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 18:09:44 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_17.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_17.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_17.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_17.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_17" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 358.316 COOR>REMARK E-NOE_restraints: 33.1305 COOR>REMARK E-CDIH_restraints: 2.97439 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.955938E-02 COOR>REMARK RMS-CDIH_restraints: 0.654416 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 22 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 18:01:54 created by user: COOR>ATOM 1 HA MET 1 1.373 0.010 -2.067 1.00 0.00 COOR>ATOM 2 CB MET 1 2.948 1.253 -1.316 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 20:03:36 $ X-PLOR>!$RCSfile: waterrefine17.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 19.732000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -12.323000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.082000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -42.430000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 14.542000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -19.798000 X-PLOR>evaluate ($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= 1436(MAXA= 36000) NBOND= 1426(MAXB= 36000) NTHETA= 2543(MAXT= 36000) NGRP= 109(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= 2084(MAXA= 36000) NBOND= 1858(MAXB= 36000) NTHETA= 2759(MAXT= 36000) NGRP= 325(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= 1529(MAXA= 36000) NBOND= 1488(MAXB= 36000) NTHETA= 2574(MAXT= 36000) NGRP= 140(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= 2177(MAXA= 36000) NBOND= 1920(MAXB= 36000) NTHETA= 2790(MAXT= 36000) NGRP= 356(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= 1541(MAXA= 36000) NBOND= 1496(MAXB= 36000) NTHETA= 2578(MAXT= 36000) NGRP= 144(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= 2189(MAXA= 36000) NBOND= 1928(MAXB= 36000) NTHETA= 2794(MAXT= 36000) NGRP= 360(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= 1676(MAXA= 36000) NBOND= 1586(MAXB= 36000) NTHETA= 2623(MAXT= 36000) NGRP= 189(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= 2324(MAXA= 36000) NBOND= 2018(MAXB= 36000) NTHETA= 2839(MAXT= 36000) NGRP= 405(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= 1859(MAXA= 36000) NBOND= 1708(MAXB= 36000) NTHETA= 2684(MAXT= 36000) NGRP= 250(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= 2507(MAXA= 36000) NBOND= 2140(MAXB= 36000) NTHETA= 2900(MAXT= 36000) NGRP= 466(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= 2009(MAXA= 36000) NBOND= 1808(MAXB= 36000) NTHETA= 2734(MAXT= 36000) NGRP= 300(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= 2657(MAXA= 36000) NBOND= 2240(MAXB= 36000) NTHETA= 2950(MAXT= 36000) NGRP= 516(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= 2180(MAXA= 36000) NBOND= 1922(MAXB= 36000) NTHETA= 2791(MAXT= 36000) NGRP= 357(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2210(MAXA= 36000) NBOND= 1942(MAXB= 36000) NTHETA= 2801(MAXT= 36000) NGRP= 367(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2210(MAXA= 36000) NBOND= 1942(MAXB= 36000) NTHETA= 2801(MAXT= 36000) NGRP= 367(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2210(MAXA= 36000) NBOND= 1942(MAXB= 36000) NTHETA= 2801(MAXT= 36000) NGRP= 367(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2210(MAXA= 36000) NBOND= 1942(MAXB= 36000) NTHETA= 2801(MAXT= 36000) NGRP= 367(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2369(MAXA= 36000) NBOND= 2048(MAXB= 36000) NTHETA= 2854(MAXT= 36000) NGRP= 420(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= 3017(MAXA= 36000) NBOND= 2480(MAXB= 36000) NTHETA= 3070(MAXT= 36000) NGRP= 636(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= 2603(MAXA= 36000) NBOND= 2204(MAXB= 36000) NTHETA= 2932(MAXT= 36000) NGRP= 498(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= 3251(MAXA= 36000) NBOND= 2636(MAXB= 36000) NTHETA= 3148(MAXT= 36000) NGRP= 714(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= 2672(MAXA= 36000) NBOND= 2250(MAXB= 36000) NTHETA= 2955(MAXT= 36000) NGRP= 521(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= 3320(MAXA= 36000) NBOND= 2682(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 737(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= 2888(MAXA= 36000) NBOND= 2394(MAXB= 36000) NTHETA= 3027(MAXT= 36000) NGRP= 593(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= 3536(MAXA= 36000) NBOND= 2826(MAXB= 36000) NTHETA= 3243(MAXT= 36000) NGRP= 809(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= 2939(MAXA= 36000) NBOND= 2428(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 610(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= 3587(MAXA= 36000) NBOND= 2860(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 826(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= 3146(MAXA= 36000) NBOND= 2566(MAXB= 36000) NTHETA= 3113(MAXT= 36000) NGRP= 679(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= 3794(MAXA= 36000) NBOND= 2998(MAXB= 36000) NTHETA= 3329(MAXT= 36000) NGRP= 895(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= 3248(MAXA= 36000) NBOND= 2634(MAXB= 36000) NTHETA= 3147(MAXT= 36000) NGRP= 713(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3488(MAXA= 36000) NBOND= 2794(MAXB= 36000) NTHETA= 3227(MAXT= 36000) NGRP= 793(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= 4136(MAXA= 36000) NBOND= 3226(MAXB= 36000) NTHETA= 3443(MAXT= 36000) NGRP= 1009(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= 3584(MAXA= 36000) NBOND= 2858(MAXB= 36000) NTHETA= 3259(MAXT= 36000) NGRP= 825(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= 4232(MAXA= 36000) NBOND= 3290(MAXB= 36000) NTHETA= 3475(MAXT= 36000) NGRP= 1041(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= 3587(MAXA= 36000) NBOND= 2860(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 826(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= 4235(MAXA= 36000) NBOND= 3292(MAXB= 36000) NTHETA= 3476(MAXT= 36000) NGRP= 1042(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= 3698(MAXA= 36000) NBOND= 2934(MAXB= 36000) NTHETA= 3297(MAXT= 36000) NGRP= 863(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= 4346(MAXA= 36000) NBOND= 3366(MAXB= 36000) NTHETA= 3513(MAXT= 36000) NGRP= 1079(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= 3698(MAXA= 36000) NBOND= 2934(MAXB= 36000) NTHETA= 3297(MAXT= 36000) NGRP= 863(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= 4346(MAXA= 36000) NBOND= 3366(MAXB= 36000) NTHETA= 3513(MAXT= 36000) NGRP= 1079(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= 3704(MAXA= 36000) NBOND= 2938(MAXB= 36000) NTHETA= 3299(MAXT= 36000) NGRP= 865(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= 4352(MAXA= 36000) NBOND= 3370(MAXB= 36000) NTHETA= 3515(MAXT= 36000) NGRP= 1081(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= 3791(MAXA= 36000) NBOND= 2996(MAXB= 36000) NTHETA= 3328(MAXT= 36000) NGRP= 894(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= 4439(MAXA= 36000) NBOND= 3428(MAXB= 36000) NTHETA= 3544(MAXT= 36000) NGRP= 1110(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= 3794(MAXA= 36000) NBOND= 2998(MAXB= 36000) NTHETA= 3329(MAXT= 36000) NGRP= 895(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= 4442(MAXA= 36000) NBOND= 3430(MAXB= 36000) NTHETA= 3545(MAXT= 36000) NGRP= 1111(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= 3818(MAXA= 36000) NBOND= 3014(MAXB= 36000) NTHETA= 3337(MAXT= 36000) NGRP= 903(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= 4466(MAXA= 36000) NBOND= 3446(MAXB= 36000) NTHETA= 3553(MAXT= 36000) NGRP= 1119(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= 4004(MAXA= 36000) NBOND= 3138(MAXB= 36000) NTHETA= 3399(MAXT= 36000) NGRP= 965(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= 4652(MAXA= 36000) NBOND= 3570(MAXB= 36000) NTHETA= 3615(MAXT= 36000) NGRP= 1181(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= 4013(MAXA= 36000) NBOND= 3144(MAXB= 36000) NTHETA= 3402(MAXT= 36000) NGRP= 968(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= 4661(MAXA= 36000) NBOND= 3576(MAXB= 36000) NTHETA= 3618(MAXT= 36000) NGRP= 1184(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= 4013(MAXA= 36000) NBOND= 3144(MAXB= 36000) NTHETA= 3402(MAXT= 36000) NGRP= 968(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= 4661(MAXA= 36000) NBOND= 3576(MAXB= 36000) NTHETA= 3618(MAXT= 36000) NGRP= 1184(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= 4076(MAXA= 36000) NBOND= 3186(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 989(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= 4724(MAXA= 36000) NBOND= 3618(MAXB= 36000) NTHETA= 3639(MAXT= 36000) NGRP= 1205(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= 4076(MAXA= 36000) NBOND= 3186(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 