=40.911 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=7.262 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6790.225 E(kin)=3620.746 temperature=301.788 | | Etotal =-10410.970 grad(E)=26.947 E(BOND)=1319.634 E(ANGL)=1089.066 | | E(DIHE)=2016.155 E(IMPR)=215.506 E(VDW )=649.770 E(ELEC)=-15772.215 | | E(HARM)=0.000 E(CDIH)=7.976 E(NCS )=0.000 E(NOE )=63.137 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.911 E(kin)=33.402 temperature=2.784 | | Etotal =105.934 grad(E)=0.303 E(BOND)=26.851 E(ANGL)=31.110 | | E(DIHE)=10.183 E(IMPR)=15.168 E(VDW )=60.282 E(ELEC)=108.894 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=8.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7014.831 E(kin)=3590.630 temperature=299.277 | | Etotal =-10605.461 grad(E)=26.840 E(BOND)=1328.833 E(ANGL)=1119.101 | | E(DIHE)=2019.008 E(IMPR)=216.164 E(VDW )=694.043 E(ELEC)=-16060.546 | | E(HARM)=0.000 E(CDIH)=8.483 E(NCS )=0.000 E(NOE )=69.454 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6986.987 E(kin)=3607.779 temperature=300.707 | | Etotal =-10594.766 grad(E)=26.532 E(BOND)=1298.069 E(ANGL)=1082.182 | | E(DIHE)=2006.333 E(IMPR)=218.373 E(VDW )=711.242 E(ELEC)=-15977.627 | | E(HARM)=0.000 E(CDIH)=7.705 E(NCS )=0.000 E(NOE )=58.957 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.098 E(kin)=19.464 temperature=1.622 | | Etotal =25.394 grad(E)=0.230 E(BOND)=21.152 E(ANGL)=23.064 | | E(DIHE)=7.054 E(IMPR)=10.426 E(VDW )=19.312 E(ELEC)=55.935 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=6.197 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6839.415 E(kin)=3617.504 temperature=301.517 | | Etotal =-10456.919 grad(E)=26.843 E(BOND)=1314.243 E(ANGL)=1087.345 | | E(DIHE)=2013.699 E(IMPR)=216.223 E(VDW )=665.138 E(ELEC)=-15823.568 | | E(HARM)=0.000 E(CDIH)=7.908 E(NCS )=0.000 E(NOE )=62.092 | | 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 200 steps ----------------------- | E(kin)+E(total)=135.970 E(kin)=31.032 temperature=2.587 | | Etotal =122.113 grad(E)=0.338 E(BOND)=27.199 E(ANGL)=29.457 | | E(DIHE)=10.406 E(IMPR)=14.187 E(VDW )=59.390 E(ELEC)=132.616 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=8.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : 0.00785 -0.08187 0.03486 ang. mom. [amu A/ps] : 33870.78111 83864.85580 86738.03664 kin. ener. [Kcal/mol] : 1.91929 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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)=-7257.418 E(kin)=3259.433 temperature=271.672 | | Etotal =-10516.852 grad(E)=27.035 E(BOND)=1307.384 E(ANGL)=1158.893 | | E(DIHE)=2019.008 E(IMPR)=286.430 E(VDW )=694.043 E(ELEC)=-16060.546 | | E(HARM)=0.000 E(CDIH)=8.483 E(NCS )=0.000 E(NOE )=69.454 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 509441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7520.667 E(kin)=3322.941 temperature=276.966 | | Etotal =-10843.607 grad(E)=26.037 E(BOND)=1250.280 E(ANGL)=1027.455 | | E(DIHE)=2015.226 E(IMPR)=208.249 E(VDW )=715.028 E(ELEC)=-16133.834 | | E(HARM)=0.000 E(CDIH)=13.478 E(NCS )=0.000 E(NOE )=60.509 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7431.381 E(kin)=3332.299 temperature=277.746 | | Etotal =-10763.680 grad(E)=26.337 E(BOND)=1248.559 E(ANGL)=1056.431 | | E(DIHE)=2012.404 E(IMPR)=222.717 E(VDW )=682.540 E(ELEC)=-16054.366 | | E(HARM)=0.000 E(CDIH)=8.298 E(NCS )=0.000 E(NOE )=59.737 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.105 E(kin)=30.259 temperature=2.522 | | Etotal =68.072 grad(E)=0.248 E(BOND)=28.408 E(ANGL)=25.503 | | E(DIHE)=6.169 E(IMPR)=16.968 E(VDW )=17.614 E(ELEC)=30.430 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=3.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7571.871 E(kin)=3292.367 temperature=274.417 | | Etotal =-10864.238 grad(E)=26.132 E(BOND)=1263.771 E(ANGL)=1076.235 | | E(DIHE)=1994.918 E(IMPR)=197.250 E(VDW )=728.726 E(ELEC)=-16183.987 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=52.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7537.720 E(kin)=3305.165 temperature=275.484 | | Etotal =-10842.885 grad(E)=26.125 E(BOND)=1246.243 E(ANGL)=1024.924 | | E(DIHE)=2011.572 E(IMPR)=199.504 E(VDW )=738.530 E(ELEC)=-16134.224 | | E(HARM)=0.000 E(CDIH)=10.404 E(NCS )=0.000 E(NOE )=60.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.930 E(kin)=28.015 temperature=2.335 | | Etotal =33.862 grad(E)=0.177 E(BOND)=28.057 E(ANGL)=21.533 | | E(DIHE)=10.059 E(IMPR)=8.284 E(VDW )=24.640 E(ELEC)=32.678 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=5.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7484.550 E(kin)=3318.732 temperature=276.615 | | Etotal =-10803.282 grad(E)=26.231 E(BOND)=1247.401 E(ANGL)=1040.677 | | E(DIHE)=2011.988 E(IMPR)=211.111 E(VDW )=710.535 E(ELEC)=-16094.295 | | E(HARM)=0.000 E(CDIH)=9.351 E(NCS )=0.000 E(NOE )=59.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=81.135 E(kin)=32.160 temperature=2.681 | | Etotal =66.772 grad(E)=0.240 E(BOND)=28.257 E(ANGL)=28.376 | | E(DIHE)=8.354 E(IMPR)=17.691 E(VDW )=35.248 E(ELEC)=50.904 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=4.638 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 510956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7649.791 E(kin)=3306.657 temperature=275.608 | | Etotal =-10956.449 grad(E)=26.127 E(BOND)=1271.929 E(ANGL)=1051.676 | | E(DIHE)=1994.177 E(IMPR)=205.032 E(VDW )=738.228 E(ELEC)=-16278.879 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=55.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7599.058 E(kin)=3310.318 temperature=275.913 | | Etotal =-10909.375 grad(E)=26.008 E(BOND)=1243.305 E(ANGL)=1025.420 | | E(DIHE)=2004.731 E(IMPR)=196.827 E(VDW )=740.832 E(ELEC)=-16194.513 | | E(HARM)=0.000 E(CDIH)=11.024 E(NCS )=0.000 E(NOE )=62.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.720 E(kin)=24.133 temperature=2.011 | | Etotal =34.517 grad(E)=0.170 E(BOND)=29.555 E(ANGL)=19.415 | | E(DIHE)=6.236 E(IMPR)=7.292 E(VDW )=14.462 E(ELEC)=38.348 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=8.581 | | 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)=-7522.720 E(kin)=3315.927 temperature=276.381 | | Etotal =-10838.647 grad(E)=26.157 E(BOND)=1246.036 E(ANGL)=1035.592 | | E(DIHE)=2009.569 E(IMPR)=206.350 E(VDW )=720.634 E(ELEC)=-16127.701 | | E(HARM)=0.000 E(CDIH)=9.909 E(NCS )=0.000 E(NOE )=60.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=86.287 E(kin)=29.990 temperature=2.500 | | Etotal =76.621 grad(E)=0.243 E(BOND)=28.761 E(ANGL)=26.724 | | E(DIHE)=8.438 E(IMPR)=16.484 E(VDW )=33.196 E(ELEC)=66.705 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=6.400 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 512639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7701.311 E(kin)=3325.517 temperature=277.180 | | Etotal =-11026.828 grad(E)=25.784 E(BOND)=1237.918 E(ANGL)=980.283 | | E(DIHE)=2018.062 E(IMPR)=202.181 E(VDW )=748.568 E(ELEC)=-16290.487 | | E(HARM)=0.000 E(CDIH)=9.120 E(NCS )=0.000 E(NOE )=67.527 | | 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)=-7669.008 E(kin)=3305.869 temperature=275.543 | | Etotal =-10974.876 grad(E)=25.872 E(BOND)=1233.209 E(ANGL)=1015.750 | | E(DIHE)=2010.448 E(IMPR)=211.259 E(VDW )=748.936 E(ELEC)=-16263.914 | | E(HARM)=0.000 E(CDIH)=8.823 E(NCS )=0.000 E(NOE )=60.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.460 E(kin)=28.745 temperature=2.396 | | Etotal =35.341 grad(E)=0.254 E(BOND)=25.736 E(ANGL)=27.974 | | E(DIHE)=6.516 E(IMPR)=7.887 E(VDW )=16.151 E(ELEC)=23.244 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=9.622 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7559.292 E(kin)=3313.413 temperature=276.171 | | Etotal =-10872.704 grad(E)=26.086 E(BOND)=1242.829 E(ANGL)=1030.631 | | E(DIHE)=2009.789 E(IMPR)=207.577 E(VDW )=727.709 E(ELEC)=-16161.754 | | E(HARM)=0.000 E(CDIH)=9.637 E(NCS )=0.000 E(NOE )=60.878 | | 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 200 steps ----------------------- | E(kin)+E(total)=98.444 E(kin)=30.001 temperature=2.501 | | Etotal =90.526 grad(E)=0.275 E(BOND)=28.580 E(ANGL)=28.374 | | E(DIHE)=8.010 E(IMPR)=14.962 E(VDW )=32.278 E(ELEC)=83.373 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=7.340 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : -0.03938 0.00674 -0.02899 ang. mom. [amu A/ps] :-105402.01744 65756.56531 39899.01384 kin. ener. [Kcal/mol] : 0.58607 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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)=-7908.047 E(kin)=3043.725 temperature=253.693 | | Etotal =-10951.772 grad(E)=26.082 E(BOND)=1217.760 E(ANGL)=1013.260 | | E(DIHE)=2018.062 E(IMPR)=264.418 E(VDW )=748.568 E(ELEC)=-16290.487 | | E(HARM)=0.000 E(CDIH)=9.120 E(NCS )=0.000 E(NOE )=67.527 | | 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 513658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8261.493 E(kin)=3022.426 temperature=251.918 | | Etotal =-11283.919 grad(E)=24.963 E(BOND)=1180.213 E(ANGL)=942.212 | | E(DIHE)=2020.736 E(IMPR)=191.905 E(VDW )=758.539 E(ELEC)=-16436.725 | | E(HARM)=0.000 E(CDIH)=6.694 E(NCS )=0.000 E(NOE )=52.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8107.412 E(kin)=3042.391 temperature=253.582 | | Etotal =-11149.803 grad(E)=25.257 E(BOND)=1187.980 E(ANGL)=952.551 | | E(DIHE)=2017.212 E(IMPR)=206.580 E(VDW )=735.487 E(ELEC)=-16323.193 | | E(HARM)=0.000 E(CDIH)=8.971 E(NCS )=0.000 E(NOE )=64.609 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.934 E(kin)=23.243 temperature=1.937 | | Etotal =94.802 grad(E)=0.332 E(BOND)=29.961 E(ANGL)=21.666 | | E(DIHE)=6.754 E(IMPR)=18.268 E(VDW )=16.377 E(ELEC)=59.733 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=6.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8302.672 E(kin)=2993.901 temperature=249.540 | | Etotal =-11296.573 grad(E)=24.560 E(BOND)=1210.394 E(ANGL)=962.756 | | E(DIHE)=2008.190 E(IMPR)=181.286 E(VDW )=802.680 E(ELEC)=-16528.828 | | E(HARM)=0.000 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=59.798 | | 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)=-8297.951 E(kin)=3002.791 temperature=250.281 | | Etotal =-11300.742 grad(E)=24.906 E(BOND)=1185.571 E(ANGL)=928.217 | | E(DIHE)=2017.569 E(IMPR)=194.897 E(VDW )=786.205 E(ELEC)=-16483.725 | | E(HARM)=0.000 E(CDIH)=9.501 E(NCS )=0.000 E(NOE )=61.024 | | 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)=12.960 E(kin)=18.537 temperature=1.545 | | Etotal =19.197 grad(E)=0.200 E(BOND)=26.377 E(ANGL)=18.541 | | E(DIHE)=6.195 E(IMPR)=9.157 E(VDW )=24.414 E(ELEC)=35.259 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=6.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8202.682 E(kin)=3022.591 temperature=251.932 | | Etotal =-11225.273 grad(E)=25.082 E(BOND)=1186.776 E(ANGL)=940.384 | | E(DIHE)=2017.390 E(IMPR)=200.738 E(VDW )=760.846 E(ELEC)=-16403.459 | | E(HARM)=0.000 E(CDIH)=9.236 E(NCS )=0.000 E(NOE )=62.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.390 E(kin)=28.879 temperature=2.407 | | Etotal =101.851 grad(E)=0.326 E(BOND)=28.252 E(ANGL)=23.550 | | E(DIHE)=6.483 E(IMPR)=15.586 E(VDW )=32.790 E(ELEC)=94.065 | | E(HARM)=0.000 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=6.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8307.229 E(kin)=3019.961 temperature=251.712 | | Etotal =-11327.190 grad(E)=24.805 E(BOND)=1200.377 E(ANGL)=936.108 | | E(DIHE)=1997.292 E(IMPR)=200.565 E(VDW )=750.426 E(ELEC)=-16481.516 | | E(HARM)=0.000 E(CDIH)=8.109 E(NCS )=0.000 E(NOE )=61.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8291.658 E(kin)=3001.339 temperature=250.160 | | Etotal =-11292.997 grad(E)=24.924 E(BOND)=1177.727 E(ANGL)=923.812 | | E(DIHE)=2006.906 E(IMPR)=194.073 E(VDW )=756.015 E(ELEC)=-16422.072 | | E(HARM)=0.000 E(CDIH)=8.234 E(NCS )=0.000 E(NOE )=62.309 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.791 E(kin)=24.135 temperature=2.012 | | Etotal =23.774 grad(E)=0.161 E(BOND)=35.166 E(ANGL)=20.020 | | E(DIHE)=5.165 E(IMPR)=8.926 E(VDW )=21.427 E(ELEC)=40.133 | | E(HARM)=0.000 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=4.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8232.340 E(kin)=3015.507 temperature=251.341 | | Etotal =-11247.847 grad(E)=25.029 E(BOND)=1183.759 E(ANGL)=934.860 | | E(DIHE)=2013.896 E(IMPR)=198.517 E(VDW )=759.236 E(ELEC)=-16409.664 | | E(HARM)=0.000 E(CDIH)=8.902 E(NCS )=0.000 E(NOE )=62.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.195 E(kin)=29.163 temperature=2.431 | | Etotal =90.130 grad(E)=0.291 E(BOND)=31.024 E(ANGL)=23.757 | | E(DIHE)=7.832 E(IMPR)=14.085 E(VDW )=29.581 E(ELEC)=80.701 | | E(HARM)=0.000 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=6.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8386.285 E(kin)=3009.988 temperature=250.881 | | Etotal =-11396.272 grad(E)=24.662 E(BOND)=1198.661 E(ANGL)=939.140 | | E(DIHE)=2010.181 E(IMPR)=181.384 E(VDW )=741.239 E(ELEC)=-16548.437 | | E(HARM)=0.000 E(CDIH)=7.388 E(NCS )=0.000 E(NOE )=74.171 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8349.073 E(kin)=3008.789 temperature=250.781 | | Etotal =-11357.862 grad(E)=24.808 E(BOND)=1177.328 E(ANGL)=933.290 | | E(DIHE)=2002.076 E(IMPR)=195.056 E(VDW )=749.440 E(ELEC)=-16481.704 | | E(HARM)=0.000 E(CDIH)=6.765 E(NCS )=0.000 E(NOE )=59.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.476 E(kin)=19.095 temperature=1.592 | | Etotal =27.376 grad(E)=0.145 E(BOND)=30.759 E(ANGL)=15.229 | | E(DIHE)=5.974 E(IMPR)=8.738 E(VDW )=20.527 E(ELEC)=45.171 | | E(HARM)=0.000 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=6.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8261.524 E(kin)=3013.827 temperature=251.201 | | Etotal =-11275.351 grad(E)=24.974 E(BOND)=1182.151 E(ANGL)=934.467 | | E(DIHE)=2010.941 E(IMPR)=197.651 E(VDW )=756.787 E(ELEC)=-16427.674 | | E(HARM)=0.000 E(CDIH)=8.368 E(NCS )=0.000 E(NOE )=61.957 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.491 E(kin)=27.157 temperature=2.264 | | Etotal =92.462 grad(E)=0.280 E(BOND)=31.083 E(ANGL)=21.948 | | E(DIHE)=9.007 E(IMPR)=13.043 E(VDW )=27.922 E(ELEC)=79.798 | | E(HARM)=0.000 E(CDIH)=2.398 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : 0.00023 0.00515 -0.00380 ang. mom. [amu A/ps] : 158123.17020 6963.65757 86081.37387 kin. ener. [Kcal/mol] : 0.00986 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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)=-8600.040 E(kin)=2725.853 temperature=227.199 | | Etotal =-11325.893 grad(E)=25.228 E(BOND)=1180.738 E(ANGL)=970.866 | | E(DIHE)=2010.181 E(IMPR)=237.960 E(VDW )=741.239 E(ELEC)=-16548.437 | | E(HARM)=0.000 E(CDIH)=7.388 E(NCS )=0.000 E(NOE )=74.171 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 517146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8918.364 E(kin)=2726.613 temperature=227.262 | | Etotal =-11644.976 grad(E)=23.823 E(BOND)=1140.241 E(ANGL)=833.991 | | E(DIHE)=2014.322 E(IMPR)=186.262 E(VDW )=826.109 E(ELEC)=-16717.671 | | E(HARM)=0.000 E(CDIH)=9.244 E(NCS )=0.000 E(NOE )=62.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8824.764 E(kin)=2737.757 temperature=228.191 | | Etotal =-11562.521 grad(E)=24.281 E(BOND)=1123.277 E(ANGL)=880.287 | | E(DIHE)=2013.056 E(IMPR)=196.518 E(VDW )=770.244 E(ELEC)=-16613.489 | | E(HARM)=0.000 E(CDIH)=6.358 E(NCS )=0.000 E(NOE )=61.229 | | 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)=98.418 E(kin)=35.741 temperature=2.979 | | Etotal =75.259 grad(E)=0.362 E(BOND)=39.570 E(ANGL)=28.133 | | E(DIHE)=3.664 E(IMPR)=8.921 E(VDW )=20.720 E(ELEC)=61.145 | | E(HARM)=0.000 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=7.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9008.417 E(kin)=2759.814 temperature=230.029 | | Etotal =-11768.231 grad(E)=23.614 E(BOND)=1144.806 E(ANGL)=825.960 | | E(DIHE)=2019.531 E(IMPR)=164.443 E(VDW )=888.416 E(ELEC)=-16873.094 | | E(HARM)=0.000 E(CDIH)=6.528 E(NCS )=0.000 E(NOE )=55.