989(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= 4724(MAXA= 36000) NBOND= 3618(MAXB= 36000) NTHETA= 3639(MAXT= 36000) NGRP= 1205(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= 4076(MAXA= 36000) NBOND= 3186(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 989(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= 4724(MAXA= 36000) NBOND= 3618(MAXB= 36000) NTHETA= 3639(MAXT= 36000) NGRP= 1205(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= 4076(MAXA= 36000) NBOND= 3186(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 989(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= 4724(MAXA= 36000) NBOND= 3618(MAXB= 36000) NTHETA= 3639(MAXT= 36000) NGRP= 1205(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= 4076(MAXA= 36000) NBOND= 3186(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 989(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= 4076(MAXA= 36000) NBOND= 3186(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 989(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 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 6 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 2 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -81 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 3 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 126 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 3 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -117 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 142 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -111 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -92 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 142 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -129 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 133 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -111 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -131 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 155 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -105 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 125 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 141 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -96 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 151 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -109 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 150 35 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4076 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 4076 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -74 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -32 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -40 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -36 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -73 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -98 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -3 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -74 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -30 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -79 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -23 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -120 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 133 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -112 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -128 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 150 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -123 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -110 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 146 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -70 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 131 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -94 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -31 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -112 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 93 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -105 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 165 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -29 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -89 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 3 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 86 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 1 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -90 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -122 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 138 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -112 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 132 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -133 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 148 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -92 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -78 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -9 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -98 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4076 force-constant= 1 -82 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4076 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4076 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2691 atoms have been selected out of 4076 SELRPN: 2691 atoms have been selected out of 4076 SELRPN: 2691 atoms have been selected out of 4076 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4076 SELRPN: 1385 atoms have been selected out of 4076 SELRPN: 1385 atoms have been selected out of 4076 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 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 4076 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 8073 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10443 exclusions, 3543 interactions(1-4) and 6900 GB exclusions NBONDS: found 403432 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7243.224 grad(E)=24.873 E(BOND)=621.891 E(ANGL)=166.489 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=979.636 E(ELEC)=-9667.240 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7328.585 grad(E)=24.070 E(BOND)=627.967 E(ANGL)=175.091 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=971.530 E(ELEC)=-9759.173 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7414.650 grad(E)=23.970 E(BOND)=693.565 E(ANGL)=266.655 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=952.726 E(ELEC)=-9983.595 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7543.407 grad(E)=23.460 E(BOND)=790.995 E(ANGL)=207.523 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=937.116 E(ELEC)=-10135.041 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7597.249 grad(E)=23.605 E(BOND)=967.462 E(ANGL)=172.953 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=920.593 E(ELEC)=-10314.257 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-7772.921 grad(E)=23.435 E(BOND)=999.420 E(ANGL)=175.015 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=926.675 E(ELEC)=-10530.030 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-7885.842 grad(E)=24.243 E(BOND)=1233.190 E(ANGL)=191.212 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=949.510 E(ELEC)=-10915.754 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8175.473 grad(E)=25.457 E(BOND)=1119.132 E(ANGL)=235.732 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1000.680 E(ELEC)=-11187.016 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8175.473 grad(E)=25.452 E(BOND)=1119.138 E(ANGL)=235.526 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1000.601 E(ELEC)=-11186.739 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8473.404 grad(E)=24.674 E(BOND)=1113.407 E(ANGL)=234.985 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1055.634 E(ELEC)=-11533.430 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-8475.977 grad(E)=24.428 E(BOND)=1105.085 E(ANGL)=218.915 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1049.121 E(ELEC)=-11505.098 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-8601.440 grad(E)=23.745 E(BOND)=920.080 E(ANGL)=203.711 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1039.682 E(ELEC)=-11420.913 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-8605.475 grad(E)=23.492 E(BOND)=939.804 E(ANGL)=191.476 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1040.844 E(ELEC)=-11433.599 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-8661.263 grad(E)=23.260 E(BOND)=868.362 E(ANGL)=176.152 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1038.814 E(ELEC)=-11400.592 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-8674.302 grad(E)=23.417 E(BOND)=829.019 E(ANGL)=178.243 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1037.606 E(ELEC)=-11375.169 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-8718.922 grad(E)=23.532 E(BOND)=779.240 E(ANGL)=237.527 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1028.479 E(ELEC)=-11420.167 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-8721.050 grad(E)=23.376 E(BOND)=786.210 E(ANGL)=219.076 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1029.914 E(ELEC)=-11412.250 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-8786.830 grad(E)=23.308 E(BOND)=751.850 E(ANGL)=216.156 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1025.758 E(ELEC)=-11436.594 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-8852.115 grad(E)=23.720 E(BOND)=746.172 E(ANGL)=215.884 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1023.367 E(ELEC)=-11493.538 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 403650 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9009.832 grad(E)=23.850 E(BOND)=835.071 E(ANGL)=193.323 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1000.506 E(ELEC)=-11694.731 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-9016.165 grad(E)=24.144 E(BOND)=870.902 E(ANGL)=203.471 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=997.831 E(ELEC)=-11744.369 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-9078.622 grad(E)=23.993 E(BOND)=1159.330 E(ANGL)=212.102 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=968.996 E(ELEC)=-12075.050 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-9117.829 grad(E)=23.296 E(BOND)=1018.711 E(ANGL)=178.812 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=977.435 E(ELEC)=-11948.787 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9151.264 grad(E)=23.206 E(BOND)=972.486 E(ANGL)=176.910 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=974.453 E(ELEC)=-11931.113 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-9175.584 grad(E)=23.398 E(BOND)=916.049 E(ANGL)=181.846 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=969.702 E(ELEC)=-11899.181 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-9215.886 grad(E)=23.656 E(BOND)=867.159 E(ANGL)=212.837 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=973.918 E(ELEC)=-11925.800 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-9220.588 grad(E)=23.392 E(BOND)=875.554 E(ANGL)=194.784 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=972.450 E(ELEC)=-11919.376 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-9269.182 grad(E)=23.429 E(BOND)=859.134 E(ANGL)=207.929 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=986.394 E(ELEC)=-11978.639 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-9274.601 grad(E)=23.592 E(BOND)=861.796 E(ANGL)=219.931 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=995.342 E(ELEC)=-12007.669 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-9318.555 grad(E)=23.326 E(BOND)=836.524 E(ANGL)=187.381 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1007.095 E(ELEC)=-12005.556 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-9319.633 grad(E)=23.246 E(BOND)=838.653 E(ANGL)=186.190 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1005.357 E(ELEC)=-12005.833 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9348.124 grad(E)=23.192 E(BOND)=839.819 E(ANGL)=182.205 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1008.091 E(ELEC)=-12034.238 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0015 ----------------------- | Etotal =-9404.485 grad(E)=23.601 E(BOND)=886.530 E(ANGL)=197.651 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1027.055 E(ELEC)=-12171.721 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-9457.194 grad(E)=23.804 E(BOND)=1023.363 E(ANGL)=213.837 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1048.839 E(ELEC)=-12399.233 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-9467.623 grad(E)=23.428 E(BOND)=972.602 E(ANGL)=195.653 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1040.593 E(ELEC)=-12332.470 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-9540.838 grad(E)=23.246 E(BOND)=919.709 E(ANGL)=184.520 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1053.735 E(ELEC)=-12354.802 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404029 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-9578.956 grad(E)=23.411 E(BOND)=889.159 E(ANGL)=183.355 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1075.887 E(ELEC)=-12383.358 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0010 ----------------------- | Etotal =-9530.229 grad(E)=25.119 E(BOND)=906.186 E(ANGL)=324.896 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1108.816 E(ELEC)=-12526.127 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-9627.854 grad(E)=23.311 E(BOND)=875.278 E(ANGL)=199.366 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1087.734 E(ELEC)=-12446.232 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-9665.801 grad(E)=23.177 E(BOND)=849.571 E(ANGL)=198.763 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1094.289 E(ELEC)=-12464.425 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4076 X-PLOR> vector do (refx=x) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (refy=y) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (refz=z) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1592 atoms have been selected out of 4076 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4076 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4076 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4076 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4076 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4076 SELRPN: 0 atoms have been selected out of 4076 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12228 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10443 exclusions, 3543 interactions(1-4) and 6900 GB exclusions NBONDS: found 404062 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 =-9665.801 grad(E)=23.177 E(BOND)=849.571 E(ANGL)=198.763 | | E(DIHE)=619.604 E(IMPR)=0.291 E(VDW )=1094.289 E(ELEC)=-12464.425 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9673.518 grad(E)=22.678 E(BOND)=831.039 E(ANGL)=197.765 | | E(DIHE)=619.561 E(IMPR)=15.510 E(VDW )=1090.957 E(ELEC)=-12464.373 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=33.077 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-9858.833 grad(E)=18.715 E(BOND)=680.351 E(ANGL)=189.264 | | E(DIHE)=619.173 E(IMPR)=15.929 E(VDW )=1065.013 E(ELEC)=-12463.911 | | E(HARM)=0.043 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=32.595 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-10284.923 grad(E)=8.449 E(BOND)=357.590 E(ANGL)=160.733 | | E(DIHE)=617.279 E(IMPR)=18.443 E(VDW )=989.399 E(ELEC)=-12461.753 | | E(HARM)=1.185 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=30.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-10412.886 grad(E)=5.469 E(BOND)=286.879 E(ANGL)=161.215 | | E(DIHE)=616.565 E(IMPR)=14.977 E(VDW )=952.955 E(ELEC)=-12476.584 | | E(HARM)=1.454 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=28.096 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-10462.977 grad(E)=7.291 E(BOND)=289.203 E(ANGL)=169.353 | | E(DIHE)=615.759 E(IMPR)=11.525 E(VDW )=915.181 E(ELEC)=-12493.350 | | E(HARM)=2.282 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=25.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-10605.678 grad(E)=6.233 E(BOND)=289.909 E(ANGL)=151.171 | | E(DIHE)=613.865 E(IMPR)=13.962 E(VDW )=846.785 E(ELEC)=-12547.995 | | E(HARM)=4.420 E(CDIH)=1.602 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-10591.290 grad(E)=7.868 E(BOND)=322.398 E(ANGL)=152.835 | | E(DIHE)=613.103 E(IMPR)=43.160 E(VDW )=821.538 E(ELEC)=-12570.869 | | E(HARM)=5.907 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=18.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10610.607 grad(E)=6.463 E(BOND)=294.897 E(ANGL)=151.060 | | E(DIHE)=613.711 E(IMPR)=14.181 E(VDW )=841.571 E(ELEC)=-12552.585 | | E(HARM)=4.690 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=20.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-10590.507 grad(E)=7.164 E(BOND)=307.126 E(ANGL)=151.504 | | E(DIHE)=613.405 E(IMPR)=41.282 E(VDW )=831.405 E(ELEC)=-12561.731 | | E(HARM)=5.271 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=19.486 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10611.290 grad(E)=6.503 E(BOND)=295.761 E(ANGL)=151.063 | | E(DIHE)=613.686 E(IMPR)=14.216 E(VDW )=840.748 E(ELEC)=-12553.315 | | E(HARM)=4.734 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=20.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10588.752 grad(E)=6.876 E(BOND)=301.122 E(ANGL)=151.190 | | E(DIHE)=613.545 E(IMPR)=40.356 E(VDW )=836.044 E(ELEC)=-12557.524 | | E(HARM)=4.997 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=19.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10611.433 grad(E)=6.512 E(BOND)=295.949 E(ANGL)=151.064 | | E(DIHE)=613.681 E(IMPR)=14.224 E(VDW )=840.572 E(ELEC)=-12553.471 | | E(HARM)=4.744 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=20.151 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-10587.594 grad(E)=6.748 E(BOND)=298.461 E(ANGL)=151.105 | | E(DIHE)=613.613 E(IMPR)=39.894 E(VDW )=838.301 E(ELEC)=-12555.498 | | E(HARM)=4.869 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=19.986 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-10611.466 grad(E)=6.514 E(BOND)=295.993 E(ANGL)=151.065 | | E(DIHE)=613.680 E(IMPR)=14.226 E(VDW )=840.531 E(ELEC)=-12553.508 | | E(HARM)=4.746 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=20.