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8959.431 E(kin)=2711.574 temperature=226.008 | | Etotal =-11671.005 grad(E)=23.975 E(BOND)=1115.544 E(ANGL)=845.741 | | E(DIHE)=2014.715 E(IMPR)=186.903 E(VDW )=877.075 E(ELEC)=-16775.899 | | E(HARM)=0.000 E(CDIH)=8.346 E(NCS )=0.000 E(NOE )=56.570 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.213 E(kin)=13.857 temperature=1.155 | | Etotal =34.187 grad(E)=0.157 E(BOND)=36.629 E(ANGL)=21.986 | | E(DIHE)=4.974 E(IMPR)=8.034 E(VDW )=30.817 E(ELEC)=54.071 | | E(HARM)=0.000 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=5.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8892.097 E(kin)=2724.665 temperature=227.100 | | Etotal =-11616.763 grad(E)=24.128 E(BOND)=1119.411 E(ANGL)=863.014 | | E(DIHE)=2013.886 E(IMPR)=191.711 E(VDW )=823.660 E(ELEC)=-16694.694 | | E(HARM)=0.000 E(CDIH)=7.352 E(NCS )=0.000 E(NOE )=58.900 | | 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 100 steps ----------------------- | E(kin)+E(total)=98.868 E(kin)=30.102 temperature=2.509 | | Etotal =79.740 grad(E)=0.318 E(BOND)=38.324 E(ANGL)=30.591 | | E(DIHE)=4.446 E(IMPR)=9.756 E(VDW )=59.521 E(ELEC)=99.626 | | E(HARM)=0.000 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=6.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9029.871 E(kin)=2717.264 temperature=226.483 | | Etotal =-11747.136 grad(E)=23.356 E(BOND)=1127.691 E(ANGL)=855.629 | | E(DIHE)=2006.604 E(IMPR)=170.973 E(VDW )=831.318 E(ELEC)=-16796.709 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=52.706 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9056.846 E(kin)=2700.727 temperature=225.104 | | Etotal =-11757.573 grad(E)=23.726 E(BOND)=1110.213 E(ANGL)=844.527 | | E(DIHE)=2010.836 E(IMPR)=177.928 E(VDW )=889.819 E(ELEC)=-16856.711 | | E(HARM)=0.000 E(CDIH)=7.755 E(NCS )=0.000 E(NOE )=58.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.814 E(kin)=22.139 temperature=1.845 | | Etotal =28.295 grad(E)=0.180 E(BOND)=32.722 E(ANGL)=15.373 | | E(DIHE)=6.024 E(IMPR)=7.205 E(VDW )=22.756 E(ELEC)=57.147 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=7.368 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8947.013 E(kin)=2716.686 temperature=226.435 | | Etotal =-11663.699 grad(E)=23.994 E(BOND)=1116.345 E(ANGL)=856.851 | | E(DIHE)=2012.869 E(IMPR)=187.116 E(VDW )=845.713 E(ELEC)=-16748.700 | | E(HARM)=0.000 E(CDIH)=7.486 E(NCS )=0.000 E(NOE )=58.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.790 E(kin)=29.913 temperature=2.493 | | Etotal =94.404 grad(E)=0.338 E(BOND)=36.808 E(ANGL)=27.903 | | E(DIHE)=5.229 E(IMPR)=11.089 E(VDW )=59.221 E(ELEC)=116.356 | | E(HARM)=0.000 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=7.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9081.507 E(kin)=2748.396 temperature=229.078 | | Etotal =-11829.903 grad(E)=23.271 E(BOND)=1137.161 E(ANGL)=851.586 | | E(DIHE)=2019.672 E(IMPR)=176.673 E(VDW )=878.102 E(ELEC)=-16952.420 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=53.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9044.943 E(kin)=2706.936 temperature=225.622 | | Etotal =-11751.879 grad(E)=23.747 E(BOND)=1101.752 E(ANGL)=850.848 | | E(DIHE)=2019.556 E(IMPR)=181.952 E(VDW )=845.876 E(ELEC)=-16817.054 | | E(HARM)=0.000 E(CDIH)=7.973 E(NCS )=0.000 E(NOE )=57.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.587 E(kin)=18.868 temperature=1.573 | | Etotal =26.665 grad(E)=0.238 E(BOND)=37.280 E(ANGL)=17.348 | | E(DIHE)=5.595 E(IMPR)=9.338 E(VDW )=20.051 E(ELEC)=58.408 | | E(HARM)=0.000 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=3.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8971.496 E(kin)=2714.248 temperature=226.231 | | Etotal =-11685.744 grad(E)=23.932 E(BOND)=1112.697 E(ANGL)=855.351 | | E(DIHE)=2014.541 E(IMPR)=185.825 E(VDW )=845.753 E(ELEC)=-16765.788 | | E(HARM)=0.000 E(CDIH)=7.608 E(NCS )=0.000 E(NOE )=58.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.703 E(kin)=27.891 temperature=2.325 | | Etotal =91.212 grad(E)=0.334 E(BOND)=37.463 E(ANGL)=25.806 | | E(DIHE)=6.059 E(IMPR)=10.910 E(VDW )=52.257 E(ELEC)=109.009 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=6.436 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : -0.00911 0.02380 0.03850 ang. mom. [amu A/ps] : 18648.12605 -92572.12164 77786.20096 kin. ener. [Kcal/mol] : 0.51266 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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)=-9411.805 E(kin)=2391.420 temperature=199.324 | | Etotal =-11803.225 grad(E)=23.388 E(BOND)=1120.386 E(ANGL)=881.801 | | E(DIHE)=2019.672 E(IMPR)=189.911 E(VDW )=878.102 E(ELEC)=-16952.420 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=53.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9675.070 E(kin)=2404.671 temperature=200.428 | | Etotal =-12079.741 grad(E)=22.418 E(BOND)=1073.297 E(ANGL)=758.406 | | E(DIHE)=1992.600 E(IMPR)=167.995 E(VDW )=873.307 E(ELEC)=-17007.331 | | E(HARM)=0.000 E(CDIH)=7.035 E(NCS )=0.000 E(NOE )=54.951 | | 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)=-9568.733 E(kin)=2431.774 temperature=202.687 | | Etotal =-12000.507 grad(E)=22.573 E(BOND)=1047.216 E(ANGL)=775.878 | | E(DIHE)=2011.514 E(IMPR)=174.278 E(VDW )=855.293 E(ELEC)=-16927.517 | | E(HARM)=0.000 E(CDIH)=7.032 E(NCS )=0.000 E(NOE )=55.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.300 E(kin)=19.332 temperature=1.611 | | Etotal =76.269 grad(E)=0.273 E(BOND)=40.444 E(ANGL)=28.605 | | E(DIHE)=7.857 E(IMPR)=9.604 E(VDW )=12.846 E(ELEC)=45.008 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=5.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9749.896 E(kin)=2409.482 temperature=200.829 | | Etotal =-12159.378 grad(E)=21.899 E(BOND)=1066.266 E(ANGL)=742.620 | | E(DIHE)=2011.418 E(IMPR)=160.395 E(VDW )=903.352 E(ELEC)=-17097.902 | | E(HARM)=0.000 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=48.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9713.539 E(kin)=2408.461 temperature=200.744 | | Etotal =-12121.999 grad(E)=22.187 E(BOND)=1035.432 E(ANGL)=756.846 | | E(DIHE)=1996.223 E(IMPR)=166.873 E(VDW )=889.898 E(ELEC)=-17028.198 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=54.071 | | 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)=30.834 E(kin)=20.155 temperature=1.680 | | Etotal =35.629 grad(E)=0.228 E(BOND)=36.836 E(ANGL)=14.805 | | E(DIHE)=5.837 E(IMPR)=5.968 E(VDW )=8.641 E(ELEC)=38.943 | | E(HARM)=0.000 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=5.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9641.136 E(kin)=2420.117 temperature=201.716 | | Etotal =-12061.253 grad(E)=22.380 E(BOND)=1041.324 E(ANGL)=766.362 | | E(DIHE)=2003.868 E(IMPR)=170.576 E(VDW )=872.596 E(ELEC)=-16977.857 | | E(HARM)=0.000 E(CDIH)=6.944 E(NCS )=0.000 E(NOE )=54.935 | | E(COUP)=0.000 E(CARB)=0.000 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)=96.724 E(kin)=22.931 temperature=1.911 | | Etotal =85.049 grad(E)=0.317 E(BOND)=39.128 E(ANGL)=24.684 | | E(DIHE)=10.313 E(IMPR)=8.811 E(VDW )=20.475 E(ELEC)=65.615 | | E(HARM)=0.000 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=5.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9829.277 E(kin)=2409.275 temperature=200.812 | | Etotal =-12238.552 grad(E)=21.783 E(BOND)=1048.951 E(ANGL)=720.390 | | E(DIHE)=2021.131 E(IMPR)=164.022 E(VDW )=883.290 E(ELEC)=-17138.432 | | E(HARM)=0.000 E(CDIH)=9.064 E(NCS )=0.000 E(NOE )=53.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9799.781 E(kin)=2409.544 temperature=200.834 | | Etotal =-12209.325 grad(E)=21.978 E(BOND)=1020.491 E(ANGL)=743.187 | | E(DIHE)=2008.755 E(IMPR)=163.534 E(VDW )=883.422 E(ELEC)=-17091.178 | | E(HARM)=0.000 E(CDIH)=7.600 E(NCS )=0.000 E(NOE )=54.864 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.616 E(kin)=15.411 temperature=1.284 | | Etotal =29.156 grad(E)=0.163 E(BOND)=34.560 E(ANGL)=17.835 | | E(DIHE)=6.349 E(IMPR)=6.924 E(VDW )=7.746 E(ELEC)=38.520 | | E(HARM)=0.000 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=5.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9694.018 E(kin)=2416.593 temperature=201.422 | | Etotal =-12110.610 grad(E)=22.246 E(BOND)=1034.379 E(ANGL)=758.637 | | E(DIHE)=2005.497 E(IMPR)=168.228 E(VDW )=876.204 E(ELEC)=-17015.631 | | E(HARM)=0.000 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=54.911 | | 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 150 steps ----------------------- | E(kin)+E(total)=110.102 E(kin)=21.321 temperature=1.777 | | Etotal =99.889 grad(E)=0.334 E(BOND)=38.926 E(ANGL)=25.131 | | E(DIHE)=9.468 E(IMPR)=8.874 E(VDW )=18.042 E(ELEC)=78.857 | | E(HARM)=0.000 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=5.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9806.252 E(kin)=2392.400 temperature=199.405 | | Etotal =-12198.652 grad(E)=21.961 E(BOND)=1051.653 E(ANGL)=761.239 | | E(DIHE)=1998.644 E(IMPR)=165.304 E(VDW )=892.783 E(ELEC)=-17136.872 | | E(HARM)=0.000 E(CDIH)=10.159 E(NCS )=0.000 E(NOE )=58.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9818.684 E(kin)=2396.370 temperature=199.736 | | Etotal =-12215.054 grad(E)=21.900 E(BOND)=1019.981 E(ANGL)=747.627 | | E(DIHE)=2009.337 E(IMPR)=165.233 E(VDW )=867.633 E(ELEC)=-17091.168 | | E(HARM)=0.000 E(CDIH)=8.943 E(NCS )=0.000 E(NOE )=57.361 | | 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)=7.635 E(kin)=15.094 temperature=1.258 | | Etotal =16.739 grad(E)=0.229 E(BOND)=38.858 E(ANGL)=11.716 | | E(DIHE)=5.913 E(IMPR)=7.082 E(VDW )=14.353 E(ELEC)=40.711 | | E(HARM)=0.000 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=2.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9725.184 E(kin)=2411.537 temperature=201.001 | | Etotal =-12136.721 grad(E)=22.160 E(BOND)=1030.780 E(ANGL)=755.885 | | E(DIHE)=2006.457 E(IMPR)=167.480 E(VDW )=874.062 E(ELEC)=-17034.515 | | E(HARM)=0.000 E(CDIH)=7.608 E(NCS )=0.000 E(NOE )=55.524 | | 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 200 steps ----------------------- | E(kin)+E(total)=109.638 E(kin)=21.785 temperature=1.816 | | Etotal =97.973 grad(E)=0.345 E(BOND)=39.406 E(ANGL)=23.037 | | E(DIHE)=8.874 E(IMPR)=8.561 E(VDW )=17.590 E(ELEC)=78.409 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=5.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : 0.01691 0.00578 0.00505 ang. mom. [amu A/ps] : 37018.11378 -37346.04735 -20635.90451 kin. ener. [Kcal/mol] : 0.08297 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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)=-10085.247 E(kin)=2093.261 temperature=174.472 | | Etotal =-12178.507 grad(E)=22.034 E(BOND)=1035.935 E(ANGL)=788.901 | | E(DIHE)=1998.644 E(IMPR)=173.504 E(VDW )=892.783 E(ELEC)=-17136.872 | | E(HARM)=0.000 E(CDIH)=10.159 E(NCS )=0.000 E(NOE )=58.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10421.296 E(kin)=2161.441 temperature=180.155 | | Etotal =-12582.737 grad(E)=20.623 E(BOND)=1024.556 E(ANGL)=683.041 | | E(DIHE)=2015.062 E(IMPR)=146.875 E(VDW )=933.578 E(ELEC)=-17445.996 | | E(HARM)=0.000 E(CDIH)=8.118 E(NCS )=0.000 E(NOE )=52.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10274.949 E(kin)=2142.042 temperature=178.538 | | Etotal =-12416.991 grad(E)=21.070 E(BOND)=975.925 E(ANGL)=717.492 | | E(DIHE)=2004.997 E(IMPR)=158.292 E(VDW )=876.267 E(ELEC)=-17213.444 | | E(HARM)=0.000 E(CDIH)=7.088 E(NCS )=0.000 E(NOE )=56.392 | | 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)=98.909 E(kin)=18.355 temperature=1.530 | | Etotal =91.392 grad(E)=0.290 E(BOND)=40.363 E(ANGL)=20.182 | | E(DIHE)=4.521 E(IMPR)=8.125 E(VDW )=27.927 E(ELEC)=96.997 | | E(HARM)=0.000 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=2.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10478.580 E(kin)=2114.661 temperature=176.256 | | Etotal =-12593.242 grad(E)=20.697 E(BOND)=1028.362 E(ANGL)=680.850 | | E(DIHE)=2016.028 E(IMPR)=135.905 E(VDW )=1014.600 E(ELEC)=-17527.591 | | E(HARM)=0.000 E(CDIH)=8.132 E(NCS )=0.000 E(NOE )=50.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10470.227 E(kin)=2105.745 temperature=175.513 | | Etotal =-12575.971 grad(E)=20.634 E(BOND)=958.200 E(ANGL)=682.035 | | E(DIHE)=2016.606 E(IMPR)=147.176 E(VDW )=1000.056 E(ELEC)=-17439.326 | | E(HARM)=0.000 E(CDIH)=7.645 E(NCS )=0.000 E(NOE )=51.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.494 E(kin)=19.233 temperature=1.603 | | Etotal =17.123 grad(E)=0.163 E(BOND)=37.952 E(ANGL)=17.969 | | E(DIHE)=3.816 E(IMPR)=5.105 E(VDW )=20.338 E(ELEC)=39.231 | | E(HARM)=0.000 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=2.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10372.588 E(kin)=2123.894 temperature=177.026 | | Etotal =-12496.481 grad(E)=20.852 E(BOND)=967.062 E(ANGL)=699.764 | | E(DIHE)=2010.801 E(IMPR)=152.734 E(VDW )=938.161 E(ELEC)=-17326.385 | | E(HARM)=0.000 E(CDIH)=7.367 E(NCS )=0.000 E(NOE )=54.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.428 E(kin)=26.130 temperature=2.178 | | Etotal =103.158 grad(E)=0.321 E(BOND)=40.166 E(ANGL)=26.065 | | E(DIHE)=7.155 E(IMPR)=8.771 E(VDW )=66.541 E(ELEC)=135.016 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=3.454 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 528435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10532.934 E(kin)=2099.708 temperature=175.010 | | Etotal =-12632.642 grad(E)=20.381 E(BOND)=1000.182 E(ANGL)=663.424 | | E(DIHE)=2000.874 E(IMPR)=156.419 E(VDW )=1050.625 E(ELEC)=-17568.298 | | E(HARM)=0.000 E(CDIH)=9.340 E(NCS )=0.000 E(NOE )=54.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10517.563 E(kin)=2105.217 temperature=175.469 | | Etotal =-12622.780 grad(E)=20.559 E(BOND)=956.464 E(ANGL)=693.640 | | E(DIHE)=2002.195 E(IMPR)=148.941 E(VDW )=1012.675 E(ELEC)=-17494.937 | | E(HARM)=0.000 E(CDIH)=7.760 E(NCS )=0.000 E(NOE )=50.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.809 E(kin)=13.522 temperature=1.127 | | Etotal =22.689 grad(E)=0.182 E(BOND)=39.193 E(ANGL)=17.981 | | E(DIHE)=6.907 E(IMPR)=5.880 E(VDW )=24.140 E(ELEC)=49.590 | | E(HARM)=0.000 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=4.702 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10420.913 E(kin)=2117.668 temperature=176.507 | | Etotal =-12538.581 grad(E)=20.754 E(BOND)=963.529 E(ANGL)=697.723 | | E(DIHE)=2007.933 E(IMPR)=151.470 E(VDW )=962.999 E(ELEC)=-17382.569 | | E(HARM)=0.000 E(CDIH)=7.498 E(NCS )=0.000 E(NOE )=52.837 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.407 E(kin)=24.365 temperature=2.031 | | Etotal =103.975 grad(E)=0.314 E(BOND)=40.156 E(ANGL)=23.854 | | E(DIHE)=8.154 E(IMPR)=8.125 E(VDW )=66.181 E(ELEC)=138.874 | | E(HARM)=0.000 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=4.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10500.132 E(kin)=2103.610 temperature=175.335 | | Etotal =-12603.741 grad(E)=20.623 E(BOND)=989.471 E(ANGL)=703.200 | | E(DIHE)=1999.815 E(IMPR)=151.328 E(VDW )=1010.816 E(ELEC)=-17517.490 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=53.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10513.172 E(kin)=2095.846 temperature=174.688 | | Etotal =-12609.018 grad(E)=20.636 E(BOND)=965.321 E(ANGL)=693.324 | | E(DIHE)=2003.984 E(IMPR)=153.274 E(VDW )=1042.321 E(ELEC)=-17531.016 | | E(HARM)=0.000 E(CDIH)=6.929 E(NCS )=0.000 E(NOE )=56.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.421 E(kin)=13.139 temperature=1.095 | | Etotal =14.441 grad(E)=0.168 E(BOND)=39.628 E(ANGL)=14.186 | | E(DIHE)=5.906 E(IMPR)=5.438 E(VDW )=18.688 E(ELEC)=46.315 | | E(HARM)=0.000 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=2.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10443.978 E(kin)=2112.212 temperature=176.052 | | Etotal =-12556.190 grad(E)=20.725 E(BOND)=963.977 E(ANGL)=696.623 | | E(DIHE)=2006.945 E(IMPR)=151.921 E(VDW )=982.830 E(ELEC)=-17419.681 | | E(HARM)=0.000 E(CDIH)=7.356 E(NCS )=0.000 E(NOE )=53.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.745 E(kin)=24.035 temperature=2.003 | | Etotal =95.344 grad(E)=0.289 E(BOND)=40.033 E(ANGL)=21.925 | | E(DIHE)=7.843 E(IMPR)=7.584 E(VDW )=67.468 E(ELEC)=138.320 | | E(HARM)=0.000 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=4.