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-10586.952 grad(E)=6.687 E(BOND)=297.209 E(ANGL)=151.080 | | E(DIHE)=613.646 E(IMPR)=39.664 E(VDW )=839.414 E(ELEC)=-12554.503 | | E(HARM)=4.807 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=20.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10611.474 grad(E)=6.514 E(BOND)=296.004 E(ANGL)=151.065 | | E(DIHE)=613.679 E(IMPR)=14.226 E(VDW )=840.521 E(ELEC)=-12553.517 | | E(HARM)=4.747 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=20.147 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-10611.914 grad(E)=6.542 E(BOND)=296.602 E(ANGL)=151.071 | | E(DIHE)=613.663 E(IMPR)=14.250 E(VDW )=839.967 E(ELEC)=-12554.010 | | E(HARM)=4.777 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=20.107 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-10612.130 grad(E)=6.557 E(BOND)=296.904 E(ANGL)=151.075 | | E(DIHE)=613.655 E(IMPR)=14.262 E(VDW )=839.691 E(ELEC)=-12554.256 | | E(HARM)=4.792 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=20.087 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-10612.236 grad(E)=6.564 E(BOND)=297.056 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.268 E(VDW )=839.552 E(ELEC)=-12554.380 | | E(HARM)=4.799 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.077 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10586.910 grad(E)=6.683 E(BOND)=297.133 E(ANGL)=151.078 | | E(DIHE)=613.648 E(IMPR)=39.650 E(VDW )=839.483 E(ELEC)=-12554.441 | | E(HARM)=4.803 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=20.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-10612.236 grad(E)=6.564 E(BOND)=297.056 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.268 E(VDW )=839.552 E(ELEC)=-12554.380 | | E(HARM)=4.799 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.077 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-10586.890 grad(E)=6.681 E(BOND)=297.094 E(ANGL)=151.078 | | E(DIHE)=613.649 E(IMPR)=39.643 E(VDW )=839.518 E(ELEC)=-12554.410 | | E(HARM)=4.801 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-10612.236 grad(E)=6.564 E(BOND)=297.056 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.268 E(VDW )=839.552 E(ELEC)=-12554.380 | | E(HARM)=4.799 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.077 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-10612.250 grad(E)=6.565 E(BOND)=297.075 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.535 E(ELEC)=-12554.395 | | E(HARM)=4.800 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-10586.884 grad(E)=6.681 E(BOND)=297.085 E(ANGL)=151.078 | | E(DIHE)=613.650 E(IMPR)=39.641 E(VDW )=839.526 E(ELEC)=-12554.403 | | E(HARM)=4.801 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-10612.250 grad(E)=6.565 E(BOND)=297.075 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.535 E(ELEC)=-12554.395 | | E(HARM)=4.800 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-10586.881 grad(E)=6.680 E(BOND)=297.078 E(ANGL)=151.078 | | E(DIHE)=613.650 E(IMPR)=39.640 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=4.801 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-10612.250 grad(E)=6.565 E(BOND)=297.075 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.535 E(ELEC)=-12554.395 | | E(HARM)=4.800 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-10612.251 grad(E)=6.565 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.534 E(ELEC)=-12554.396 | | E(HARM)=4.800 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10612.251 grad(E)=6.565 E(BOND)=297.077 E(ANGL)=151.078 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=4.800 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-10586.880 grad(E)=6.680 E(BOND)=297.078 E(ANGL)=151.078 | | E(DIHE)=613.650 E(IMPR)=39.640 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=4.800 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-10612.251 grad(E)=6.565 E(BOND)=297.077 E(ANGL)=151.078 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=4.800 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-10612.251 grad(E)=6.565 E(BOND)=297.077 E(ANGL)=151.078 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=4.800 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-10586.880 grad(E)=6.680 E(BOND)=297.077 E(ANGL)=151.078 | | E(DIHE)=613.650 E(IMPR)=39.640 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=4.800 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-10612.251 grad(E)=6.565 E(BOND)=297.077 E(ANGL)=151.078 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=4.800 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-10586.880 grad(E)=6.680 E(BOND)=297.077 E(ANGL)=151.078 | | E(DIHE)=613.650 E(IMPR)=39.640 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=4.800 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-10612.251 grad(E)=6.565 E(BOND)=297.077 E(ANGL)=151.078 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=4.800 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-10612.251 grad(E)=6.565 E(BOND)=297.077 E(ANGL)=151.078 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=4.800 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-10612.251 grad(E)=6.565 E(BOND)=297.077 E(ANGL)=151.078 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=4.800 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12228 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.078 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10601.079 grad(E)=6.268 E(BOND)=290.869 E(ANGL)=149.600 | | E(DIHE)=613.571 E(IMPR)=40.031 E(VDW )=837.838 E(ELEC)=-12554.648 | | E(HARM)=0.001 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=20.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10592.625 grad(E)=6.662 E(BOND)=296.446 E(ANGL)=150.932 | | E(DIHE)=613.642 E(IMPR)=39.678 E(VDW )=839.368 E(ELEC)=-12554.421 | | E(HARM)=0.000 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=20.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-10591.690 grad(E)=6.705 E(BOND)=297.071 E(ANGL)=151.076 | | E(DIHE)=613.650 E(IMPR)=39.640 E(VDW )=839.532 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.078 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-10591.685 grad(E)=6.705 E(BOND)=297.074 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=39.640 E(VDW )=839.532 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.078 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-10591.681 grad(E)=6.705 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=39.640 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.078 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.078 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10591.681 grad(E)=6.705 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=39.640 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-10591.681 grad(E)=6.705 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=39.640 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-10591.681 grad(E)=6.705 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=39.640 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4076 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4076 atoms have been selected out of 4076 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1592 atoms have been selected out of 4076 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76215 -22.84558 -3.04790 velocity [A/ps] : -0.01227 0.00418 -0.00611 ang. mom. [amu A/ps] : 52152.77167-130761.27165 -99740.84418 kin. ener. [Kcal/mol] : 0.05005 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76215 -22.84558 -3.04790 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)=-9426.533 E(kin)=1190.519 temperature=97.988 | | Etotal =-10617.052 grad(E)=6.592 E(BOND)=297.077 E(ANGL)=151.077 | | E(DIHE)=613.650 E(IMPR)=14.269 E(VDW )=839.533 E(ELEC)=-12554.397 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=20.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9093.818 E(kin)=1182.575 temperature=97.334 | | Etotal =-10276.393 grad(E)=13.716 E(BOND)=550.372 E(ANGL)=430.814 | | E(DIHE)=597.532 E(IMPR)=61.635 E(VDW )=619.829 E(ELEC)=-13119.658 | | E(HARM)=560.060 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=19.502 | | 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)=-9096.456 E(kin)=1174.606 temperature=96.678 | | Etotal =-10271.063 grad(E)=12.795 E(BOND)=475.023 E(ANGL)=343.562 | | E(DIHE)=601.689 E(IMPR)=62.220 E(VDW )=635.713 E(ELEC)=-12881.746 | | E(HARM)=472.868 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=16.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.701 E(kin)=102.539 temperature=8.440 | | Etotal =86.549 grad(E)=1.645 E(BOND)=46.279 E(ANGL)=58.052 | | E(DIHE)=4.670 E(IMPR)=8.765 E(VDW )=81.044 E(ELEC)=166.490 | | E(HARM)=227.050 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=2.509 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 404653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9279.743 E(kin)=1241.856 temperature=102.213 | | Etotal =-10521.599 grad(E)=13.270 E(BOND)=449.847 E(ANGL)=422.289 | | E(DIHE)=590.407 E(IMPR)=74.747 E(VDW )=653.092 E(ELEC)=-13334.758 | | E(HARM)=600.431 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=18.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9171.005 E(kin)=1247.642 temperature=102.689 | | Etotal =-10418.648 grad(E)=12.637 E(BOND)=475.321 E(ANGL)=410.075 | | E(DIHE)=592.306 E(IMPR)=72.253 E(VDW )=619.961 E(ELEC)=-13245.364 | | E(HARM)=629.231 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=23.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.249 E(kin)=56.606 temperature=4.659 | | Etotal =82.355 grad(E)=1.111 E(BOND)=41.293 E(ANGL)=32.405 | | E(DIHE)=1.905 E(IMPR)=2.929 E(VDW )=16.749 E(ELEC)=60.779 | | E(HARM)=33.066 E(CDIH)=0.793 E(NCS )=0.000 E(NOE )=3.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9133.731 E(kin)=1211.124 temperature=99.684 | | Etotal =-10344.855 grad(E)=12.716 E(BOND)=475.172 E(ANGL)=376.819 | | E(DIHE)=596.998 E(IMPR)=67.237 E(VDW )=627.837 E(ELEC)=-13063.555 | | E(HARM)=551.050 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=20.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=90.762 E(kin)=90.514 temperature=7.450 | | Etotal =112.169 grad(E)=1.406 E(BOND)=43.857 E(ANGL)=57.585 | | E(DIHE)=5.893 E(IMPR)=8.238 E(VDW )=59.045 E(ELEC)=220.819 | | E(HARM)=180.097 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=4.398 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 404677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9320.645 E(kin)=1256.599 temperature=103.426 | | Etotal =-10577.243 grad(E)=11.504 E(BOND)=432.986 E(ANGL)=337.864 | | E(DIHE)=607.011 E(IMPR)=65.306 E(VDW )=621.539 E(ELEC)=-13200.060 | | E(HARM)=540.895 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=14.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9325.221 E(kin)=1221.756 temperature=100.559 | | Etotal =-10546.976 grad(E)=12.183 E(BOND)=457.046 E(ANGL)=369.815 | | E(DIHE)=597.548 E(IMPR)=72.988 E(VDW )=636.719 E(ELEC)=-13229.187 | | E(HARM)=527.280 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=18.042 | | 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)=16.874 E(kin)=49.846 temperature=4.103 | | Etotal =47.387 grad(E)=1.018 E(BOND)=36.752 E(ANGL)=23.280 | | E(DIHE)=4.137 E(IMPR)=4.191 E(VDW )=13.559 E(ELEC)=43.162 | | E(HARM)=28.805 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=2.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9197.561 E(kin)=1214.668 temperature=99.975 | | Etotal =-10412.229 grad(E)=12.538 E(BOND)=469.130 E(ANGL)=374.484 | | E(DIHE)=597.181 E(IMPR)=69.154 E(VDW )=630.797 E(ELEC)=-13118.766 | | E(HARM)=543.126 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=19.497 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.198 E(kin)=79.468 temperature=6.541 | | Etotal =134.962 grad(E)=1.314 E(BOND)=42.492 E(ANGL)=49.013 | | E(DIHE)=5.378 E(IMPR)=7.645 E(VDW )=49.021 E(ELEC)=198.052 | | E(HARM)=148.410 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=3.984 | | 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 404488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9408.954 E(kin)=1183.332 temperature=97.396 | | Etotal =-10592.286 grad(E)=12.433 E(BOND)=473.819 E(ANGL)=372.263 | | E(DIHE)=606.966 E(IMPR)=65.070 E(VDW )=631.531 E(ELEC)=-13285.253 | | E(HARM)=517.565 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=22.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9354.420 E(kin)=1228.853 temperature=101.143 | | Etotal =-10583.273 grad(E)=12.149 E(BOND)=447.926 E(ANGL)=358.415 | | E(DIHE)=605.881 E(IMPR)=64.723 E(VDW )=615.755 E(ELEC)=-13223.449 | | E(HARM)=525.343 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=19.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.946 E(kin)=35.883 temperature=2.953 | | Etotal =43.828 grad(E)=0.620 E(BOND)=30.773 E(ANGL)=15.664 | | E(DIHE)=2.061 E(IMPR)=2.200 E(VDW )=6.155 E(ELEC)=29.411 | | E(HARM)=18.401 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=3.065 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9236.776 E(kin)=1218.214 temperature=100.267 | | Etotal =-10454.990 grad(E)=12.441 E(BOND)=463.829 E(ANGL)=370.467 | | E(DIHE)=599.356 E(IMPR)=68.046 E(VDW )=627.037 E(ELEC)=-13144.936 | | E(HARM)=538.681 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=19.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.712 E(kin)=71.386 temperature=5.876 | | Etotal =140.096 grad(E)=1.191 E(BOND)=40.929 E(ANGL)=43.720 | | E(DIHE)=6.079 E(IMPR)=6.981 E(VDW )=43.060 E(ELEC)=178.015 | | E(HARM)=129.085 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=3.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76262 -22.84330 -3.04429 velocity [A/ps] : -0.01248 0.01892 -0.01382 ang. mom. [amu A/ps] : 19565.39401 -57615.24369 81714.36138 kin. ener. [Kcal/mol] : 0.17163 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: 4076 atoms have been selected out of 4076 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4076 atoms have been selected out of 4076 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1592 atoms have been selected out of 4076 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76262 -22.84330 -3.04429 velocity [A/ps] : -0.02319 0.04158 0.01428 ang. mom. [amu A/ps] : 55257.46786 82923.09478 -40934.81696 kin. ener. [Kcal/mol] : 0.60177 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76262 -22.84330 -3.04429 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)=-8632.955 E(kin)=2476.896 temperature=203.865 | | Etotal =-11109.851 grad(E)=12.341 E(BOND)=473.819 E(ANGL)=372.263 | | E(DIHE)=606.966 E(IMPR)=65.070 E(VDW )=631.531 E(ELEC)=-13285.253 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=22.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7107.743 E(kin)=2288.508 temperature=188.359 | | Etotal =-9396.251 grad(E)=22.695 E(BOND)=960.260 E(ANGL)=761.529 | | E(DIHE)=598.981 E(IMPR)=76.473 E(VDW )=520.795 E(ELEC)=-13177.354 | | E(HARM)=838.525 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=20.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7708.514 E(kin)=2182.005 temperature=179.594 | | Etotal =-9890.519 grad(E)=20.318 E(BOND)=810.514 E(ANGL)=625.077 | | E(DIHE)=602.121 E(IMPR)=74.162 E(VDW )=583.019 E(ELEC)=-13288.764 | | E(HARM)=678.133 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=21.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=492.902 E(kin)=157.375 temperature=12.953 | | Etotal =417.507 grad(E)=2.159 E(BOND)=90.714 E(ANGL)=89.014 | | E(DIHE)=2.704 E(IMPR)=2.746 E(VDW )=39.283 E(ELEC)=61.192 | | E(HARM)=315.518 E(CDIH)=1.393 E(NCS )=0.000 E(NOE )=4.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 405107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7212.342 E(kin)=2390.153 temperature=196.725 | | Etotal =-9602.495 grad(E)=22.765 E(BOND)=867.487 E(ANGL)=757.015 | | E(DIHE)=589.885 E(IMPR)=78.717 E(VDW )=640.703 E(ELEC)=-13374.989 | | E(HARM)=812.900 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=20.959 | | 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)=-7155.100 E(kin)=2451.219 temperature=201.752 | | Etotal =-9606.320 grad(E)=21.629 E(BOND)=876.247 E(ANGL)=696.612 | | E(DIHE)=595.517 E(IMPR)=75.893 E(VDW )=588.808 E(ELEC)=-13274.494 | | E(HARM)=808.997 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=21.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.972 E(kin)=102.032 temperature=8.398 | | Etotal =103.299 grad(E)=1.345 E(BOND)=72.549 E(ANGL)=62.870 | | E(DIHE)=2.543 E(IMPR)=1.789 E(VDW )=40.199 E(ELEC)=67.407 | | E(HARM)=15.784 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=3.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7431.807 E(kin)=2316.612 temperature=190.673 | | Etotal =-9748.419 grad(E)=20.974 E(BOND)=843.380 E(ANGL)=660.845 | | E(DIHE)=598.819 E(IMPR)=75.027 E(VDW )=585.914 E(ELEC)=-13281.629 | | E(HARM)=743.565 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=21.417 | | 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)=445.787 E(kin)=188.965 temperature=15.553 | | Etotal =335.684 grad(E)=1.914 E(BOND)=88.467 E(ANGL)=84.955 | | E(DIHE)=4.218 E(IMPR)=2.474 E(VDW )=39.849 E(ELEC)=64.769 | | E(HARM)=232.770 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=4.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 405249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7195.320 E(kin)=2463.025 temperature=202.723 | | Etotal =-9658.345 grad(E)=20.755 E(BOND)=885.571 E(ANGL)=653.710 | | E(DIHE)=604.983 E(IMPR)=75.673 E(VDW )=585.846 E(ELEC)=-13259.189 | | E(HARM)=772.902 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=18.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7230.369 E(kin)=2428.067 temperature=199.846 | | Etotal =-9658.436 grad(E)=21.391 E(BOND)=866.098 E(ANGL)=672.807 | | E(DIHE)=598.538 E(IMPR)=76.042 E(VDW )=607.665 E(ELEC)=-13273.764 | | E(HARM)=764.866 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=24.