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : -0.02292 0.02728 0.00264 ang. mom. [amu A/ps] : 112390.94613 -33429.69503 -29945.46660 kin. ener. [Kcal/mol] : 0.30702 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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)=-10784.417 E(kin)=1794.115 temperature=149.539 | | Etotal =-12578.532 grad(E)=20.768 E(BOND)=981.383 E(ANGL)=730.605 | | E(DIHE)=1999.815 E(IMPR)=157.220 E(VDW )=1010.816 E(ELEC)=-17517.490 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=53.555 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 530727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11119.839 E(kin)=1815.318 temperature=151.306 | | Etotal =-12935.157 grad(E)=19.632 E(BOND)=934.789 E(ANGL)=617.248 | | E(DIHE)=1998.324 E(IMPR)=146.204 E(VDW )=1064.226 E(ELEC)=-17761.056 | | E(HARM)=0.000 E(CDIH)=8.468 E(NCS )=0.000 E(NOE )=56.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10977.130 E(kin)=1841.248 temperature=153.467 | | Etotal =-12818.378 grad(E)=19.830 E(BOND)=937.196 E(ANGL)=649.174 | | E(DIHE)=2006.810 E(IMPR)=145.988 E(VDW )=1019.745 E(ELEC)=-17638.848 | | E(HARM)=0.000 E(CDIH)=6.023 E(NCS )=0.000 E(NOE )=55.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.473 E(kin)=24.973 temperature=2.081 | | Etotal =104.534 grad(E)=0.416 E(BOND)=27.133 E(ANGL)=26.417 | | E(DIHE)=5.450 E(IMPR)=7.184 E(VDW )=16.189 E(ELEC)=76.743 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=2.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11160.157 E(kin)=1814.619 temperature=151.248 | | Etotal =-12974.776 grad(E)=18.988 E(BOND)=953.745 E(ANGL)=604.207 | | E(DIHE)=2001.408 E(IMPR)=138.041 E(VDW )=1099.016 E(ELEC)=-17824.297 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=46.892 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11164.099 E(kin)=1803.653 temperature=150.334 | | Etotal =-12967.752 grad(E)=19.354 E(BOND)=919.483 E(ANGL)=619.028 | | E(DIHE)=2000.190 E(IMPR)=135.665 E(VDW )=1098.707 E(ELEC)=-17800.072 | | E(HARM)=0.000 E(CDIH)=6.838 E(NCS )=0.000 E(NOE )=52.408 | | 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)=12.770 E(kin)=18.714 temperature=1.560 | | Etotal =17.482 grad(E)=0.271 E(BOND)=28.504 E(ANGL)=13.457 | | E(DIHE)=3.315 E(IMPR)=4.576 E(VDW )=27.344 E(ELEC)=31.108 | | E(HARM)=0.000 E(CDIH)=1.159 E(NCS )=0.000 E(NOE )=4.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11070.614 E(kin)=1822.451 temperature=151.900 | | Etotal =-12893.065 grad(E)=19.592 E(BOND)=928.340 E(ANGL)=634.101 | | E(DIHE)=2003.500 E(IMPR)=140.827 E(VDW )=1059.226 E(ELEC)=-17719.460 | | E(HARM)=0.000 E(CDIH)=6.431 E(NCS )=0.000 E(NOE )=53.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.069 E(kin)=28.987 temperature=2.416 | | Etotal =105.805 grad(E)=0.424 E(BOND)=29.202 E(ANGL)=25.820 | | E(DIHE)=5.595 E(IMPR)=7.932 E(VDW )=45.427 E(ELEC)=99.634 | | E(HARM)=0.000 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=4.140 | | 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 531110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11212.612 E(kin)=1814.587 temperature=151.245 | | Etotal =-13027.198 grad(E)=19.208 E(BOND)=943.649 E(ANGL)=613.110 | | E(DIHE)=2016.522 E(IMPR)=138.015 E(VDW )=1051.123 E(ELEC)=-17852.254 | | E(HARM)=0.000 E(CDIH)=6.547 E(NCS )=0.000 E(NOE )=56.090 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11173.171 E(kin)=1806.897 temperature=150.604 | | Etotal =-12980.068 grad(E)=19.331 E(BOND)=915.939 E(ANGL)=613.401 | | E(DIHE)=2009.965 E(IMPR)=134.077 E(VDW )=1064.206 E(ELEC)=-17778.108 | | E(HARM)=0.000 E(CDIH)=6.869 E(NCS )=0.000 E(NOE )=53.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.794 E(kin)=13.579 temperature=1.132 | | Etotal =28.696 grad(E)=0.172 E(BOND)=24.852 E(ANGL)=11.383 | | E(DIHE)=5.173 E(IMPR)=6.719 E(VDW )=16.089 E(ELEC)=45.279 | | E(HARM)=0.000 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=3.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11104.800 E(kin)=1817.266 temperature=151.468 | | Etotal =-12922.066 grad(E)=19.505 E(BOND)=924.206 E(ANGL)=627.201 | | E(DIHE)=2005.655 E(IMPR)=138.577 E(VDW )=1060.886 E(ELEC)=-17739.010 | | E(HARM)=0.000 E(CDIH)=6.577 E(NCS )=0.000 E(NOE )=53.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.218 E(kin)=25.989 temperature=2.166 | | Etotal =97.055 grad(E)=0.381 E(BOND)=28.435 E(ANGL)=24.142 | | E(DIHE)=6.251 E(IMPR)=8.192 E(VDW )=38.309 E(ELEC)=89.809 | | E(HARM)=0.000 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=3.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11192.425 E(kin)=1805.976 temperature=150.527 | | Etotal =-12998.401 grad(E)=19.171 E(BOND)=933.481 E(ANGL)=645.923 | | E(DIHE)=1998.769 E(IMPR)=132.515 E(VDW )=1066.623 E(ELEC)=-17836.201 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=57.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11185.291 E(kin)=1796.759 temperature=149.759 | | Etotal =-12982.051 grad(E)=19.300 E(BOND)=903.855 E(ANGL)=630.892 | | E(DIHE)=2006.949 E(IMPR)=141.586 E(VDW )=1035.911 E(ELEC)=-17763.952 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=56.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.598 E(kin)=13.468 temperature=1.123 | | Etotal =18.088 grad(E)=0.127 E(BOND)=27.236 E(ANGL)=14.032 | | E(DIHE)=4.774 E(IMPR)=5.775 E(VDW )=11.909 E(ELEC)=31.323 | | E(HARM)=0.000 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=3.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11124.923 E(kin)=1812.139 temperature=151.041 | | Etotal =-12937.062 grad(E)=19.454 E(BOND)=919.118 E(ANGL)=628.124 | | E(DIHE)=2005.978 E(IMPR)=139.329 E(VDW )=1054.642 E(ELEC)=-17745.245 | | E(HARM)=0.000 E(CDIH)=6.465 E(NCS )=0.000 E(NOE )=54.526 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.619 E(kin)=25.115 temperature=2.093 | | Etotal =88.438 grad(E)=0.347 E(BOND)=29.488 E(ANGL)=22.112 | | E(DIHE)=5.943 E(IMPR)=7.770 E(VDW )=35.399 E(ELEC)=80.070 | | E(HARM)=0.000 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=3.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : -0.01145 -0.00034 -0.03009 ang. mom. [amu A/ps] : -52128.73306 -26459.65382 -78499.35626 kin. ener. [Kcal/mol] : 0.24938 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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)=-11474.806 E(kin)=1493.612 temperature=124.492 | | Etotal =-12968.418 grad(E)=19.372 E(BOND)=933.481 E(ANGL)=671.991 | | E(DIHE)=1998.769 E(IMPR)=136.430 E(VDW )=1066.623 E(ELEC)=-17836.201 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=57.085 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 531787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11776.405 E(kin)=1513.124 temperature=126.118 | | Etotal =-13289.529 grad(E)=17.946 E(BOND)=870.814 E(ANGL)=560.526 | | E(DIHE)=2015.400 E(IMPR)=132.669 E(VDW )=1038.583 E(ELEC)=-17968.356 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=55.050 | | 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)=-11664.356 E(kin)=1536.597 temperature=128.075 | | Etotal =-13200.954 grad(E)=18.153 E(BOND)=853.478 E(ANGL)=570.003 | | E(DIHE)=2010.660 E(IMPR)=131.419 E(VDW )=1022.970 E(ELEC)=-17851.643 | | E(HARM)=0.000 E(CDIH)=7.107 E(NCS )=0.000 E(NOE )=55.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.969 E(kin)=22.272 temperature=1.856 | | Etotal =78.751 grad(E)=0.287 E(BOND)=29.661 E(ANGL)=27.693 | | E(DIHE)=5.518 E(IMPR)=4.935 E(VDW )=17.531 E(ELEC)=50.150 | | E(HARM)=0.000 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=1.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11835.614 E(kin)=1504.226 temperature=125.377 | | Etotal =-13339.839 grad(E)=17.694 E(BOND)=876.072 E(ANGL)=538.829 | | E(DIHE)=2014.519 E(IMPR)=131.078 E(VDW )=1170.475 E(ELEC)=-18124.327 | | E(HARM)=0.000 E(CDIH)=7.844 E(NCS )=0.000 E(NOE )=45.671 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11811.196 E(kin)=1506.655 temperature=125.579 | | Etotal =-13317.851 grad(E)=17.725 E(BOND)=840.516 E(ANGL)=548.677 | | E(DIHE)=2014.075 E(IMPR)=121.823 E(VDW )=1101.183 E(ELEC)=-18004.672 | | E(HARM)=0.000 E(CDIH)=6.918 E(NCS )=0.000 E(NOE )=53.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.150 E(kin)=11.585 temperature=0.966 | | Etotal =16.060 grad(E)=0.132 E(BOND)=28.849 E(ANGL)=11.151 | | E(DIHE)=3.288 E(IMPR)=6.480 E(VDW )=39.948 E(ELEC)=61.793 | | E(HARM)=0.000 E(CDIH)=1.022 E(NCS )=0.000 E(NOE )=3.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11737.776 E(kin)=1521.626 temperature=126.827 | | Etotal =-13259.402 grad(E)=17.939 E(BOND)=846.997 E(ANGL)=559.340 | | E(DIHE)=2012.368 E(IMPR)=126.621 E(VDW )=1062.076 E(ELEC)=-17928.157 | | E(HARM)=0.000 E(CDIH)=7.013 E(NCS )=0.000 E(NOE )=54.340 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=99.527 E(kin)=23.222 temperature=1.936 | | Etotal =81.524 grad(E)=0.309 E(BOND)=29.967 E(ANGL)=23.650 | | E(DIHE)=4.853 E(IMPR)=7.496 E(VDW )=49.809 E(ELEC)=94.980 | | E(HARM)=0.000 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=2.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11834.157 E(kin)=1505.504 temperature=125.483 | | Etotal =-13339.661 grad(E)=17.679 E(BOND)=878.410 E(ANGL)=533.600 | | E(DIHE)=2011.058 E(IMPR)=122.579 E(VDW )=1144.322 E(ELEC)=-18095.010 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=59.680 | | 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)=-11849.817 E(kin)=1499.678 temperature=124.998 | | Etotal =-13349.495 grad(E)=17.611 E(BOND)=849.031 E(ANGL)=545.034 | | E(DIHE)=2013.447 E(IMPR)=123.746 E(VDW )=1169.668 E(ELEC)=-18107.201 | | E(HARM)=0.000 E(CDIH)=6.801 E(NCS )=0.000 E(NOE )=49.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.066 E(kin)=12.189 temperature=1.016 | | Etotal =14.893 grad(E)=0.127 E(BOND)=27.813 E(ANGL)=10.007 | | E(DIHE)=2.512 E(IMPR)=4.443 E(VDW )=7.097 E(ELEC)=25.684 | | E(HARM)=0.000 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=4.342 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11775.123 E(kin)=1514.310 temperature=126.217 | | Etotal =-13289.433 grad(E)=17.830 E(BOND)=847.675 E(ANGL)=554.571 | | E(DIHE)=2012.727 E(IMPR)=125.663 E(VDW )=1097.940 E(ELEC)=-17987.839 | | E(HARM)=0.000 E(CDIH)=6.942 E(NCS )=0.000 E(NOE )=52.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=97.094 E(kin)=22.717 temperature=1.893 | | Etotal =79.425 grad(E)=0.305 E(BOND)=29.282 E(ANGL)=21.254 | | E(DIHE)=4.250 E(IMPR)=6.774 E(VDW )=65.139 E(ELEC)=115.576 | | E(HARM)=0.000 E(CDIH)=1.261 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 533737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11838.310 E(kin)=1508.019 temperature=125.693 | | Etotal =-13346.329 grad(E)=17.563 E(BOND)=863.533 E(ANGL)=548.101 | | E(DIHE)=2006.921 E(IMPR)=126.056 E(VDW )=1074.825 E(ELEC)=-18030.074 | | E(HARM)=0.000 E(CDIH)=8.082 E(NCS )=0.000 E(NOE )=56.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11849.422 E(kin)=1500.251 temperature=125.045 | | Etotal =-13349.674 grad(E)=17.598 E(BOND)=842.707 E(ANGL)=553.322 | | E(DIHE)=2011.401 E(IMPR)=122.965 E(VDW )=1086.958 E(ELEC)=-18026.604 | | E(HARM)=0.000 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=53.152 | | 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)=10.088 E(kin)=13.105 temperature=1.092 | | Etotal =15.198 grad(E)=0.159 E(BOND)=27.188 E(ANGL)=11.549 | | E(DIHE)=4.421 E(IMPR)=4.985 E(VDW )=12.921 E(ELEC)=25.441 | | E(HARM)=0.000 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=4.092 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11793.698 E(kin)=1510.795 temperature=125.924 | | Etotal =-13304.493 grad(E)=17.772 E(BOND)=846.433 E(ANGL)=554.259 | | E(DIHE)=2012.396 E(IMPR)=124.988 E(VDW )=1095.195 E(ELEC)=-17997.530 | | E(HARM)=0.000 E(CDIH)=6.813 E(NCS )=0.000 E(NOE )=52.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=90.171 E(kin)=21.611 temperature=1.801 | | Etotal =73.956 grad(E)=0.294 E(BOND)=28.853 E(ANGL)=19.299 | | E(DIHE)=4.332 E(IMPR)=6.480 E(VDW )=56.980 E(ELEC)=102.283 | | E(HARM)=0.000 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=3.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : 0.02057 0.00562 0.00344 ang. mom. [amu A/ps] : 13273.20054 14449.26032 20612.00870 kin. ener. [Kcal/mol] : 0.11224 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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)=-12131.246 E(kin)=1194.524 temperature=99.563 | | Etotal =-13325.770 grad(E)=17.701 E(BOND)=863.533 E(ANGL)=568.659 | | E(DIHE)=2006.921 E(IMPR)=126.056 E(VDW )=1074.825 E(ELEC)=-18030.074 | | E(HARM)=0.000 E(CDIH)=8.082 E(NCS )=0.000 E(NOE )=56.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12476.083 E(kin)=1221.808 temperature=101.837 | | Etotal =-13697.891 grad(E)=15.874 E(BOND)=808.874 E(ANGL)=481.552 | | E(DIHE)=2007.538 E(IMPR)=108.427 E(VDW )=1154.056 E(ELEC)=-18315.611 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=52.851 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12339.284 E(kin)=1242.135 temperature=103.531 | | Etotal =-13581.419 grad(E)=16.302 E(BOND)=780.574 E(ANGL)=499.828 | | E(DIHE)=2008.745 E(IMPR)=113.573 E(VDW )=1079.339 E(ELEC)=-18121.679 | | E(HARM)=0.000 E(CDIH)=7.127 E(NCS )=0.000 E(NOE )=51.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.335 E(kin)=21.202 temperature=1.767 | | Etotal =92.055 grad(E)=0.399 E(BOND)=30.821 E(ANGL)=21.906 | | E(DIHE)=3.352 E(IMPR)=3.918 E(VDW )=25.245 E(ELEC)=80.611 | | E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=2.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12513.473 E(kin)=1213.367 temperature=101.134 | | Etotal =-13726.841 grad(E)=15.451 E(BOND)=801.514 E(ANGL)=461.810 | | E(DIHE)=2016.168 E(IMPR)=103.645 E(VDW )=1237.269 E(ELEC)=-18401.396 | | E(HARM)=0.000 E(CDIH)=7.467 E(NCS )=0.000 E(NOE )=46.683 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12494.307 E(kin)=1203.805 temperature=100.337 | | Etotal =-13698.111 grad(E)=15.797 E(BOND)=772.586 E(ANGL)=477.627 | | E(DIHE)=2009.943 E(IMPR)=108.115 E(VDW )=1221.035 E(ELEC)=-18344.605 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=51.118 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.728 E(kin)=12.615 temperature=1.051 | | Etotal =14.074 grad(E)=0.159 E(BOND)=25.787 E(ANGL)=14.660 | | E(DIHE)=4.752 E(IMPR)=3.680 E(VDW )=23.113 E(ELEC)=35.848 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=3.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12416.795 E(kin)=1222.970 temperature=101.934 | | Etotal =-13639.765 grad(E)=16.049 E(BOND)=776.580 E(ANGL)=488.728 | | E(DIHE)=2009.344 E(IMPR)=110.844 E(VDW )=1150.187 E(ELEC)=-18233.142 | | E(HARM)=0.000 E(CDIH)=6.599 E(NCS )=0.000 E(NOE )=51.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.094 E(kin)=25.916 temperature=2.160 | | Etotal =87.979 grad(E)=0.395 E(BOND)=28.695 E(ANGL)=21.694 | | E(DIHE)=4.155 E(IMPR)=4.679 E(VDW )=74.868 E(ELEC)=127.733 | | E(HARM)=0.000 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=2.818 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 535604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12499.102 E(kin)=1198.683 temperature=99.910 | | Etotal =-13697.785 grad(E)=15.775 E(BOND)=780.391 E(ANGL)=476.528 | | E(DIHE)=2000.096 E(IMPR)=103.991 E(VDW )=1157.262 E(ELEC)=-18271.058 | | E(HARM)=0.000 E(CDIH)=6.573 E(NCS )=0.000 E(NOE )=48.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12515.067 E(kin)=1197.860 temperature=99.841 | | Etotal =-13712.927 grad(E)=15.743 E(BOND)=766.028 E(ANGL)=473.786 | | E(DIHE)=2007.114 E(IMPR)=106.485 E(VDW )=1194.954 E(ELEC)=-18317.480 | | E(HARM)=0.000 E(CDIH)=6.043 E(NCS )=0.000 E(NOE )=50.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.266 E(kin)=9.498 temperature=0.792 | | Etotal =13.732 grad(E)=0.196 E(BOND)=26.944 E(ANGL)=13.713 | | E(DIHE)=4.690 E(IMPR)=4.915 E(VDW )=28.330 E(ELEC)=45.483 | | E(HARM)=0.000 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=2.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12449.552 E(kin)=1214.600 temperature=101.236 | | Etotal =-13664.153 grad(E)=15.947 E(BOND)=773.062 E(ANGL)=483.747 | | E(DIHE)=2008.601 E(IMPR)=109.391 E(VDW )=1165.109 E(ELEC)=-18261.255 | | E(HARM)=0.000 E(CDIH)=6.414 E(NCS )=0.000 E(NOE )=50.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=99.791 E(kin)=24.859 temperature=2.072 | | Etotal =80.079 grad(E)=0.371 E(BOND)=28.560 E(ANGL)=20.641 | | E(DIHE)=4.466 E(IMPR)=5.184 E(VDW )=66.706 E(ELEC)=114.662 | | E(HARM)=0.000 E(CDIH)=1.353 E(NCS )=0.000 E(NOE )=2.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12485.496 E(kin)=1185.678 temperature=98.826 | | Etotal =-13671.175 grad(E)=16.104 E(BOND)=775.124 E(ANGL)=490.465 | | E(DIHE)=2004.533 E(IMPR)=108.289 E(VDW )=1222.178 E(ELEC)=-18323.328 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=46.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12494.118 E(kin)=1198.023 temperature=99.855 | | Etotal =-13692.141 grad(E)=15.820 E(BOND)=768.673 E(ANGL)=479.460 | | E(DIHE)=2007.769 E(IMPR)=111.196 E(VDW )=1172.524 E(ELEC)=-18288.768 | | E(HARM)=0.000 E(CDIH)=5.803 E(NCS )=0.000 E(NOE )=51.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.061 E(kin)=11.301 temperature=0.942 | | Etotal =12.636 grad(E)=0.193 E(BOND)=23.100 E(ANGL)=11.393 | | E(DIHE)=6.942 E(IMPR)=3.467 E(VDW )=27.771 E(ELEC)=43.449 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=2.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12460.694 E(kin)=1210.456 temperature=100.891 | | Etotal =-13671.150 grad(E)=15.915 E(BOND)=771.965 E(ANGL)=482.675 | | E(DIHE)=2008.393 E(IMPR)=109.842 E(VDW )=1166.963 E(ELEC)=-18268.133 | | E(HARM)=0.000 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=50.884 | | 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 200 steps ----------------------- | E(kin)+E(total)=88.602 E(kin)=23.386 temperature=1.949 | | Etotal =70.684 grad(E)=0.340 E(BOND)=27.364 E(ANGL)=18.853 | | E(DIHE)=5.209 E(IMPR)=4.875 E(VDW )=59.501 E(ELEC)=102.344 | | E(HARM)=0.000 E(CDIH)=1.263 E(NCS )=0.000 E(NOE )=2.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : 0.02239 -0.00520 -0.00642 ang. mom. [amu A/ps] : -84199.42315 20995.84565 -14101.54526 kin. ener. [Kcal/mol] : 0.13696 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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)=-12785.695 E(kin)=885.480 temperature=73.804 | | Etotal =-13671.175 grad(E)=16.104 E(BOND)=775.124 E(ANGL)=490.465 | | E(DIHE)=2004.533 E(IMPR)=108.289 E(VDW )=1222.178 E(ELEC)=-18323.328 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=46.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13127.447 E(kin)=909.799 temperature=75.831 | | Etotal =-14037.247 grad(E)=13.906 E(BOND)=697.184 E(ANGL)=427.310 | | E(DIHE)=1995.980 E(IMPR)=94.137 E(VDW )=1156.055 E(ELEC)=-18468.401 | | E(HARM)=0.000 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=54.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13005.959 E(kin)=941.636 temperature=78.485 | | Etotal =-13947.594 grad(E)=14.238 E(BOND)=708.911 E(ANGL)=428.519 | | E(DIHE)=2003.772 E(IMPR)=100.111 E(VDW )=1168.574 E(ELEC)=-18411.932 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=48.939 | | 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)=105.858 E(kin)=25.757 temperature=2.147 | | Etotal =85.741 grad(E)=0.464 E(BOND)=22.080 E(ANGL)=16.812 | | E(DIHE)=5.285 E(IMPR)=4.492 E(VDW )=19.735 E(ELEC)=45.547 | | E(HARM)=0.000 E(CDIH)=0.731 E(NCS )=0.000 E(NOE )=4.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13170.161 E(kin)=892.489 temperature=74.389 | | Etotal =-14062.650 grad(E)=13.718 E(BOND)=725.633 E(ANGL)=413.747 | | E(DIHE)=2006.331 E(IMPR)=87.190 E(VDW )=1301.029 E(ELEC)=-18647.442 | | E(HARM)=0.000 E(CDIH)=6.645 E(NCS )=0.000 E(NOE )=44.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13151.455 E(kin)=904.544 temperature=75.393 | | Etotal =-14055.999 grad(E)=13.711 E(BOND)=695.350 E(ANGL)=411.704 | | E(DIHE)=2000.800 E(IMPR)=93.013 E(VDW )=1220.807 E(ELEC)=-18531.444 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=49.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.364 E(kin)=10.957 temperature=0.913 | | Etotal =17.693 grad(E)=0.160 E(BOND)=18.854 E(ANGL)=10.911 | | E(DIHE)=3.409 E(IMPR)=3.169 E(VDW )=45.919 E(ELEC)=62.654 | | E(HARM)=0.000 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=1.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13078.707 E(kin)=923.090 temperature=76.939 | | Etotal =-14001.797 grad(E)=13.975 E(BOND)=702.130 E(ANGL)=420.112 | | E(DIHE)=2002.286 E(IMPR)=96.562 E(VDW )=1194.691 E(ELEC)=-18471.688 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=49.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.944 E(kin)=27.124 temperature=2.261 | | Etotal =82.281 grad(E)=0.436 E(BOND)=21.621 E(ANGL)=16.478 | | E(DIHE)=4.689 E(IMPR)=5.264 E(VDW )=43.944 E(ELEC)=81.060 | | E(HARM)=0.000 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=3.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13185.804 E(kin)=910.243 temperature=75.868 | | Etotal =-14096.047 grad(E)=13.494 E(BOND)=724.062 E(ANGL)=407.970 | | E(DIHE)=1999.858 E(IMPR)=91.545 E(VDW )=1249.645 E(ELEC)=-18627.734 | | E(HARM)=0.000 E(CDIH)=6.880 E(NCS )=0.000 E(NOE )=51.728 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13175.643 E(kin)=902.188 temperature=75.197 | | Etotal =-14077.831 grad(E)=13.632 E(BOND)=696.494 E(ANGL)=404.656 | | E(DIHE)=1998.965 E(IMPR)=92.561 E(VDW )=1287.069 E(ELEC)=-18612.372 | | E(HARM)=0.000 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=48.470 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.553 E(kin)=9.793 temperature=0.816 | | Etotal =11.151 grad(E)=0.144 E(BOND)=17.880 E(ANGL)=8.993 | | E(DIHE)=4.277 E(IMPR)=2.475 E(VDW )=13.849 E(ELEC)=17.508 | | E(HARM)=0.000 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=2.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13111.019 E(kin)=916.123 temperature=76.358 | | Etotal =-14027.141 grad(E)=13.860 E(BOND)=700.252 E(ANGL)=414.960 | | E(DIHE)=2001.179 E(IMPR)=95.229 E(VDW )=1225.483 E(ELEC)=-18518.583 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=48.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=97.163 E(kin)=24.890 temperature=2.075 | | Etotal =76.417 grad(E)=0.399 E(BOND)=20.622 E(ANGL)=16.157 | | E(DIHE)=4.817 E(IMPR)=4.906 E(VDW )=56.989 E(ELEC)=94.239 | | E(HARM)=0.000 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=2.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13169.181 E(kin)=886.318 temperature=73.874 | | Etotal =-14055.499 grad(E)=13.852 E(BOND)=721.496 E(ANGL)=425.431 | | E(DIHE)=1999.450 E(IMPR)=96.066 E(VDW )=1213.678 E(ELEC)=-18566.573 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=51.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13178.940 E(kin)=897.348 temperature=74.794 | | Etotal =-14076.288 grad(E)=13.626 E(BOND)=693.445 E(ANGL)=409.961 | | E(DIHE)=2002.457 E(IMPR)=92.398 E(VDW )=1221.904 E(ELEC)=-18550.515 | | E(HARM)=0.000 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=48.380 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.674 E(kin)=7.863 temperature=0.655 | | Etotal =9.478 grad(E)=0.116 E(BOND)=18.477 E(ANGL)=10.427 | | E(DIHE)=3.845 E(IMPR)=3.062 E(VDW )=12.555 E(ELEC)=23.640 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=1.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13127.999 E(kin)=911.429 temperature=75.967 | | Etotal =-14039.428 grad(E)=13.802 E(BOND)=698.550 E(ANGL)=413.710 | | E(DIHE)=2001.499 E(IMPR)=94.521 E(VDW )=1224.589 E(ELEC)=-18526.566 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=48.732 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=89.182 E(kin)=23.371 temperature=1.948 | | Etotal =69.678 grad(E)=0.365 E(BOND)=20.322 E(ANGL)=15.088 | | E(DIHE)=4.627 E(IMPR)=4.679 E(VDW )=49.776 E(ELEC)=83.616 | | E(HARM)=0.000 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=2.683 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : 0.00239 -0.00352 0.01213 ang. mom. [amu A/ps] : -4524.47763 2965.54654 30552.44068 kin. ener. [Kcal/mol] : 0.03974 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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)=-13452.975 E(kin)=602.524 temperature=50.220 | | Etotal =-14055.499 grad(E)=13.852 E(BOND)=721.496 E(ANGL)=425.431 | | E(DIHE)=1999.450 E(IMPR)=96.066 E(VDW )=1213.678 E(ELEC)=-18566.573 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=51.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13793.831 E(kin)=623.853 temperature=51.998 | | Etotal =-14417.685 grad(E)=11.164 E(BOND)=653.781 E(ANGL)=336.157 | | E(DIHE)=1996.205 E(IMPR)=78.470 E(VDW )=1281.101 E(ELEC)=-18818.283 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=48.612 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13663.786 E(kin)=641.667 temperature=53.483 | | Etotal =-14305.452 grad(E)=11.819 E(BOND)=638.349 E(ANGL)=357.325 | | E(DIHE)=1999.882 E(IMPR)=84.555 E(VDW )=1226.314 E(ELEC)=-18664.663 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=47.414 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.102 E(kin)=21.738 temperature=1.812 | | Etotal =88.439 grad(E)=0.582 E(BOND)=22.873 E(ANGL)=18.512 | | E(DIHE)=4.348 E(IMPR)=3.919 E(VDW )=19.484 E(ELEC)=73.530 | | E(HARM)=0.000 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=2.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13834.449 E(kin)=606.763 temperature=50.573 | | Etotal =-14441.212 grad(E)=10.824 E(BOND)=660.560 E(ANGL)=340.243 | | E(DIHE)=1998.511 E(IMPR)=73.702 E(VDW )=1322.810 E(ELEC)=-18888.549 | | E(HARM)=0.000 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=45.504 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13819.869 E(kin)=604.260 temperature=50.365 | | Etotal =-14424.129 grad(E)=11.142 E(BOND)=628.463 E(ANGL)=342.247 | | E(DIHE)=1995.497 E(IMPR)=78.726 E(VDW )=1317.185 E(ELEC)=-18837.839 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=46.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.500 E(kin)=10.960 temperature=0.914 | | Etotal =11.699 grad(E)=0.288 E(BOND)=19.648 E(ANGL)=8.439 | | E(DIHE)=2.513 E(IMPR)=2.941 E(VDW )=10.796 E(ELEC)=23.963 | | E(HARM)=0.000 E(CDIH)=0.608 E(NCS )=0.000 E(NOE )=3.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13741.827 E(kin)=622.963 temperature=51.924 | | Etotal =-14364.791 grad(E)=11.480 E(BOND)=633.406 E(ANGL)=349.786 | | E(DIHE)=1997.690 E(IMPR)=81.641 E(VDW )=1271.749 E(ELEC)=-18751.251 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=46.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.411 E(kin)=25.419 temperature=2.119 | | Etotal =86.604 grad(E)=0.570 E(BOND)=21.887 E(ANGL)=16.242 | | E(DIHE)=4.173 E(IMPR)=4.528 E(VDW )=48.088 E(ELEC)=102.411 | | E(HARM)=0.000 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=3.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13827.242 E(kin)=603.952 temperature=50.339 | | Etotal =-14431.194 grad(E)=11.070 E(BOND)=642.934 E(ANGL)=340.407 | | E(DIHE)=1994.759 E(IMPR)=79.817 E(VDW )=1246.162 E(ELEC)=-18790.838 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=49.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13830.720 E(kin)=599.101 temperature=49.935 | | Etotal =-14429.822 grad(E)=11.082 E(BOND)=624.752 E(ANGL)=343.034 | | E(DIHE)=1998.076 E(IMPR)=79.244 E(VDW )=1280.507 E(ELEC)=-18808.299 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=47.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.009 E(kin)=8.032 temperature=0.669 | | Etotal =9.749 grad(E)=0.209 E(BOND)=19.855 E(ANGL)=7.352 | | E(DIHE)=1.443 E(IMPR)=2.906 E(VDW )=22.174 E(ELEC)=33.653 | | E(HARM)=0.000 E(CDIH)=0.927 E(NCS )=0.000 E(NOE )=2.164 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13771.458 E(kin)=615.009 temperature=51.261 | | Etotal =-14386.468 grad(E)=11.347 E(BOND)=630.522 E(ANGL)=347.535 | | E(DIHE)=1997.818 E(IMPR)=80.842 E(VDW )=1274.669 E(ELEC)=-18770.267 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=47.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=97.260 E(kin)=24.058 temperature=2.005 | | Etotal =77.276 grad(E)=0.516 E(BOND)=21.619 E(ANGL)=14.283 | | E(DIHE)=3.513 E(IMPR)=4.214 E(VDW )=41.504 E(ELEC)=89.960 | | E(HARM)=0.000 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=2.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13821.402 E(kin)=584.096 temperature=48.684 | | Etotal =-14405.498 grad(E)=11.499 E(BOND)=638.705 E(ANGL)=348.630 | | E(DIHE)=1994.329 E(IMPR)=80.143 E(VDW )=1268.556 E(ELEC)=-18787.329 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=46.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13827.478 E(kin)=599.044 temperature=49.930 | | Etotal =-14426.522 grad(E)=11.095 E(BOND)=620.951 E(ANGL)=342.315 | | E(DIHE)=1996.148 E(IMPR)=81.850 E(VDW )=1242.591 E(ELEC)=-18763.360 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=47.680 | | 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)=3.508 E(kin)=6.668 temperature=0.556 | | Etotal =7.802 grad(E)=0.180 E(BOND)=15.946 E(ANGL)=6.772 | | E(DIHE)=1.539 E(IMPR)=3.314 E(VDW )=7.433 E(ELEC)=17.805 | | E(HARM)=0.000 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=2.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13785.463 E(kin)=611.018 temperature=50.928 | | Etotal =-14396.481 grad(E)=11.284 E(BOND)=628.129 E(ANGL)=346.230 | | E(DIHE)=1997.401 E(IMPR)=81.094 E(VDW )=1266.649 E(ELEC)=-18768.540 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=47.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=87.671 E(kin)=22.204 temperature=1.851 | | Etotal =69.244 grad(E)=0.469 E(BOND)=20.768 E(ANGL)=13.022 | | E(DIHE)=3.220 E(IMPR)=4.032 E(VDW )=38.713 E(ELEC)=78.471 | | E(HARM)=0.000 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=2.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 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: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 SELRPN: 695 atoms have been selected out of 4025 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 SELRPN: 4025 atoms have been selected out of 4025 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: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 SELRPN: 7 atoms have been selected out of 4025 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: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 SELRPN: 8 atoms have been selected out of 4025 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: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 SELRPN: 10 atoms have been selected out of 4025 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: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 SELRPN: 3 atoms have been selected out of 4025 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 81 atoms have been selected out of 4025 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 SELRPN: 90 atoms have been selected out of 4025 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4025 atoms have been selected out of 4025 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= 12075 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 velocity [A/ps] : 0.01009 0.00239 -0.00675 ang. mom. [amu A/ps] : 20888.94672 -26913.70583 30773.69347 kin. ener. [Kcal/mol] : 0.03681 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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)=-14100.296 E(kin)=305.202 temperature=25.438 | | Etotal =-14405.498 grad(E)=11.499 E(BOND)=638.705 E(ANGL)=348.630 | | E(DIHE)=1994.329 E(IMPR)=80.143 E(VDW )=1268.556 E(ELEC)=-18787.329 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=46.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14428.991 E(kin)=311.177 temperature=25.936 | | Etotal =-14740.167 grad(E)=8.048 E(BOND)=566.944 E(ANGL)=280.085 | | E(DIHE)=1988.910 E(IMPR)=66.058 E(VDW )=1273.225 E(ELEC)=-18965.786 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=45.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14314.174 E(kin)=339.890 temperature=28.330 | | Etotal =-14654.064 grad(E)=8.641 E(BOND)=563.065 E(ANGL)=294.644 | | E(DIHE)=1990.665 E(IMPR)=69.640 E(VDW )=1244.766 E(ELEC)=-18866.978 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=44.