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.880 E(kin)=91.045 temperature=7.494 | | Etotal =92.028 grad(E)=1.238 E(BOND)=61.336 E(ANGL)=47.975 | | E(DIHE)=6.132 E(IMPR)=0.926 E(VDW )=13.829 E(ELEC)=42.985 | | E(HARM)=25.371 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=4.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7364.661 E(kin)=2353.764 temperature=193.730 | | Etotal =-9718.425 grad(E)=21.113 E(BOND)=850.953 E(ANGL)=664.832 | | E(DIHE)=598.725 E(IMPR)=75.365 E(VDW )=593.164 E(ELEC)=-13279.007 | | E(HARM)=750.665 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=22.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=376.486 E(kin)=171.257 temperature=14.096 | | Etotal =282.391 grad(E)=1.730 E(BOND)=81.156 E(ANGL)=74.904 | | E(DIHE)=4.941 E(IMPR)=2.143 E(VDW )=35.036 E(ELEC)=58.535 | | E(HARM)=190.884 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=4.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7255.562 E(kin)=2411.438 temperature=198.477 | | Etotal =-9667.001 grad(E)=21.051 E(BOND)=869.800 E(ANGL)=624.720 | | E(DIHE)=601.469 E(IMPR)=72.149 E(VDW )=656.403 E(ELEC)=-13190.716 | | E(HARM)=675.780 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=19.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7217.237 E(kin)=2440.192 temperature=200.844 | | Etotal =-9657.429 grad(E)=21.428 E(BOND)=859.130 E(ANGL)=671.601 | | E(DIHE)=606.401 E(IMPR)=75.661 E(VDW )=570.232 E(ELEC)=-13245.079 | | E(HARM)=777.967 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=22.431 | | 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)=18.361 E(kin)=62.972 temperature=5.183 | | Etotal =62.616 grad(E)=0.739 E(BOND)=55.302 E(ANGL)=34.526 | | E(DIHE)=3.598 E(IMPR)=2.439 E(VDW )=30.748 E(ELEC)=31.119 | | E(HARM)=51.782 E(CDIH)=1.080 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 200 steps ----------------------------- | E(kin)+E(total)=-7327.805 E(kin)=2375.371 temperature=195.509 | | Etotal =-9703.176 grad(E)=21.192 E(BOND)=852.997 E(ANGL)=666.524 | | E(DIHE)=600.644 E(IMPR)=75.439 E(VDW )=587.431 E(ELEC)=-13270.525 | | E(HARM)=757.491 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=22.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=332.364 E(kin)=156.168 temperature=12.854 | | Etotal =247.965 grad(E)=1.549 E(BOND)=75.610 E(ANGL)=67.190 | | E(DIHE)=5.709 E(IMPR)=2.225 E(VDW )=35.434 E(ELEC)=55.024 | | E(HARM)=167.742 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=3.981 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76357 -22.84214 -3.04702 velocity [A/ps] : 0.02941 0.01012 0.01912 ang. mom. [amu A/ps] : -14047.06318 45974.03598 85125.15949 kin. ener. [Kcal/mol] : 0.32473 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: 4076 atoms have been selected out of 4076 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4076 atoms have been selected out of 4076 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1592 atoms have been selected out of 4076 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76357 -22.84214 -3.04702 velocity [A/ps] : 0.03198 -0.00636 -0.02331 ang. mom. [amu A/ps] : 149840.83393-239402.32903 38059.16525 kin. ener. [Kcal/mol] : 0.39123 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76357 -22.84214 -3.04702 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)=-6697.017 E(kin)=3645.764 temperature=300.071 | | Etotal =-10342.780 grad(E)=20.682 E(BOND)=869.800 E(ANGL)=624.720 | | E(DIHE)=601.469 E(IMPR)=72.149 E(VDW )=656.403 E(ELEC)=-13190.716 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=19.285 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 405164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4827.870 E(kin)=3504.344 temperature=288.431 | | Etotal =-8332.214 grad(E)=28.216 E(BOND)=1389.102 E(ANGL)=991.501 | | E(DIHE)=607.916 E(IMPR)=85.155 E(VDW )=509.423 E(ELEC)=-13068.954 | | E(HARM)=1124.998 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=23.915 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5568.243 E(kin)=3338.701 temperature=274.797 | | Etotal =-8906.944 grad(E)=26.363 E(BOND)=1207.397 E(ANGL)=885.897 | | E(DIHE)=606.252 E(IMPR)=83.985 E(VDW )=587.579 E(ELEC)=-13192.943 | | E(HARM)=886.047 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=24.637 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=612.662 E(kin)=169.224 temperature=13.928 | | Etotal =515.485 grad(E)=1.625 E(BOND)=100.247 E(ANGL)=83.854 | | E(DIHE)=3.446 E(IMPR)=4.113 E(VDW )=73.079 E(ELEC)=91.402 | | E(HARM)=397.546 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=2.159 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 405427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4847.419 E(kin)=3645.542 temperature=300.052 | | Etotal =-8492.961 grad(E)=28.413 E(BOND)=1319.999 E(ANGL)=1011.842 | | E(DIHE)=604.497 E(IMPR)=86.226 E(VDW )=674.699 E(ELEC)=-13299.866 | | E(HARM)=1070.886 E(CDIH)=7.038 E(NCS )=0.000 E(NOE )=31.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4795.481 E(kin)=3652.477 temperature=300.623 | | Etotal =-8447.958 grad(E)=27.900 E(BOND)=1321.321 E(ANGL)=987.509 | | E(DIHE)=607.581 E(IMPR)=85.245 E(VDW )=611.477 E(ELEC)=-13143.932 | | E(HARM)=1049.661 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=28.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.070 E(kin)=81.675 temperature=6.722 | | Etotal =85.214 grad(E)=0.844 E(BOND)=67.843 E(ANGL)=47.044 | | E(DIHE)=1.237 E(IMPR)=2.897 E(VDW )=44.924 E(ELEC)=87.142 | | E(HARM)=20.663 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=2.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5181.862 E(kin)=3495.589 temperature=287.710 | | Etotal =-8677.451 grad(E)=27.131 E(BOND)=1264.359 E(ANGL)=936.703 | | E(DIHE)=606.916 E(IMPR)=84.615 E(VDW )=599.528 E(ELEC)=-13168.437 | | E(HARM)=967.854 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=26.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=580.782 E(kin)=205.591 temperature=16.921 | | Etotal =434.925 grad(E)=1.506 E(BOND)=102.814 E(ANGL)=84.874 | | E(DIHE)=2.673 E(IMPR)=3.613 E(VDW )=61.823 E(ELEC)=92.599 | | E(HARM)=293.134 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=3.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 405099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4894.737 E(kin)=3617.287 temperature=297.727 | | Etotal =-8512.023 grad(E)=27.891 E(BOND)=1304.105 E(ANGL)=954.083 | | E(DIHE)=615.262 E(IMPR)=81.071 E(VDW )=627.722 E(ELEC)=-13108.018 | | E(HARM)=981.329 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=27.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4893.037 E(kin)=3651.358 temperature=300.531 | | Etotal =-8544.395 grad(E)=27.686 E(BOND)=1299.149 E(ANGL)=968.517 | | E(DIHE)=609.334 E(IMPR)=78.876 E(VDW )=656.184 E(ELEC)=-13181.974 | | E(HARM)=992.474 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=26.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.629 E(kin)=62.880 temperature=5.175 | | Etotal =62.899 grad(E)=0.632 E(BOND)=53.341 E(ANGL)=44.296 | | E(DIHE)=3.287 E(IMPR)=3.463 E(VDW )=18.419 E(ELEC)=48.182 | | E(HARM)=28.914 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=3.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5085.587 E(kin)=3547.512 temperature=291.984 | | Etotal =-8633.099 grad(E)=27.316 E(BOND)=1275.955 E(ANGL)=947.308 | | E(DIHE)=607.722 E(IMPR)=82.702 E(VDW )=618.413 E(ELEC)=-13172.949 | | E(HARM)=976.061 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=26.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=493.587 E(kin)=186.784 temperature=15.374 | | Etotal =362.436 grad(E)=1.309 E(BOND)=90.910 E(ANGL)=75.375 | | E(DIHE)=3.109 E(IMPR)=4.474 E(VDW )=58.090 E(ELEC)=80.814 | | E(HARM)=240.205 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=3.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 405181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4971.317 E(kin)=3690.765 temperature=303.774 | | Etotal =-8662.082 grad(E)=27.030 E(BOND)=1234.366 E(ANGL)=920.848 | | E(DIHE)=616.249 E(IMPR)=85.059 E(VDW )=666.166 E(ELEC)=-13140.652 | | E(HARM)=919.718 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=32.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4896.882 E(kin)=3659.313 temperature=301.186 | | Etotal =-8556.195 grad(E)=27.663 E(BOND)=1293.386 E(ANGL)=963.407 | | E(DIHE)=615.788 E(IMPR)=86.729 E(VDW )=606.023 E(ELEC)=-13167.219 | | E(HARM)=1012.606 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=28.162 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.899 E(kin)=46.285 temperature=3.810 | | Etotal =60.921 grad(E)=0.482 E(BOND)=57.646 E(ANGL)=32.099 | | E(DIHE)=3.809 E(IMPR)=2.470 E(VDW )=24.090 E(ELEC)=48.562 | | E(HARM)=48.074 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=1.