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.771 E(kin)=24.259 temperature=2.022 | | Etotal =80.198 grad(E)=0.742 E(BOND)=18.667 E(ANGL)=13.982 | | E(DIHE)=2.601 E(IMPR)=3.008 E(VDW )=14.071 E(ELEC)=63.551 | | E(HARM)=0.000 E(CDIH)=0.510 E(NCS )=0.000 E(NOE )=1.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14470.052 E(kin)=300.809 temperature=25.072 | | Etotal =-14770.861 grad(E)=7.594 E(BOND)=576.886 E(ANGL)=283.255 | | E(DIHE)=1988.627 E(IMPR)=62.491 E(VDW )=1367.249 E(ELEC)=-19096.924 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=42.342 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14454.685 E(kin)=304.572 temperature=25.386 | | Etotal =-14759.257 grad(E)=7.796 E(BOND)=553.734 E(ANGL)=280.242 | | E(DIHE)=1989.999 E(IMPR)=64.441 E(VDW )=1329.679 E(ELEC)=-19027.344 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=45.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.004 E(kin)=6.534 temperature=0.545 | | Etotal =10.962 grad(E)=0.245 E(BOND)=14.743 E(ANGL)=5.165 | | E(DIHE)=1.253 E(IMPR)=2.045 E(VDW )=25.907 E(ELEC)=39.599 | | E(HARM)=0.000 E(CDIH)=0.414 E(NCS )=0.000 E(NOE )=2.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14384.430 E(kin)=322.231 temperature=26.858 | | Etotal =-14706.661 grad(E)=8.218 E(BOND)=558.399 E(ANGL)=287.443 | | E(DIHE)=1990.332 E(IMPR)=67.040 E(VDW )=1287.223 E(ELEC)=-18947.161 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=44.975 | | 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 100 steps ----------------------- | E(kin)+E(total)=99.868 E(kin)=25.049 temperature=2.088 | | Etotal =77.732 grad(E)=0.695 E(BOND)=17.455 E(ANGL)=12.765 | | E(DIHE)=2.068 E(IMPR)=3.657 E(VDW )=47.298 E(ELEC)=96.087 | | E(HARM)=0.000 E(CDIH)=0.474 E(NCS )=0.000 E(NOE )=2.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14478.991 E(kin)=305.706 temperature=25.480 | | Etotal =-14784.697 grad(E)=7.486 E(BOND)=567.922 E(ANGL)=269.607 | | E(DIHE)=1991.632 E(IMPR)=66.444 E(VDW )=1347.745 E(ELEC)=-19078.208 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=45.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14476.168 E(kin)=301.195 temperature=25.104 | | Etotal =-14777.362 grad(E)=7.668 E(BOND)=553.731 E(ANGL)=274.479 | | E(DIHE)=1992.496 E(IMPR)=65.516 E(VDW )=1364.641 E(ELEC)=-19077.675 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=44.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.272 E(kin)=4.678 temperature=0.390 | | Etotal =4.580 grad(E)=0.164 E(BOND)=12.879 E(ANGL)=5.504 | | E(DIHE)=2.536 E(IMPR)=2.361 E(VDW )=5.859 E(ELEC)=11.685 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=3.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14415.009 E(kin)=315.219 temperature=26.273 | | Etotal =-14730.228 grad(E)=8.035 E(BOND)=556.843 E(ANGL)=283.122 | | E(DIHE)=1991.053 E(IMPR)=66.532 E(VDW )=1313.029 E(ELEC)=-18990.665 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=44.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=92.309 E(kin)=22.890 temperature=1.908 | | Etotal =71.736 grad(E)=0.631 E(BOND)=16.225 E(ANGL)=12.493 | | E(DIHE)=2.457 E(IMPR)=3.360 E(VDW )=53.242 E(ELEC)=99.930 | | E(HARM)=0.000 E(CDIH)=0.515 E(NCS )=0.000 E(NOE )=2.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14456.814 E(kin)=290.996 temperature=24.254 | | Etotal =-14747.809 grad(E)=8.000 E(BOND)=564.564 E(ANGL)=285.352 | | E(DIHE)=1990.260 E(IMPR)=68.636 E(VDW )=1271.252 E(ELEC)=-18977.741 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=46.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14473.440 E(kin)=297.038 temperature=24.758 | | Etotal =-14770.478 grad(E)=7.687 E(BOND)=551.079 E(ANGL)=274.580 | | E(DIHE)=1992.406 E(IMPR)=67.019 E(VDW )=1305.521 E(ELEC)=-19010.377 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=44.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.276 E(kin)=3.764 temperature=0.314 | | Etotal =9.111 grad(E)=0.103 E(BOND)=12.968 E(ANGL)=4.703 | | E(DIHE)=1.341 E(IMPR)=1.129 E(VDW )=23.885 E(ELEC)=29.914 | | E(HARM)=0.000 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=1.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14429.617 E(kin)=310.674 temperature=25.895 | | Etotal =-14740.290 grad(E)=7.948 E(BOND)=555.402 E(ANGL)=280.986 | | E(DIHE)=1991.392 E(IMPR)=66.654 E(VDW )=1311.152 E(ELEC)=-18995.593 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=44.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=83.909 E(kin)=21.412 temperature=1.785 | | Etotal =64.684 grad(E)=0.569 E(BOND)=15.675 E(ANGL)=11.673 | | E(DIHE)=2.307 E(IMPR)=2.972 E(VDW )=47.742 E(ELEC)=88.239 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=2.282 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.31024 -14.93271 -17.89398 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= 12075 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14747.809 grad(E)=8.000 E(BOND)=564.564 E(ANGL)=285.352 | | E(DIHE)=1990.260 E(IMPR)=68.636 E(VDW )=1271.252 E(ELEC)=-18977.741 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=46.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14755.636 grad(E)=7.656 E(BOND)=560.691 E(ANGL)=281.956 | | E(DIHE)=1990.239 E(IMPR)=68.042 E(VDW )=1271.177 E(ELEC)=-18977.584 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=45.992 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-14810.534 grad(E)=4.879 E(BOND)=532.056 E(ANGL)=258.927 | | E(DIHE)=1990.104 E(IMPR)=64.211 E(VDW )=1270.616 E(ELEC)=-18976.172 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=45.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-14840.438 grad(E)=4.104 E(BOND)=510.335 E(ANGL)=249.670 | | E(DIHE)=1990.105 E(IMPR)=63.537 E(VDW )=1270.171 E(ELEC)=-18974.104 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=45.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-14859.458 grad(E)=5.495 E(BOND)=492.185 E(ANGL)=243.786 | | E(DIHE)=1990.199 E(IMPR)=68.902 E(VDW )=1269.097 E(ELEC)=-18972.973 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=45.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14860.424 grad(E)=4.445 E(BOND)=494.523 E(ANGL)=244.577 | | E(DIHE)=1990.170 E(IMPR)=64.786 E(VDW )=1269.270 E(ELEC)=-18973.177 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=45.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-14883.169 grad(E)=2.230 E(BOND)=484.304 E(ANGL)=238.709 | | E(DIHE)=1990.349 E(IMPR)=59.194 E(VDW )=1268.400 E(ELEC)=-18973.025 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=45.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14883.610 grad(E)=2.486 E(BOND)=484.013 E(ANGL)=238.361 | | E(DIHE)=1990.388 E(IMPR)=59.508 E(VDW )=1268.292 E(ELEC)=-18973.002 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=45.057 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-14892.874 grad(E)=2.009 E(BOND)=481.008 E(ANGL)=235.860 | | E(DIHE)=1990.195 E(IMPR)=57.784 E(VDW )=1267.978 E(ELEC)=-18974.413 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=44.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-14893.646 grad(E)=2.610 E(BOND)=480.417 E(ANGL)=235.290 | | E(DIHE)=1990.136 E(IMPR)=58.888 E(VDW )=1267.882 E(ELEC)=-18974.954 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=44.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-14905.349 grad(E)=2.357 E(BOND)=477.458 E(ANGL)=232.346 | | E(DIHE)=1989.675 E(IMPR)=57.790 E(VDW )=1267.358 E(ELEC)=-18978.545 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=44.786 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14905.681 grad(E)=2.778 E(BOND)=477.438 E(ANGL)=232.078 | | E(DIHE)=1989.593 E(IMPR)=58.622 E(VDW )=1267.284 E(ELEC)=-18979.257 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-14916.449 grad(E)=2.558 E(BOND)=475.970 E(ANGL)=229.608 | | E(DIHE)=1989.665 E(IMPR)=58.562 E(VDW )=1266.739 E(ELEC)=-18985.072 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=44.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.570 grad(E)=2.299 E(BOND)=475.835 E(ANGL)=229.670 | | E(DIHE)=1989.652 E(IMPR)=57.913 E(VDW )=1266.768 E(ELEC)=-18984.522 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=44.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-14925.798 grad(E)=2.044 E(BOND)=475.353 E(ANGL)=227.898 | | E(DIHE)=1989.832 E(IMPR)=56.131 E(VDW )=1266.705 E(ELEC)=-18989.672 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=44.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-14926.355 grad(E)=2.585 E(BOND)=475.877 E(ANGL)=227.717 | | E(DIHE)=1989.903 E(IMPR)=56.751 E(VDW )=1266.742 E(ELEC)=-18991.277 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=44.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-14935.443 grad(E)=3.150 E(BOND)=478.463 E(ANGL)=225.699 | | E(DIHE)=1989.682 E(IMPR)=57.856 E(VDW )=1266.260 E(ELEC)=-19001.567 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=44.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14935.490 grad(E)=2.934 E(BOND)=478.176 E(ANGL)=225.750 | | E(DIHE)=1989.694 E(IMPR)=57.353 E(VDW )=1266.275 E(ELEC)=-19000.881 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=44.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-14946.700 grad(E)=1.866 E(BOND)=481.195 E(ANGL)=224.835 | | E(DIHE)=1989.812 E(IMPR)=55.337 E(VDW )=1266.099 E(ELEC)=-19012.555 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=44.761 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-14947.309 grad(E)=2.255 E(BOND)=482.749 E(ANGL)=225.089 | | E(DIHE)=1989.861 E(IMPR)=56.071 E(VDW )=1266.151 E(ELEC)=-19015.974 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=44.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-14957.147 grad(E)=1.445 E(BOND)=483.231 E(ANGL)=223.305 | | E(DIHE)=1990.119 E(IMPR)=55.094 E(VDW )=1266.750 E(ELEC)=-19024.249 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=44.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0002 ----------------------- | Etotal =-14959.131 grad(E)=1.880 E(BOND)=485.606 E(ANGL)=222.996 | | E(DIHE)=1990.322 E(IMPR)=55.956 E(VDW )=1267.386 E(ELEC)=-19029.973 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=44.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-14961.732 grad(E)=3.460 E(BOND)=487.519 E(ANGL)=221.573 | | E(DIHE)=1990.488 E(IMPR)=59.417 E(VDW )=1268.392 E(ELEC)=-19037.616 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=44.879 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0002 ----------------------- | Etotal =-14964.012 grad(E)=1.908 E(BOND)=486.007 E(ANGL)=221.720 | | E(DIHE)=1990.402 E(IMPR)=55.955 E(VDW )=1267.912 E(ELEC)=-19034.518 | | E(HARM)=0.000 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=44.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-14968.915 grad(E)=1.746 E(BOND)=486.026 E(ANGL)=221.112 | | E(DIHE)=1990.326 E(IMPR)=55.150 E(VDW )=1268.303 E(ELEC)=-19038.410 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=44.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14968.915 grad(E)=1.754 E(BOND)=486.032 E(ANGL)=221.113 | | E(DIHE)=1990.326 E(IMPR)=55.159 E(VDW )=1268.305 E(ELEC)=-19038.427 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=44.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-14974.541 grad(E)=1.550 E(BOND)=484.539 E(ANGL)=220.669 | | E(DIHE)=1990.087 E(IMPR)=54.826 E(VDW )=1268.690 E(ELEC)=-19041.992 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=44.656 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-14975.368 grad(E)=2.206 E(BOND)=484.284 E(ANGL)=220.812 | | E(DIHE)=1989.975 E(IMPR)=55.845 E(VDW )=1268.987 E(ELEC)=-19043.976 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=44.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-14980.510 grad(E)=2.228 E(BOND)=482.380 E(ANGL)=222.198 | | E(DIHE)=1989.968 E(IMPR)=56.076 E(VDW )=1269.921 E(ELEC)=-19049.624 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=44.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14980.732 grad(E)=1.814 E(BOND)=482.487 E(ANGL)=221.829 | | E(DIHE)=1989.965 E(IMPR)=55.343 E(VDW )=1269.730 E(ELEC)=-19048.672 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=44.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-14985.423 grad(E)=1.107 E(BOND)=480.340 E(ANGL)=222.293 | | E(DIHE)=1990.203 E(IMPR)=54.488 E(VDW )=1270.514 E(ELEC)=-19051.463 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=44.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-14985.870 grad(E)=1.373 E(BOND)=479.947 E(ANGL)=222.739 | | E(DIHE)=1990.320 E(IMPR)=54.800 E(VDW )=1270.889 E(ELEC)=-19052.628 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=44.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-14989.604 grad(E)=1.071 E(BOND)=478.431 E(ANGL)=221.965 | | E(DIHE)=1990.085 E(IMPR)=54.764 E(VDW )=1271.913 E(ELEC)=-19054.616 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=43.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-14989.892 grad(E)=1.373 E(BOND)=478.227 E(ANGL)=221.873 | | E(DIHE)=1990.015 E(IMPR)=55.228 E(VDW )=1272.315 E(ELEC)=-19055.337 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=43.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-14994.435 grad(E)=1.675 E(BOND)=477.371 E(ANGL)=220.871 | | E(DIHE)=1990.141 E(IMPR)=55.372 E(VDW )=1274.013 E(ELEC)=-19059.850 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=43.451 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-14994.512 grad(E)=1.914 E(BOND)=477.392 E(ANGL)=220.830 | | E(DIHE)=1990.165 E(IMPR)=55.700 E(VDW )=1274.285 E(ELEC)=-19060.519 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=43.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-14998.353 grad(E)=1.815 E(BOND)=478.335 E(ANGL)=221.106 | | E(DIHE)=1990.345 E(IMPR)=55.308 E(VDW )=1276.562 E(ELEC)=-19067.419 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=43.068 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14998.466 grad(E)=1.527 E(BOND)=478.076 E(ANGL)=220.982 | | E(DIHE)=1990.313 E(IMPR)=54.937 E(VDW )=1276.213 E(ELEC)=-19066.425 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=43.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-15002.069 grad(E)=1.135 E(BOND)=478.748 E(ANGL)=220.983 | | E(DIHE)=1990.362 E(IMPR)=54.386 E(VDW )=1277.619 E(ELEC)=-19071.388 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=42.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-15002.887 grad(E)=1.624 E(BOND)=479.851 E(ANGL)=221.324 | | E(DIHE)=1990.415 E(IMPR)=54.802 E(VDW )=1278.746 E(ELEC)=-19075.117 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=42.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-15005.298 grad(E)=2.283 E(BOND)=482.614 E(ANGL)=221.003 | | E(DIHE)=1990.343 E(IMPR)=56.171 E(VDW )=1281.352 E(ELEC)=-19083.694 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=42.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-15005.926 grad(E)=1.487 E(BOND)=481.513 E(ANGL)=220.950 | | E(DIHE)=1990.360 E(IMPR)=54.807 E(VDW )=1280.503 E(ELEC)=-19081.023 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=42.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-15009.456 grad(E)=0.959 E(BOND)=482.229 E(ANGL)=219.713 | | E(DIHE)=1990.412 E(IMPR)=54.285 E(VDW )=1282.063 E(ELEC)=-19085.106 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=42.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-15010.046 grad(E)=1.250 E(BOND)=483.214 E(ANGL)=219.316 | | E(DIHE)=1990.459 E(IMPR)=54.505 E(VDW )=1283.068 E(ELEC)=-19087.579 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=42.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-15013.297 grad(E)=1.291 E(BOND)=483.163 E(ANGL)=218.373 | | E(DIHE)=1990.603 E(IMPR)=54.532 E(VDW )=1284.918 E(ELEC)=-19091.600 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=42.511 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-15013.344 grad(E)=1.455 E(BOND)=483.274 E(ANGL)=218.317 | | E(DIHE)=1990.628 E(IMPR)=54.714 E(VDW )=1285.181 E(ELEC)=-19092.141 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=42.499 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-15014.785 grad(E)=2.160 E(BOND)=484.112 E(ANGL)=218.333 | | E(DIHE)=1990.574 E(IMPR)=55.270 E(VDW )=1287.401 E(ELEC)=-19097.032 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=42.