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5038.411 E(kin)=3575.462 temperature=294.284 | | Etotal =-8613.873 grad(E)=27.403 E(BOND)=1280.313 E(ANGL)=951.332 | | E(DIHE)=609.739 E(IMPR)=83.709 E(VDW )=615.316 E(ELEC)=-13171.517 | | E(HARM)=985.197 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=26.885 | | 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 200 steps ----------------------- | E(kin)+E(total)=435.439 E(kin)=170.427 temperature=14.027 | | Etotal =317.107 grad(E)=1.168 E(BOND)=84.179 E(ANGL)=67.581 | | E(DIHE)=4.804 E(IMPR)=4.425 E(VDW )=52.007 E(ELEC)=74.121 | | E(HARM)=210.004 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=3.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76453 -22.84539 -3.04053 velocity [A/ps] : 0.02852 -0.03658 -0.03914 ang. mom. [amu A/ps] : 207502.22748 -52588.82618-162139.22742 kin. ener. [Kcal/mol] : 0.89711 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: 4076 atoms have been selected out of 4076 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4076 atoms have been selected out of 4076 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1592 atoms have been selected out of 4076 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76453 -22.84539 -3.04053 velocity [A/ps] : -0.01042 -0.00044 0.03123 ang. mom. [amu A/ps] :-114304.19905-152639.00637 21636.06189 kin. ener. [Kcal/mol] : 0.26408 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76453 -22.84539 -3.04053 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)=-4714.732 E(kin)=4867.068 temperature=400.592 | | Etotal =-9581.800 grad(E)=26.558 E(BOND)=1234.366 E(ANGL)=920.848 | | E(DIHE)=616.249 E(IMPR)=85.059 E(VDW )=666.166 E(ELEC)=-13140.652 | | E(HARM)=0.000 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=32.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 405514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2394.746 E(kin)=4735.484 temperature=389.762 | | Etotal =-7130.230 grad(E)=33.892 E(BOND)=1827.481 E(ANGL)=1272.536 | | E(DIHE)=597.422 E(IMPR)=99.902 E(VDW )=536.871 E(ELEC)=-12976.171 | | E(HARM)=1468.337 E(CDIH)=9.187 E(NCS )=0.000 E(NOE )=34.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3373.457 E(kin)=4479.980 temperature=368.732 | | Etotal =-7853.437 grad(E)=31.773 E(BOND)=1630.563 E(ANGL)=1172.094 | | E(DIHE)=606.536 E(IMPR)=95.822 E(VDW )=635.938 E(ELEC)=-13146.040 | | E(HARM)=1113.600 E(CDIH)=6.492 E(NCS )=0.000 E(NOE )=31.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=776.827 E(kin)=195.228 temperature=16.069 | | Etotal =686.471 grad(E)=1.750 E(BOND)=124.338 E(ANGL)=99.321 | | E(DIHE)=7.095 E(IMPR)=6.348 E(VDW )=71.485 E(ELEC)=95.043 | | E(HARM)=511.589 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=2.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 405863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2453.224 E(kin)=4809.124 temperature=395.823 | | Etotal =-7262.348 grad(E)=34.395 E(BOND)=1783.213 E(ANGL)=1362.325 | | E(DIHE)=594.542 E(IMPR)=89.358 E(VDW )=679.256 E(ELEC)=-13095.632 | | E(HARM)=1288.182 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=31.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2401.525 E(kin)=4872.379 temperature=401.029 | | Etotal =-7273.904 grad(E)=33.511 E(BOND)=1772.601 E(ANGL)=1267.224 | | E(DIHE)=602.708 E(IMPR)=94.565 E(VDW )=591.677 E(ELEC)=-12950.488 | | E(HARM)=1307.407 E(CDIH)=8.062 E(NCS )=0.000 E(NOE )=32.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.574 E(kin)=77.042 temperature=6.341 | | Etotal =83.503 grad(E)=0.710 E(BOND)=54.270 E(ANGL)=49.327 | | E(DIHE)=5.894 E(IMPR)=3.664 E(VDW )=40.810 E(ELEC)=60.664 | | E(HARM)=60.577 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=5.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2887.491 E(kin)=4676.180 temperature=384.881 | | Etotal =-7563.670 grad(E)=32.642 E(BOND)=1701.582 E(ANGL)=1219.659 | | E(DIHE)=604.622 E(IMPR)=95.193 E(VDW )=613.807 E(ELEC)=-13048.264 | | E(HARM)=1210.504 E(CDIH)=7.277 E(NCS )=0.000 E(NOE )=31.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=733.796 E(kin)=246.006 temperature=20.248 | | Etotal =568.395 grad(E)=1.593 E(BOND)=119.358 E(ANGL)=91.713 | | E(DIHE)=6.797 E(IMPR)=5.221 E(VDW )=62.270 E(ELEC)=126.162 | | E(HARM)=376.944 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=4.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 406170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2519.560 E(kin)=4833.498 temperature=397.829 | | Etotal =-7353.058 grad(E)=33.132 E(BOND)=1710.226 E(ANGL)=1274.375 | | E(DIHE)=602.976 E(IMPR)=85.873 E(VDW )=588.089 E(ELEC)=-12881.138 | | E(HARM)=1232.141 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=27.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2500.070 E(kin)=4870.005 temperature=400.834 | | Etotal =-7370.075 grad(E)=33.344 E(BOND)=1752.387 E(ANGL)=1266.817 | | E(DIHE)=600.686 E(IMPR)=89.112 E(VDW )=654.247 E(ELEC)=-13005.205 | | E(HARM)=1237.361 E(CDIH)=8.214 E(NCS )=0.000 E(NOE )=26.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.758 E(kin)=75.050 temperature=6.177 | | Etotal =77.148 grad(E)=0.723 E(BOND)=56.387 E(ANGL)=46.062 | | E(DIHE)=3.536 E(IMPR)=4.940 E(VDW )=49.257 E(ELEC)=88.075 | | E(HARM)=38.966 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=2.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2758.350 E(kin)=4740.788 temperature=390.198 | | Etotal =-7499.138 grad(E)=32.876 E(BOND)=1718.517 E(ANGL)=1235.378 | | E(DIHE)=603.310 E(IMPR)=93.166 E(VDW )=627.287 E(ELEC)=-13033.911 | | E(HARM)=1219.456 E(CDIH)=7.589 E(NCS )=0.000 E(NOE )=30.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=626.627 E(kin)=224.882 temperature=18.509 | | Etotal =475.073 grad(E)=1.406 E(BOND)=105.503 E(ANGL)=82.517 | | E(DIHE)=6.198 E(IMPR)=5.876 E(VDW )=61.296 E(ELEC)=116.657 | | E(HARM)=308.854 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=4.480 | | 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 405018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2572.383 E(kin)=4929.731 temperature=405.750 | | Etotal =-7502.114 grad(E)=32.559 E(BOND)=1709.604 E(ANGL)=1188.007 | | E(DIHE)=611.468 E(IMPR)=87.422 E(VDW )=663.714 E(ELEC)=-12976.100 | | E(HARM)=1173.600 E(CDIH)=7.232 E(NCS )=0.000 E(NOE )=32.939 | | 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)=-2493.970 E(kin)=4870.657 temperature=400.887 | | Etotal =-7364.627 grad(E)=33.364 E(BOND)=1755.591 E(ANGL)=1254.689 | | E(DIHE)=609.599 E(IMPR)=88.966 E(VDW )=593.435 E(ELEC)=-12993.491 | | E(HARM)=1284.751 E(CDIH)=7.691 E(NCS )=0.000 E(NOE )=34.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.001 E(kin)=61.040 temperature=5.024 | | Etotal =72.805 grad(E)=0.463 E(BOND)=61.225 E(ANGL)=33.133 | | E(DIHE)=3.588 E(IMPR)=3.639 E(VDW )=27.603 E(ELEC)=47.342 | | E(HARM)=58.314 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=3.192 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2692.255 E(kin)=4773.255 temperature=392.871 | | Etotal =-7465.511 grad(E)=32.998 E(BOND)=1727.785 E(ANGL)=1240.206 | | E(DIHE)=604.883 E(IMPR)=92.116 E(VDW )=618.824 E(ELEC)=-13023.806 | | E(HARM)=1235.780 E(CDIH)=7.615 E(NCS )=0.000 E(NOE )=31.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=554.835 E(kin)=204.995 temperature=16.872 | | Etotal =417.119 grad(E)=1.257 E(BOND)=97.689 E(ANGL)=73.832 | | E(DIHE)=6.280 E(IMPR)=5.702 E(VDW )=56.774 E(ELEC)=105.230 | | E(HARM)=270.541 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=4.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.75884 -22.83914 -3.04328 velocity [A/ps] : -0.06932 -0.03902 -0.00743 ang. mom. [amu A/ps] : 177825.08834 -69301.69682 56464.01246 kin. ener. [Kcal/mol] : 1.55468 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: 4076 atoms have been selected out of 4076 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4076 atoms have been selected out of 4076 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1592 atoms have been selected out of 4076 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.75884 -22.83914 -3.04328 velocity [A/ps] : 0.00347 0.01931 0.03649 ang. mom. [amu A/ps] :-157004.11156 120833.92021 -15562.47814 kin. ener. [Kcal/mol] : 0.41808 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.75884 -22.83914 -3.04328 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)=-2717.500 E(kin)=5958.214 temperature=490.401 | | Etotal =-8675.714 grad(E)=32.057 E(BOND)=1709.604 E(ANGL)=1188.007 | | E(DIHE)=611.468 E(IMPR)=87.422 E(VDW )=663.714 E(ELEC)=-12976.100 | | E(HARM)=0.000 E(CDIH)=7.232 E(NCS )=0.000 E(NOE )=32.939 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 405202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=61.849 E(kin)=5880.954 temperature=484.042 | | Etotal =-5819.105 grad(E)=38.685 E(BOND)=2268.185 E(ANGL)=1612.479 | | E(DIHE)=616.721 E(IMPR)=100.717 E(VDW )=513.287 E(ELEC)=-12709.864 | | E(HARM)=1726.064 E(CDIH)=7.645 E(NCS )=0.000 E(NOE )=45.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1169.548 E(kin)=5618.331 temperature=462.426 | | Etotal =-6787.879 grad(E)=36.494 E(BOND)=2027.059 E(ANGL)=1482.627 | | E(DIHE)=609.099 E(IMPR)=97.630 E(VDW )=600.889 E(ELEC)=-12925.212 | | E(HARM)=1279.102 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=34.