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-15015.454 grad(E)=1.282 E(BOND)=483.619 E(ANGL)=218.180 | | E(DIHE)=1990.588 E(IMPR)=54.264 E(VDW )=1286.576 E(ELEC)=-19095.275 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=42.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-15017.845 grad(E)=0.892 E(BOND)=483.603 E(ANGL)=217.867 | | E(DIHE)=1990.294 E(IMPR)=53.941 E(VDW )=1287.484 E(ELEC)=-19097.726 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=42.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-15018.440 grad(E)=1.239 E(BOND)=483.985 E(ANGL)=217.854 | | E(DIHE)=1990.082 E(IMPR)=54.290 E(VDW )=1288.258 E(ELEC)=-19099.694 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=42.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-15021.428 grad(E)=1.162 E(BOND)=483.290 E(ANGL)=217.379 | | E(DIHE)=1989.975 E(IMPR)=53.806 E(VDW )=1289.809 E(ELEC)=-19102.734 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=42.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-15021.448 grad(E)=1.258 E(BOND)=483.298 E(ANGL)=217.379 | | E(DIHE)=1989.969 E(IMPR)=53.880 E(VDW )=1289.954 E(ELEC)=-19102.999 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=42.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-15023.098 grad(E)=1.895 E(BOND)=481.348 E(ANGL)=216.932 | | E(DIHE)=1990.052 E(IMPR)=54.750 E(VDW )=1291.696 E(ELEC)=-19104.966 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=42.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-15023.520 grad(E)=1.247 E(BOND)=481.766 E(ANGL)=216.945 | | E(DIHE)=1990.022 E(IMPR)=53.898 E(VDW )=1291.132 E(ELEC)=-19104.358 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=42.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-15025.622 grad(E)=0.970 E(BOND)=480.333 E(ANGL)=216.769 | | E(DIHE)=1989.975 E(IMPR)=53.720 E(VDW )=1292.387 E(ELEC)=-19105.838 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=42.548 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-15025.624 grad(E)=1.000 E(BOND)=480.305 E(ANGL)=216.775 | | E(DIHE)=1989.974 E(IMPR)=53.747 E(VDW )=1292.429 E(ELEC)=-19105.885 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=42.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-15027.205 grad(E)=0.995 E(BOND)=480.266 E(ANGL)=216.588 | | E(DIHE)=1989.796 E(IMPR)=53.875 E(VDW )=1293.369 E(ELEC)=-19108.216 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=42.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-15027.258 grad(E)=1.191 E(BOND)=480.324 E(ANGL)=216.594 | | E(DIHE)=1989.759 E(IMPR)=54.070 E(VDW )=1293.580 E(ELEC)=-19108.724 | | E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=42.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-15028.985 grad(E)=0.904 E(BOND)=481.154 E(ANGL)=216.669 | | E(DIHE)=1989.772 E(IMPR)=53.470 E(VDW )=1294.810 E(ELEC)=-19112.169 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-15028.990 grad(E)=0.956 E(BOND)=481.228 E(ANGL)=216.690 | | E(DIHE)=1989.773 E(IMPR)=53.489 E(VDW )=1294.887 E(ELEC)=-19112.378 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=42.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-15030.726 grad(E)=0.694 E(BOND)=481.391 E(ANGL)=216.461 | | E(DIHE)=1989.931 E(IMPR)=53.211 E(VDW )=1295.672 E(ELEC)=-19114.680 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=42.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0003 ----------------------- | Etotal =-15031.536 grad(E)=0.995 E(BOND)=482.124 E(ANGL)=216.519 | | E(DIHE)=1990.153 E(IMPR)=53.293 E(VDW )=1296.744 E(ELEC)=-19117.654 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=42.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-15033.119 grad(E)=1.388 E(BOND)=483.326 E(ANGL)=216.306 | | E(DIHE)=1989.860 E(IMPR)=53.846 E(VDW )=1299.301 E(ELEC)=-19122.908 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=42.649 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-15033.383 grad(E)=0.971 E(BOND)=482.808 E(ANGL)=216.247 | | E(DIHE)=1989.933 E(IMPR)=53.348 E(VDW )=1298.578 E(ELEC)=-19121.469 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=42.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-15034.706 grad(E)=1.272 E(BOND)=483.961 E(ANGL)=216.268 | | E(DIHE)=1989.876 E(IMPR)=53.762 E(VDW )=1300.605 E(ELEC)=-19126.372 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=42.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-15034.795 grad(E)=0.998 E(BOND)=483.640 E(ANGL)=216.215 | | E(DIHE)=1989.885 E(IMPR)=53.476 E(VDW )=1300.189 E(ELEC)=-19125.387 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=42.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-15036.258 grad(E)=0.950 E(BOND)=484.542 E(ANGL)=216.295 | | E(DIHE)=1989.969 E(IMPR)=53.597 E(VDW )=1302.071 E(ELEC)=-19129.959 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=42.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-15036.260 grad(E)=0.984 E(BOND)=484.586 E(ANGL)=216.306 | | E(DIHE)=1989.972 E(IMPR)=53.632 E(VDW )=1302.141 E(ELEC)=-19130.125 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=42.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-15037.889 grad(E)=0.913 E(BOND)=485.042 E(ANGL)=216.338 | | E(DIHE)=1989.935 E(IMPR)=53.553 E(VDW )=1304.372 E(ELEC)=-19134.405 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=42.842 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-15037.926 grad(E)=1.057 E(BOND)=485.187 E(ANGL)=216.384 | | E(DIHE)=1989.931 E(IMPR)=53.667 E(VDW )=1304.769 E(ELEC)=-19135.151 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=42.860 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-15039.036 grad(E)=1.314 E(BOND)=485.492 E(ANGL)=215.955 | | E(DIHE)=1989.883 E(IMPR)=53.928 E(VDW )=1307.717 E(ELEC)=-19139.362 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=42.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-15039.175 grad(E)=0.949 E(BOND)=485.343 E(ANGL)=216.014 | | E(DIHE)=1989.892 E(IMPR)=53.585 E(VDW )=1306.969 E(ELEC)=-19138.309 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=42.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-15040.576 grad(E)=0.629 E(BOND)=485.025 E(ANGL)=215.435 | | E(DIHE)=1989.859 E(IMPR)=53.384 E(VDW )=1308.748 E(ELEC)=-19140.435 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=42.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-15040.826 grad(E)=0.828 E(BOND)=485.010 E(ANGL)=215.207 | | E(DIHE)=1989.842 E(IMPR)=53.525 E(VDW )=1309.905 E(ELEC)=-19141.789 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=42.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-15042.335 grad(E)=0.673 E(BOND)=484.423 E(ANGL)=215.040 | | E(DIHE)=1990.123 E(IMPR)=53.012 E(VDW )=1312.292 E(ELEC)=-19144.739 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=42.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-15042.402 grad(E)=0.818 E(BOND)=484.385 E(ANGL)=215.069 | | E(DIHE)=1990.199 E(IMPR)=52.988 E(VDW )=1312.922 E(ELEC)=-19145.504 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=42.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0004 ----------------------- | Etotal =-15042.975 grad(E)=1.619 E(BOND)=483.978 E(ANGL)=215.412 | | E(DIHE)=1990.237 E(IMPR)=54.179 E(VDW )=1315.802 E(ELEC)=-19149.960 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=42.843 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-15043.353 grad(E)=0.942 E(BOND)=484.026 E(ANGL)=215.204 | | E(DIHE)=1990.217 E(IMPR)=53.328 E(VDW )=1314.676 E(ELEC)=-19148.239 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=42.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-15044.431 grad(E)=0.682 E(BOND)=483.758 E(ANGL)=215.467 | | E(DIHE)=1990.288 E(IMPR)=53.369 E(VDW )=1316.512 E(ELEC)=-19151.083 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=42.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-15044.450 grad(E)=0.772 E(BOND)=483.755 E(ANGL)=215.533 | | E(DIHE)=1990.301 E(IMPR)=53.450 E(VDW )=1316.801 E(ELEC)=-19151.523 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=42.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-15045.425 grad(E)=0.648 E(BOND)=483.316 E(ANGL)=215.307 | | E(DIHE)=1990.355 E(IMPR)=53.534 E(VDW )=1318.129 E(ELEC)=-19153.207 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=42.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-15045.532 grad(E)=0.874 E(BOND)=483.199 E(ANGL)=215.253 | | E(DIHE)=1990.385 E(IMPR)=53.759 E(VDW )=1318.747 E(ELEC)=-19153.977 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=42.622 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-15046.617 grad(E)=0.845 E(BOND)=482.932 E(ANGL)=215.111 | | E(DIHE)=1990.366 E(IMPR)=53.728 E(VDW )=1320.535 E(ELEC)=-19156.296 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=42.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-15046.617 grad(E)=0.848 E(BOND)=482.932 E(ANGL)=215.111 | | E(DIHE)=1990.366 E(IMPR)=53.730 E(VDW )=1320.541 E(ELEC)=-19156.305 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=42.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-15047.789 grad(E)=0.661 E(BOND)=483.240 E(ANGL)=215.341 | | E(DIHE)=1990.350 E(IMPR)=53.551 E(VDW )=1322.082 E(ELEC)=-19159.203 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=42.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-15047.817 grad(E)=0.763 E(BOND)=483.341 E(ANGL)=215.413 | | E(DIHE)=1990.351 E(IMPR)=53.612 E(VDW )=1322.364 E(ELEC)=-19159.722 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=42.284 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-15048.858 grad(E)=0.766 E(BOND)=484.344 E(ANGL)=215.839 | | E(DIHE)=1990.376 E(IMPR)=53.518 E(VDW )=1323.921 E(ELEC)=-19163.442 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=42.135 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-15048.863 grad(E)=0.817 E(BOND)=484.433 E(ANGL)=215.882 | | E(DIHE)=1990.379 E(IMPR)=53.543 E(VDW )=1324.031 E(ELEC)=-19163.700 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=42.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-15049.373 grad(E)=1.199 E(BOND)=485.819 E(ANGL)=216.193 | | E(DIHE)=1990.289 E(IMPR)=54.009 E(VDW )=1325.772 E(ELEC)=-19167.793 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=42.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-15049.554 grad(E)=0.750 E(BOND)=485.289 E(ANGL)=216.054 | | E(DIHE)=1990.317 E(IMPR)=53.605 E(VDW )=1325.176 E(ELEC)=-19166.408 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=42.042 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-15050.432 grad(E)=0.502 E(BOND)=485.611 E(ANGL)=215.996 | | E(DIHE)=1990.279 E(IMPR)=53.493 E(VDW )=1326.138 E(ELEC)=-19168.295 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=41.993 | | 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= 92 ------ stepsize= 0.0002 ----------------------- | Etotal =-15050.694 grad(E)=0.673 E(BOND)=486.107 E(ANGL)=216.077 | | E(DIHE)=1990.252 E(IMPR)=53.558 E(VDW )=1327.039 E(ELEC)=-19170.027 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=41.951 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-15051.796 grad(E)=0.649 E(BOND)=485.742 E(ANGL)=215.883 | | E(DIHE)=1990.455 E(IMPR)=53.601 E(VDW )=1328.651 E(ELEC)=-19172.341 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=41.909 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-15051.852 grad(E)=0.807 E(BOND)=485.726 E(ANGL)=215.885 | | E(DIHE)=1990.515 E(IMPR)=53.700 E(VDW )=1329.111 E(ELEC)=-19172.988 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=41.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-15052.406 grad(E)=1.228 E(BOND)=485.733 E(ANGL)=216.119 | | E(DIHE)=1990.420 E(IMPR)=54.208 E(VDW )=1331.267 E(ELEC)=-19176.397 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=41.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-15052.613 grad(E)=0.761 E(BOND)=485.667 E(ANGL)=215.995 | | E(DIHE)=1990.450 E(IMPR)=53.760 E(VDW )=1330.520 E(ELEC)=-19175.231 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=41.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-15053.524 grad(E)=0.543 E(BOND)=485.738 E(ANGL)=216.221 | | E(DIHE)=1990.266 E(IMPR)=53.677 E(VDW )=1331.822 E(ELEC)=-19177.562 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=41.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-15053.645 grad(E)=0.720 E(BOND)=485.892 E(ANGL)=216.414 | | E(DIHE)=1990.175 E(IMPR)=53.767 E(VDW )=1332.511 E(ELEC)=-19178.773 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=41.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-15054.271 grad(E)=1.024 E(BOND)=485.805 E(ANGL)=216.517 | | E(DIHE)=1989.945 E(IMPR)=54.110 E(VDW )=1334.365 E(ELEC)=-19181.439 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=41.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-15054.340 grad(E)=0.762 E(BOND)=485.781 E(ANGL)=216.468 | | E(DIHE)=1989.998 E(IMPR)=53.888 E(VDW )=1333.917 E(ELEC)=-19180.801 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=41.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-15055.082 grad(E)=0.593 E(BOND)=485.364 E(ANGL)=216.432 | | E(DIHE)=1989.913 E(IMPR)=53.778 E(VDW )=1335.337 E(ELEC)=-19182.329 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=42.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-15055.085 grad(E)=0.634 E(BOND)=485.347 E(ANGL)=216.437 | | E(DIHE)=1989.908 E(IMPR)=53.796 E(VDW )=1335.443 E(ELEC)=-19182.442 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=42.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-15055.814 grad(E)=0.471 E(BOND)=484.950 E(ANGL)=216.415 | | E(DIHE)=1989.732 E(IMPR)=53.782 E(VDW )=1336.415 E(ELEC)=-19183.578 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=42.102 | | 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= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-15055.986 grad(E)=0.666 E(BOND)=484.762 E(ANGL)=216.477 | | E(DIHE)=1989.608 E(IMPR)=53.934 E(VDW )=1337.184 E(ELEC)=-19184.461 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=42.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-15056.879 grad(E)=0.699 E(BOND)=485.042 E(ANGL)=216.552 | | E(DIHE)=1989.360 E(IMPR)=53.941 E(VDW )=1338.928 E(ELEC)=-19187.484 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=42.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-15056.879 grad(E)=0.693 E(BOND)=485.037 E(ANGL)=216.550 | | E(DIHE)=1989.362 E(IMPR)=53.937 E(VDW )=1338.913 E(ELEC)=-19187.458 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=42.337 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-15057.407 grad(E)=1.102 E(BOND)=485.713 E(ANGL)=216.302 | | E(DIHE)=1989.266 E(IMPR)=54.251 E(VDW )=1340.732 E(ELEC)=-19190.775 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=42.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-15057.513 grad(E)=0.759 E(BOND)=485.470 E(ANGL)=216.343 | | E(DIHE)=1989.292 E(IMPR)=53.991 E(VDW )=1340.199 E(ELEC)=-19189.814 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=42.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-15058.257 grad(E)=0.560 E(BOND)=485.854 E(ANGL)=216.053 | | E(DIHE)=1989.308 E(IMPR)=53.688 E(VDW )=1341.543 E(ELEC)=-19191.934 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=42.676 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-15058.281 grad(E)=0.656 E(BOND)=485.969 E(ANGL)=216.015 | | E(DIHE)=1989.314 E(IMPR)=53.691 E(VDW )=1341.830 E(ELEC)=-19192.381 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=42.713 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-15058.979 grad(E)=0.591 E(BOND)=486.070 E(ANGL)=215.630 | | E(DIHE)=1989.300 E(IMPR)=53.650 E(VDW )=1342.871 E(ELEC)=-19193.910 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=42.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-15059.014 grad(E)=0.731 E(BOND)=486.138 E(ANGL)=215.550 | | E(DIHE)=1989.297 E(IMPR)=53.723 E(VDW )=1343.164 E(ELEC)=-19194.333 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=42.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-15059.629 grad(E)=0.703 E(BOND)=486.613 E(ANGL)=215.271 | | E(DIHE)=1989.375 E(IMPR)=53.627 E(VDW )=1344.525 E(ELEC)=-19196.593 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=43.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-15059.646 grad(E)=0.600 E(BOND)=486.524 E(ANGL)=215.296 | | E(DIHE)=1989.363 E(IMPR)=53.580 E(VDW )=1344.334 E(ELEC)=-19196.280 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=43.017 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-15060.299 grad(E)=0.432 E(BOND)=486.825 E(ANGL)=215.169 | | E(DIHE)=1989.309 E(IMPR)=53.562 E(VDW )=1345.198 E(ELEC)=-19197.909 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=43.050 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-15060.544 grad(E)=0.610 E(BOND)=487.328 E(ANGL)=215.147 | | E(DIHE)=1989.257 E(IMPR)=53.681 E(VDW )=1346.159 E(ELEC)=-19199.688 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=43.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0004 ----------------------- | Etotal =-15061.117 grad(E)=1.058 E(BOND)=487.306 E(ANGL)=215.431 | | E(DIHE)=1989.382 E(IMPR)=53.674 E(VDW )=1348.115 E(ELEC)=-19202.600 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=43.086 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-15061.203 grad(E)=0.763 E(BOND)=487.257 E(ANGL)=215.322 | | E(DIHE)=1989.344 E(IMPR)=53.540 E(VDW )=1347.588 E(ELEC)=-19201.827 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=43.086 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-15061.813 grad(E)=0.676 E(BOND)=486.966 E(ANGL)=215.567 | | E(DIHE)=1989.489 E(IMPR)=53.178 E(VDW )=1348.974 E(ELEC)=-19203.530 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=43.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-15061.816 grad(E)=0.627 E(BOND)=486.976 E(ANGL)=215.544 | | E(DIHE)=1989.479 E(IMPR)=53.176 E(VDW )=1348.875 E(ELEC)=-19203.411 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=43.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-15062.409 grad(E)=0.429 E(BOND)=486.596 E(ANGL)=215.403 | | E(DIHE)=1989.469 E(IMPR)=53.035 E(VDW )=1349.736 E(ELEC)=-19204.120 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=42.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-15062.547 grad(E)=0.574 E(BOND)=486.403 E(ANGL)=215.354 | | E(DIHE)=1989.471 E(IMPR)=53.060 E(VDW )=1350.408 E(ELEC)=-19204.663 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=42.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-15063.190 grad(E)=0.537 E(BOND)=486.017 E(ANGL)=215.381 | | E(DIHE)=1989.434 E(IMPR)=52.818 E(VDW )=1351.782 E(ELEC)=-19205.928 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=42.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-15063.193 grad(E)=0.570 E(BOND)=486.005 E(ANGL)=215.390 | | E(DIHE)=1989.432 E(IMPR)=52.818 E(VDW )=1351.876 E(ELEC)=-19206.014 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=42.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-15063.722 grad(E)=0.763 E(BOND)=485.782 E(ANGL)=215.691 | | E(DIHE)=1989.520 E(IMPR)=52.880 E(VDW )=1353.387 E(ELEC)=-19208.187 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=42.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-15063.738 grad(E)=0.648 E(BOND)=485.794 E(ANGL)=215.632 | | E(DIHE)=1989.507 E(IMPR)=52.816 E(VDW )=1353.162 E(ELEC)=-19207.867 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=42.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-15064.324 grad(E)=0.518 E(BOND)=485.737 E(ANGL)=215.945 | | E(DIHE)=1989.579 E(IMPR)=52.791 E(VDW )=1354.427 E(ELEC)=-19209.947 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=42.596 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-15064.327 grad(E)=0.556 E(BOND)=485.744 E(ANGL)=215.977 | | E(DIHE)=1989.585 E(IMPR)=52.812 E(VDW )=1354.530 E(ELEC)=-19210.113 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=42.589 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-15064.921 grad(E)=0.426 E(BOND)=485.712 E(ANGL)=215.964 | | E(DIHE)=1989.469 E(IMPR)=52.816 E(VDW )=1355.487 E(ELEC)=-19211.428 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=42.509 | | 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= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-15065.027 grad(E)=0.587 E(BOND)=485.791 E(ANGL)=216.020 | | E(DIHE)=1989.398 E(IMPR)=52.908 E(VDW )=1356.107 E(ELEC)=-19212.265 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=42.460 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-15065.192 grad(E)=1.192 E(BOND)=485.952 E(ANGL)=216.130 | | E(DIHE)=1989.249 E(IMPR)=52.983 E(VDW )=1357.673 E(ELEC)=-19214.158 | | E(HARM)=0.000 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=42.312 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-15065.423 grad(E)=0.629 E(BOND)=485.839 E(ANGL)=216.052 | | E(DIHE)=1989.312 E(IMPR)=52.732 E(VDW )=1356.990 E(ELEC)=-19213.340 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=42.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-15065.956 grad(E)=0.404 E(BOND)=486.076 E(ANGL)=216.147 | | E(DIHE)=1989.209 E(IMPR)=52.473 E(VDW )=1357.846 E(ELEC)=-19214.680 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=42.284 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-15066.027 grad(E)=0.501 E(BOND)=486.269 E(ANGL)=216.243 | | E(DIHE)=1989.158 E(IMPR)=52.417 E(VDW )=1358.299 E(ELEC)=-19215.380 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=42.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-15066.529 grad(E)=0.431 E(BOND)=486.833 E(ANGL)=216.537 | | E(DIHE)=1989.107 E(IMPR)=52.393 E(VDW )=1358.986 E(ELEC)=-19217.232 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=42.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-15066.578 grad(E)=0.568 E(BOND)=487.121 E(ANGL)=216.697 | | E(DIHE)=1989.087 E(IMPR)=52.452 E(VDW )=1359.282 E(ELEC)=-19218.016 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=42.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-15066.904 grad(E)=0.829 E(BOND)=487.672 E(ANGL)=217.004 | | E(DIHE)=1988.886 E(IMPR)=52.718 E(VDW )=1360.117 E(ELEC)=-19219.992 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=42.054 | | E(COUP)=0.000 E(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 =-15066.969 grad(E)=0.569 E(BOND)=487.484 E(ANGL)=216.896 | | E(DIHE)=1988.943 E(IMPR)=52.535 E(VDW )=1359.872 E(ELEC)=-19219.421 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=42.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-15067.419 grad(E)=0.450 E(BOND)=487.518 E(ANGL)=216.945 | | E(DIHE)=1988.855 E(IMPR)=52.482 E(VDW )=1360.407 E(ELEC)=-19220.341 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=42.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-15067.438 grad(E)=0.535 E(BOND)=487.553 E(ANGL)=216.973 | | E(DIHE)=1988.834 E(IMPR)=52.516 E(VDW )=1360.541 E(ELEC)=-19220.568 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=42.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-15067.859 grad(E)=0.581 E(BOND)=487.399 E(ANGL)=216.965 | | E(DIHE)=1988.832 E(IMPR)=52.528 E(VDW )=1361.004 E(ELEC)=-19221.354 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=42.086 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-15067.859 grad(E)=0.570 E(BOND)=487.400 E(ANGL)=216.964 | | E(DIHE)=1988.832 E(IMPR)=52.523 E(VDW )=1360.995 E(ELEC)=-19221.339 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=42.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-15068.289 grad(E)=0.516 E(BOND)=487.282 E(ANGL)=216.929 | | E(DIHE)=1988.847 E(IMPR)=52.455 E(VDW )=1361.541 E(ELEC)=-19222.167 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=42.161 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-15068.289 grad(E)=0.525 E(BOND)=487.281 E(ANGL)=216.930 | | E(DIHE)=1988.848 E(IMPR)=52.458 E(VDW )=1361.551 E(ELEC)=-19222.183 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=42.163 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-15068.768 grad(E)=0.383 E(BOND)=487.162 E(ANGL)=216.844 | | E(DIHE)=1988.872 E(IMPR)=52.400 E(VDW )=1362.110 E(ELEC)=-19223.050 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=42.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-15068.825 grad(E)=0.496 E(BOND)=487.159 E(ANGL)=216.835 | | E(DIHE)=1988.885 E(IMPR)=52.448 E(VDW )=1362.385 E(ELEC)=-19223.467 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=42.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-15069.316 grad(E)=0.581 E(BOND)=486.914 E(ANGL)=216.714 | | E(DIHE)=1988.864 E(IMPR)=52.479 E(VDW )=1363.119 E(ELEC)=-19224.501 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=42.484 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-15069.316 grad(E)=0.587 E(BOND)=486.913 E(ANGL)=216.714 | | E(DIHE)=1988.864 E(IMPR)=52.482 E(VDW )=1363.127 E(ELEC)=-19224.512 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=42.486 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-15069.518 grad(E)=0.830 E(BOND)=486.749 E(ANGL)=216.568 | | E(DIHE)=1988.771 E(IMPR)=52.584 E(VDW )=1363.924 E(ELEC)=-19225.360 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=42.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-15069.625 grad(E)=0.488 E(BOND)=486.781 E(ANGL)=216.602 | | E(DIHE)=1988.804 E(IMPR)=52.418 E(VDW )=1363.626 E(ELEC)=-19225.047 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=42.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-15069.966 grad(E)=0.349 E(BOND)=486.650 E(ANGL)=216.432 | | E(DIHE)=1988.760 E(IMPR)=52.317 E(VDW )=1363.996 E(ELEC)=-19225.350 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=42.653 | | 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= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-15070.138 grad(E)=0.458 E(BOND)=486.578 E(ANGL)=216.268 | | E(DIHE)=1988.702 E(IMPR)=52.279 E(VDW )=1364.511 E(ELEC)=-19225.762 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=42.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0004 ----------------------- | Etotal =-15070.575 grad(E)=0.499 E(BOND)=486.880 E(ANGL)=216.063 | | E(DIHE)=1988.636 E(IMPR)=52.450 E(VDW )=1365.302 E(ELEC)=-19227.309 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=42.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-15070.575 grad(E)=0.489 E(BOND)=486.871 E(ANGL)=216.066 | | E(DIHE)=1988.638 E(IMPR)=52.442 E(VDW )=1365.285 E(ELEC)=-19227.277 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=42.792 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-15070.887 grad(E)=0.680 E(BOND)=487.337 E(ANGL)=216.018 | | E(DIHE)=1988.530 E(IMPR)=52.694 E(VDW )=1366.072 E(ELEC)=-19228.984 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=42.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-15070.915 grad(E)=0.524 E(BOND)=487.213 E(ANGL)=216.014 | | E(DIHE)=1988.553 E(IMPR)=52.580 E(VDW )=1365.896 E(ELEC)=-19228.605 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=42.806 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-15071.251 grad(E)=0.506 E(BOND)=487.421 E(ANGL)=215.940 | | E(DIHE)=1988.579 E(IMPR)=52.513 E(VDW )=1366.458 E(ELEC)=-19229.567 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=42.800 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-15071.251 grad(E)=0.500 E(BOND)=487.417 E(ANGL)=215.940 | | E(DIHE)=1988.578 E(IMPR)=52.511 E(VDW )=1366.451 E(ELEC)=-19229.555 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=42.800 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-15071.627 grad(E)=0.401 E(BOND)=487.435 E(ANGL)=215.727 | | E(DIHE)=1988.567 E(IMPR)=52.526 E(VDW )=1366.766 E(ELEC)=-19230.006 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=42.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-15071.650 grad(E)=0.496 E(BOND)=487.466 E(ANGL)=215.676 | | E(DIHE)=1988.564 E(IMPR)=52.578 E(VDW )=1366.868 E(ELEC)=-19230.149 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=42.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-15071.952 grad(E)=0.627 E(BOND)=487.471 E(ANGL)=215.456 | | E(DIHE)=1988.564 E(IMPR)=52.591 E(VDW )=1367.204 E(ELEC)=-19230.571 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=42.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-15071.968 grad(E)=0.507 E(BOND)=487.457 E(ANGL)=215.489 | | E(DIHE)=1988.564 E(IMPR)=52.541 E(VDW )=1367.140 E(ELEC)=-19230.493 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=42.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-15072.350 grad(E)=0.358 E(BOND)=487.499 E(ANGL)=215.485 | | E(DIHE)=1988.575 E(IMPR)=52.314 E(VDW )=1367.396 E(ELEC)=-19230.949 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=42.717 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-15072.366 grad(E)=0.421 E(BOND)=487.533 E(ANGL)=215.499 | | E(DIHE)=1988.579 E(IMPR)=52.293 E(VDW )=1367.460 E(ELEC)=-19231.061 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=42.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-15072.718 grad(E)=0.384 E(BOND)=487.546 E(ANGL)=215.716 | | E(DIHE)=1988.496 E(IMPR)=52.292 E(VDW )=1367.596 E(ELEC)=-19231.614 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=42.670 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-15072.758 grad(E)=0.517 E(BOND)=487.592 E(ANGL)=215.842 | | E(DIHE)=1988.458 E(IMPR)=52.345 E(VDW )=1367.663 E(ELEC)=-19231.873 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=42.652 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-15072.954 grad(E)=0.744 E(BOND)=487.434 E(ANGL)=216.033 | | E(DIHE)=1988.363 E(IMPR)=52.588 E(VDW )=1367.755 E(ELEC)=-19232.274 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=42.588 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-15073.020 grad(E)=0.469 E(BOND)=487.467 E(ANGL)=215.956 | | E(DIHE)=1988.394 E(IMPR)=52.413 E(VDW )=1367.722 E(ELEC)=-19232.141 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=42.609 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-15073.322 grad(E)=0.325 E(BOND)=487.177 E(ANGL)=215.902 | | E(DIHE)=1988.363 E(IMPR)=52.418 E(VDW )=1367.729 E(ELEC)=-19232.060 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=42.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-15073.420 grad(E)=0.410 E(BOND)=486.960 E(ANGL)=215.895 | | E(DIHE)=1988.335 E(IMPR)=52.492 E(VDW )=1367.741 E(ELEC)=-19231.978 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=42.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-15073.785 grad(E)=0.391 E(BOND)=486.624 E(ANGL)=215.876 | | E(DIHE)=1988.384 E(IMPR)=52.505 E(VDW )=1367.733 E(ELEC)=-19231.907 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=42.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-15073.797 grad(E)=0.462 E(BOND)=486.572 E(ANGL)=215.885 | | E(DIHE)=1988.395 E(IMPR)=52.536 E(VDW )=1367.733 E(ELEC)=-19231.890 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=42.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-15074.026 grad(E)=0.691 E(BOND)=486.621 E(ANGL)=216.215 | | E(DIHE)=1988.430 E(IMPR)=52.716 E(VDW )=1367.727 E(ELEC)=-19232.578 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=42.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-15074.068 grad(E)=0.486 E(BOND)=486.589 E(ANGL)=216.109 | | E(DIHE)=1988.419 E(IMPR)=52.594 E(VDW )=1367.727 E(ELEC)=-19232.385 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=42.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-15074.374 grad(E)=0.385 E(BOND)=486.781 E(ANGL)=216.380 | | E(DIHE)=1988.415 E(IMPR)=52.545 E(VDW )=1367.810 E(ELEC)=-19233.143 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=42.359 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-15074.379 grad(E)=0.430 E(BOND)=486.820 E(ANGL)=216.427 | | E(DIHE)=1988.415 E(IMPR)=52.558 E(VDW )=1367.823 E(ELEC)=-19233.257 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=42.354 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-15074.669 grad(E)=0.410 E(BOND)=486.847 E(ANGL)=216.370 | | E(DIHE)=1988.411 E(IMPR)=52.472 E(VDW )=1367.994 E(ELEC)=-19233.616 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=42.327 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-15074.676 grad(E)=0.475 E(BOND)=486.864 E(ANGL)=216.366 | | E(DIHE)=1988.411 E(IMPR)=52.482 E(VDW )=1368.026 E(ELEC)=-19233.682 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=42.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-15074.917 grad(E)=0.492 E(BOND)=486.955 E(ANGL)=216.138 | | E(DIHE)=1988.396 E(IMPR)=52.507 E(VDW )=1368.279 E(ELEC)=-19234.061 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=42.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-15074.926 grad(E)=0.415 E(BOND)=486.931 E(ANGL)=216.167 | | E(DIHE)=1988.398 E(IMPR)=52.474 E(VDW )=1368.238 E(ELEC)=-19234.001 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=42.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-15075.204 grad(E)=0.302 E(BOND)=487.015 E(ANGL)=216.088 | | E(DIHE)=1988.314 E(IMPR)=52.501 E(VDW )=1368.375 E(ELEC)=-19234.364 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=42.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-15075.262 grad(E)=0.406 E(BOND)=487.119 E(ANGL)=216.057 | | E(DIHE)=1988.257 E(IMPR)=52.581 E(VDW )=1368.474 E(ELEC)=-19234.619 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=42.309 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-15075.584 grad(E)=0.459 E(BOND)=487.469 E(ANGL)=216.388 | | E(DIHE)=1988.177 E(IMPR)=52.430 E(VDW )=1368.703 E(ELEC)=-19235.672 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=42.345 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-15075.584 grad(E)=0.472 E(BOND)=487.483 E(ANGL)=216.400 | | E(DIHE)=1988.174 E(IMPR)=52.429 E(VDW )=1368.710 E(ELEC)=-19235.705 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=42.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-15075.723 grad(E)=0.712 E(BOND)=487.850 E(ANGL)=216.592 | | E(DIHE)=1988.100 E(IMPR)=52.610 E(VDW )=1368.927 E(ELEC)=-19236.786 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=42.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-15075.789 grad(E)=0.436 E(BOND)=487.700 E(ANGL)=216.511 | | E(DIHE)=1988.127 E(IMPR)=52.460 E(VDW )=1368.847 E(ELEC)=-19236.395 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=42.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-15076.058 grad(E)=0.303 E(BOND)=487.689 E(ANGL)=216.412 | | E(DIHE)=1988.098 E(IMPR)=52.494 E(VDW )=1368.979 E(ELEC)=-19236.714 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=42.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-15076.138 grad(E)=0.399 E(BOND)=487.736 E(ANGL)=216.354 | | E(DIHE)=1988.075 E(IMPR)=52.589 E(VDW )=1369.104 E(ELEC)=-19237.005 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=42.413 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-15076.423 grad(E)=0.444 E(BOND)=487.416 E(ANGL)=216.215 | | E(DIHE)=1988.010 E(IMPR)=52.515 E(VDW )=1369.288 E(ELEC)=-19236.887 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=42.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-15076.423 grad(E)=0.452 E(BOND)=487.411 E(ANGL)=216.213 | | E(DIHE)=1988.009 E(IMPR)=52.516 E(VDW )=1369.292 E(ELEC)=-19236.884 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=42.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-15076.662 grad(E)=0.477 E(BOND)=487.142 E(ANGL)=216.262 | | E(DIHE)=1988.022 E(IMPR)=52.356 E(VDW )=1369.407 E(ELEC)=-19236.862 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=42.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-15076.669 grad(E)=0.412 E(BOND)=487.171 E(ANGL)=216.249 | | E(DIHE)=1988.020 E(IMPR)=52.356 E(VDW )=1369.391 E(ELEC)=-19236.865 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=42.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-15076.930 grad(E)=0.342 E(BOND)=487.073 E(ANGL)=216.349 | | E(DIHE)=1988.007 E(IMPR)=52.360 E(VDW )=1369.371 E(ELEC)=-19237.081 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=42.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-15076.945 grad(E)=0.420 E(BOND)=487.060 E(ANGL)=216.389 | | E(DIHE)=1988.005 E(IMPR)=52.394 E(VDW )=1369.366 E(ELEC)=-19237.145 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=42.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-15077.188 grad(E)=0.482 E(BOND)=487.076 E(ANGL)=216.643 | | E(DIHE)=1987.953 E(IMPR)=52.425 E(VDW )=1369.259 E(ELEC)=-19237.495 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=42.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-15077.190 grad(E)=0.444 E(BOND)=487.069 E(ANGL)=216.618 | | E(DIHE)=1987.957 E(IMPR)=52.410 E(VDW )=1369.267 E(ELEC)=-19237.466 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=42.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-15077.412 grad(E)=0.446 E(BOND)=487.003 E(ANGL)=216.794 | | E(DIHE)=1987.944 E(IMPR)=52.311 E(VDW )=1369.109 E(ELEC)=-19237.504 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=42.341 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-15077.414 grad(E)=0.407 E(BOND)=487.005 E(ANGL)=216.776 | | E(DIHE)=1987.945 E(IMPR)=52.305 E(VDW )=1369.123 E(ELEC)=-19237.501 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=42.345 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-15077.670 grad(E)=0.286 E(BOND)=486.930 E(ANGL)=216.727 | | E(DIHE)=1987.922 E(IMPR)=52.223 E(VDW )=1368.961 E(ELEC)=-19237.341 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=42.310 | | E(COUP)=0.000 E(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 =-15077.728 grad(E)=0.365 E(BOND)=486.922 E(ANGL)=216.719 | | E(DIHE)=1987.908 E(IMPR)=52.210 E(VDW )=1368.841 E(ELEC)=-19237.218 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=42.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.022, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 118 ========== set-i-atoms 55 ASP HN set-j-atoms 55 ASP HA R= 2.886 NOE= 0.00 (- 0.00/+ 2.68) Delta= -0.206 E(NOE)= 2.113 ========== spectrum 1 restraint 166 ========== set-i-atoms 83 ASP HN set-j-atoms 83 ASP HB2 R= 3.481 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.211 E(NOE)= 2.235 ========== spectrum 1 restraint 178 ========== set-i-atoms 52 ASP HB2 set-j-atoms 53 GLY HN R= 3.442 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.202 E(NOE)= 2.035 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.235 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.275 E(NOE)= 3.785 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 4 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 4 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 67 SER HB1 set-j-atoms 68 LEU HN R= 3.476 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.116 E(NOE)= 0.672 ========== spectrum 1 restraint 22 ========== set-i-atoms 7 LEU HN set-j-atoms 7 LEU HB2 R= 3.695 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.145 E(NOE)= 1.049 ========== spectrum 1 restraint 24 ========== set-i-atoms 11 THR HB set-j-atoms 12 ASN HN R= 3.080 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.180 E(NOE)= 1.614 ========== spectrum 1 restraint 49 ========== set-i-atoms 26 MET HB2 set-j-atoms 27 SER HN R= 4.031 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.141 E(NOE)= 0.993 ========== spectrum 1 restraint 57 ========== set-i-atoms 28 LEU HB2 set-j-atoms 29 ASN HN R= 3.658 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.108 E(NOE)= 0.588 ========== spectrum 1 restraint 70 ========== set-i-atoms 32 LYS HA set-j-atoms 35 LEU HB1 R= 3.800 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.130 E(NOE)= 0.840 ========== spectrum 1 restraint 91 ========== set-i-atoms 45 SER HN set-j-atoms 45 SER HB1 R= 3.425 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.155 E(NOE)= 1.194 ========== spectrum 1 restraint 118 ========== set-i-atoms 55 ASP HN set-j-atoms 55 ASP HA R= 2.886 NOE= 0.00 (- 0.00/+ 2.68) Delta= -0.206 E(NOE)= 2.113 ========== spectrum 1 restraint 166 ========== set-i-atoms 83 ASP HN set-j-atoms 83 ASP HB2 R= 3.481 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.211 E(NOE)= 2.235 ========== spectrum 1 restraint 178 ========== set-i-atoms 52 ASP HB2 set-j-atoms 53 GLY HN R= 3.442 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.202 E(NOE)= 2.035 ========== spectrum 1 restraint 216 ========== set-i-atoms 3 GLU HA set-j-atoms 3 GLU HG2 R= 3.512 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.182 E(NOE)= 1.661 ========== spectrum 1 restraint 309 ========== set-i-atoms 33 LYS HA set-j-atoms 33 LYS HD2 R= 4.421 NOE= 0.00 (- 0.00/+ 4.29) Delta= -0.131 E(NOE)= 0.861 ========== spectrum 1 restraint 420 ========== set-i-atoms 33 LYS HN set-j-atoms 33 LYS HD1 R= 5.498 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.118 E(NOE)= 0.698 ========== spectrum 1 restraint 424 ========== set-i-atoms 33 LYS HA set-j-atoms 33 LYS HD1 R= 4.430 NOE= 0.00 (- 0.00/+ 4.29) Delta= -0.140 E(NOE)= 0.980 ========== spectrum 1 restraint 688 ========== set-i-atoms 6 ASP HB2 set-j-atoms 7 LEU HN R= 4.174 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.134 E(NOE)= 0.893 ========== spectrum 1 restraint 795 ========== set-i-atoms 55 ASP HB2 set-j-atoms 56 GLN HN R= 4.112 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.162 E(NOE)= 1.315 ========== spectrum 1 restraint 799 ========== set-i-atoms 42 THR HB set-j-atoms 43 VAL HN R= 3.222 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.112 E(NOE)= 0.631 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.235 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.275 E(NOE)= 3.785 ========== spectrum 1 restraint 873 ========== set-i-atoms 50 LEU HN set-j-atoms 61 LEU HN R= 4.172 NOE= 0.00 (- 0.00/+ 4.01) Delta= -0.162 E(NOE)= 1.314 ========== spectrum 1 restraint 882 ========== set-i-atoms 67 SER HN set-j-atoms 69 LYS HN R= 4.650 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.140 E(NOE)= 0.987 ========== spectrum 1 restraint 1076 ========== set-i-atoms 60 GLU HN set-j-atoms 62 THR HG21 62 THR HG22 62 THR HG23 R= 6.685 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.155 E(NOE)= 1.197 ========== spectrum 1 restraint 1085 ========== set-i-atoms 10 THR HG21 10 THR HG22 10 THR HG23 set-j-atoms 12 ASN HN R= 6.678 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.148 E(NOE)= 1.095 ========== spectrum 1 restraint 1166 ========== set-i-atoms 49 GLN HA set-j-atoms 80 HIS HD2 R= 5.049 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.109 E(NOE)= 0.598 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 23 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 23 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 23.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.220971E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 114 overall scale = 200.0000 Number of dihedral angle restraints= 114 Number of violations greater than 5.000: 0 RMS deviation= 0.814 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.814366 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 3 C | 4 N ) 1.274 1.329 -0.055 0.745 250.000 ( 6 C | 7 N ) 1.270 1.329 -0.059 0.872 250.000 ( 11 N | 11 CA ) 1.405 1.458 -0.053 0.715 250.000 ( 10 C | 11 N ) 1.268 1.329 -0.061 0.927 250.000 ( 11 C | 12 N ) 1.254 1.329 -0.075 1.400 250.000 ( 32 C | 32 O ) 1.178 1.231 -0.053 0.700 250.000 ( 33 CA | 33 CB ) 1.477 1.530 -0.053 0.715 250.000 ( 49 N | 49 CA ) 1.396 1.458 -0.062 0.949 250.000 ( 52 C | 53 N ) 1.265 1.329 -0.064 1.021 250.000 ( 67 N | 67 CA ) 1.391 1.458 -0.067 1.106 250.000 ( 67 C | 68 N ) 1.272 1.329 -0.057 0.819 250.000 ( 75 C | 76 N ) 1.277 1.329 -0.052 0.664 250.000 ( 83 N | 83 CA ) 1.405 1.458 -0.053 0.704 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 13 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.192418E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 13.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 7 N | 7 CA | 7 HA ) 103.006 108.051 -5.045 0.388 50.000 ( 7 CA | 7 CB | 7 HB2 ) 102.710 109.283 -6.573 0.658 50.000 ( 11 HB | 11 CB | 11 OG1 ) 115.433 108.693 6.740 0.692 50.000 ( 26 N | 26 CA | 26 CB ) 105.034 110.476 -5.442 2.256 250.000 ( 26 CA | 26 CB | 26 HB2 ) 103.617 109.283 -5.666 0.489 50.000 ( 26 CA | 26 CB | 26 CG ) 120.574 114.059 6.515 3.233 250.000 ( 27 CB | 27 OG | 27 HG ) 101.599 109.497 -7.898 0.950 50.000 ( 33 CG | 33 CD | 33 HD1 ) 102.068 108.724 -6.656 0.675 50.000 ( 35 CA | 35 CB | 35 HB2 ) 103.650 109.283 -5.633 0.483 50.000 ( 42 HB | 42 CB | 42 OG1 ) 114.758 108.693 6.065 0.560 50.000 ( 45 HN | 45 N | 45 CA ) 113.124 119.237 -6.112 0.569 50.000 ( 52 N | 52 CA | 52 C ) 106.125 111.140 -5.015 1.915 250.000 ( 53 HN | 53 N | 53 CA ) 126.356 119.730 6.626 0.669 50.000 ( 52 C | 53 N | 53 HN ) 113.156 119.249 -6.093 0.565 50.000 ( 60 HN | 60 N | 60 CA ) 113.502 119.237 -5.734 0.501 50.000 ( 61 HA | 61 CA | 61 C ) 102.212 108.991 -6.780 0.700 50.000 ( 62 HN | 62 N | 62 CA ) 126.098 119.237 6.862 0.717 50.000 ( 62 N | 62 CA | 62 HA ) 101.376 108.051 -6.675 0.679 50.000 ( 62 HA | 62 CA | 62 C ) 102.050 108.991 -6.941 0.734 50.000 ( 62 CA | 62 CB | 62 CG2 ) 116.665 110.488 6.177 2.905 250.000 ( 62 CB | 62 CA | 62 C ) 117.275 109.075 8.199 5.120 250.000 ( 62 CB | 62 OG1 | 62 HG1 ) 103.329 109.500 -6.171 0.580 50.000 ( 61 C | 62 N | 62 HN ) 111.053 119.249 -8.196 1.023 50.000 ( 67 HN | 67 N | 67 CA ) 113.747 119.237 -5.490 0.459 50.000 ( 66 C | 67 N | 67 HN ) 125.168 119.249 5.919 0.534 50.000 ( 78 HH11| 78 NH1 | 78 HH12) 114.451 120.002 -5.551 0.469 50.000 ( 80 CD2 | 80 NE2 | 80 HE2 ) 119.890 125.505 -5.616 0.480 50.000 ( 83 HN | 83 N | 83 CA ) 113.526 119.237 -5.711 0.497 50.000 ( 82 C | 83 N | 83 HN ) 125.086 119.249 5.837 0.519 50.000 ( 89 HA | 89 CA | 89 C ) 103.572 108.991 -5.420 0.447 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 30 RMS deviation= 1.250 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.25004 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 30.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) 169.182 180.000 10.818 3.565 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) 174.828 180.000 5.172 0.815 100.000 0 ( 26 CA | 26 C | 27 N | 27 CA ) -174.136 180.000 -5.864 1.048 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 174.666 180.000 5.334 0.867 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 174.284 180.000 5.716 0.995 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -167.645 180.000 -12.355 4.650 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) -174.703 180.000 -5.297 0.855 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 174.322 180.000 5.678 0.982 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -172.510 180.000 -7.490 1.709 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) 174.125 180.000 5.875 1.052 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 173.506 180.000 6.494 1.285 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 172.781 180.000 7.219 1.587 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 171.886 180.000 8.114 2.006 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.377 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.37734 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real) X-PLOR> X-PLOR> if ($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: 1385 atoms have been selected out of 4025 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 4025 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 7752 exclusions, 3543 interactions(1-4) and 4209 GB exclusions NBONDS: found 146509 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3407.421 grad(E)=2.944 E(BOND)=56.353 E(ANGL)=182.854 | | E(DIHE)=397.582 E(IMPR)=52.210 E(VDW )=-346.472 E(ELEC)=-3796.838 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=42.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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: 1385 atoms have been selected out of 4025 ASSFIL: file /u/lytle/celegans5073/9valid/c192/refined_input/refined_9.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= 4025 current= 0 HEAP: maximum use= 2263611 current use= 822672 X-PLOR: total CPU time= 745.1800 s X-PLOR: entry time at 18:09:03 3-Mar-04 X-PLOR: exit time at 18:21:29 3-Mar-04