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=907.499 E(kin)=179.666 temperature=14.788 | | Etotal =823.263 grad(E)=1.660 E(BOND)=145.693 E(ANGL)=114.426 | | E(DIHE)=3.786 E(IMPR)=6.769 E(VDW )=74.324 E(ELEC)=105.659 | | E(HARM)=596.842 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=5.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 406160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-44.751 E(kin)=6031.113 temperature=496.401 | | Etotal =-6075.863 grad(E)=39.118 E(BOND)=2249.045 E(ANGL)=1656.803 | | E(DIHE)=617.802 E(IMPR)=95.563 E(VDW )=673.329 E(ELEC)=-12926.280 | | E(HARM)=1518.443 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=37.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=84.620 E(kin)=6099.016 temperature=501.990 | | Etotal =-6014.396 grad(E)=38.547 E(BOND)=2216.977 E(ANGL)=1614.342 | | E(DIHE)=615.777 E(IMPR)=100.262 E(VDW )=555.577 E(ELEC)=-12675.603 | | E(HARM)=1512.127 E(CDIH)=7.676 E(NCS )=0.000 E(NOE )=38.469 | | 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 50 steps ----------------------- | E(kin)+E(total)=75.748 E(kin)=97.015 temperature=7.985 | | Etotal =131.882 grad(E)=0.850 E(BOND)=60.770 E(ANGL)=66.174 | | E(DIHE)=2.144 E(IMPR)=5.197 E(VDW )=59.045 E(ELEC)=90.173 | | E(HARM)=85.015 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=5.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-542.464 E(kin)=5858.674 temperature=482.208 | | Etotal =-6401.138 grad(E)=37.520 E(BOND)=2122.018 E(ANGL)=1548.485 | | E(DIHE)=612.438 E(IMPR)=98.946 E(VDW )=578.233 E(ELEC)=-12800.407 | | E(HARM)=1395.615 E(CDIH)=7.008 E(NCS )=0.000 E(NOE )=36.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=898.822 E(kin)=280.375 temperature=23.077 | | Etotal =705.086 grad(E)=1.671 E(BOND)=146.550 E(ANGL)=114.339 | | E(DIHE)=4.540 E(IMPR)=6.176 E(VDW )=70.841 E(ELEC)=158.820 | | E(HARM)=441.927 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=5.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 406205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=11.015 E(kin)=6064.699 temperature=499.165 | | Etotal =-6053.683 grad(E)=38.799 E(BOND)=2254.768 E(ANGL)=1617.845 | | E(DIHE)=615.084 E(IMPR)=95.651 E(VDW )=571.423 E(ELEC)=-12724.887 | | E(HARM)=1469.061 E(CDIH)=7.697 E(NCS )=0.000 E(NOE )=39.673 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23.173 E(kin)=6064.821 temperature=499.175 | | Etotal =-6087.993 grad(E)=38.367 E(BOND)=2213.255 E(ANGL)=1591.525 | | E(DIHE)=614.963 E(IMPR)=94.293 E(VDW )=630.021 E(ELEC)=-12790.073 | | E(HARM)=1513.810 E(CDIH)=9.274 E(NCS )=0.000 E(NOE )=34.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.690 E(kin)=83.905 temperature=6.906 | | Etotal =84.967 grad(E)=0.797 E(BOND)=64.966 E(ANGL)=68.775 | | E(DIHE)=1.884 E(IMPR)=4.796 E(VDW )=43.456 E(ELEC)=97.270 | | E(HARM)=29.028 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=2.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-369.367 E(kin)=5927.389 temperature=487.864 | | Etotal =-6296.756 grad(E)=37.802 E(BOND)=2152.430 E(ANGL)=1562.831 | | E(DIHE)=613.279 E(IMPR)=97.395 E(VDW )=595.496 E(ELEC)=-12796.963 | | E(HARM)=1435.013 E(CDIH)=7.763 E(NCS )=0.000 E(NOE )=35.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=773.703 E(kin)=253.372 temperature=20.854 | | Etotal =596.346 grad(E)=1.494 E(BOND)=132.569 E(ANGL)=103.460 | | E(DIHE)=4.043 E(IMPR)=6.157 E(VDW )=67.610 E(ELEC)=141.398 | | E(HARM)=365.492 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=4.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 406172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-58.041 E(kin)=6255.076 temperature=514.834 | | Etotal =-6313.118 grad(E)=37.194 E(BOND)=2091.591 E(ANGL)=1529.259 | | E(DIHE)=624.107 E(IMPR)=106.630 E(VDW )=592.111 E(ELEC)=-12711.931 | | E(HARM)=1405.620 E(CDIH)=7.712 E(NCS )=0.000 E(NOE )=41.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-43.285 E(kin)=6089.960 temperature=501.244 | | Etotal =-6133.245 grad(E)=38.291 E(BOND)=2194.903 E(ANGL)=1594.223 | | E(DIHE)=618.715 E(IMPR)=110.048 E(VDW )=577.345 E(ELEC)=-12744.232 | | E(HARM)=1472.875 E(CDIH)=8.414 E(NCS )=0.000 E(NOE )=34.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.546 E(kin)=84.248 temperature=6.934 | | Etotal =83.483 grad(E)=0.714 E(BOND)=66.423 E(ANGL)=53.942 | | E(DIHE)=3.971 E(IMPR)=4.013 E(VDW )=21.231 E(ELEC)=39.003 | | E(HARM)=29.335 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=3.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-287.847 E(kin)=5968.032 temperature=491.209 | | Etotal =-6255.878 grad(E)=37.924 E(BOND)=2163.049 E(ANGL)=1570.679 | | E(DIHE)=614.638 E(IMPR)=100.558 E(VDW )=590.958 E(ELEC)=-12783.780 | | E(HARM)=1444.479 E(CDIH)=7.926 E(NCS )=0.000 E(NOE )=35.614 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=684.891 E(kin)=234.260 temperature=19.281 | | Etotal =522.950 grad(E)=1.359 E(BOND)=120.922 E(ANGL)=94.552 | | E(DIHE)=4.663 E(IMPR)=7.904 E(VDW )=60.023 E(ELEC)=126.082 | | E(HARM)=317.289 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=4.681 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : -0.02709 -0.01260 -0.03353 ang. mom. [amu A/ps] :-201421.11934 -21645.99323 274160.05380 kin. ener. [Kcal/mol] : 0.49122 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: 4076 atoms have been selected out of 4076 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4076 atoms have been selected out of 4076 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4076 SELRPN: 0 atoms have been selected out of 4076 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : -0.02553 -0.02558 0.01613 ang. mom. [amu A/ps] : 185616.76969 84512.19186 20195.50979 kin. ener. [Kcal/mol] : 0.38140 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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 10443 exclusions, 3543 interactions(1-4) and 6900 GB exclusions NBONDS: found 405983 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)=-378.890 E(kin)=6091.633 temperature=501.382 | | Etotal =-6470.523 grad(E)=36.781 E(BOND)=2091.591 E(ANGL)=1529.259 | | E(DIHE)=1872.322 E(IMPR)=106.630 E(VDW )=592.111 E(ELEC)=-12711.931 | | E(HARM)=0.000 E(CDIH)=7.712 E(NCS )=0.000 E(NOE )=41.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 406207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-528.222 E(kin)=6071.816 temperature=499.751 | | Etotal =-6600.038 grad(E)=37.026 E(BOND)=2096.573 E(ANGL)=1763.037 | | E(DIHE)=1522.096 E(IMPR)=123.089 E(VDW )=391.632 E(ELEC)=-12575.470 | | E(HARM)=0.000 E(CDIH)=16.065 E(NCS )=0.000 E(NOE )=62.941 | | 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)=-382.546 E(kin)=6093.767 temperature=501.558 | | Etotal =-6476.313 grad(E)=36.848 E(BOND)=2081.548 E(ANGL)=1706.201 | | E(DIHE)=1678.307 E(IMPR)=118.719 E(VDW )=604.615 E(ELEC)=-12724.983 | | E(HARM)=0.000 E(CDIH)=10.978 E(NCS )=0.000 E(NOE )=48.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.810 E(kin)=80.382 temperature=6.616 | | Etotal =111.221 grad(E)=0.361 E(BOND)=72.805 E(ANGL)=81.549 | | E(DIHE)=93.175 E(IMPR)=7.950 E(VDW )=79.897 E(ELEC)=69.796 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=4.681 | | 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 407602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 409337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-898.931 E(kin)=6019.222 temperature=495.422 | | Etotal =-6918.153 grad(E)=36.789 E(BOND)=2035.421 E(ANGL)=1740.597 | | E(DIHE)=1458.926 E(IMPR)=136.123 E(VDW )=349.913 E(ELEC)=-12746.222 | | E(HARM)=0.000 E(CDIH)=18.338 E(NCS )=0.000 E(NOE )=88.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-748.530 E(kin)=6119.856 temperature=503.705 | | Etotal =-6868.387 grad(E)=36.248 E(BOND)=2015.005 E(ANGL)=1755.384 | | E(DIHE)=1482.482 E(IMPR)=123.199 E(VDW )=370.331 E(ELEC)=-12694.634 | | E(HARM)=0.000 E(CDIH)=12.721 E(NCS )=0.000 E(NOE )=67.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.838 E(kin)=59.697 temperature=4.913 | | Etotal =120.710 grad(E)=0.452 E(BOND)=64.712 E(ANGL)=35.941 | | E(DIHE)=20.142 E(IMPR)=8.134 E(VDW )=25.163 E(ELEC)=75.185 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=10.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-565.538 E(kin)=6106.812 temperature=502.631 | | Etotal =-6672.350 grad(E)=36.548 E(BOND)=2048.277 E(ANGL)=1730.793 | | E(DIHE)=1580.395 E(IMPR)=120.959 E(VDW )=487.473 E(ELEC)=-12709.808 | | E(HARM)=0.000 E(CDIH)=11.850 E(NCS )=0.000 E(NOE )=57.713 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=207.864 E(kin)=71.991 temperature=5.925 | | Etotal =227.818 grad(E)=0.507 E(BOND)=76.492 E(ANGL)=67.644 | | E(DIHE)=118.872 E(IMPR)=8.349 E(VDW )=131.265 E(ELEC)=74.111 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=12.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 410082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 414265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1264.268 E(kin)=6159.062 temperature=506.932 | | Etotal =-7423.331 grad(E)=35.821 E(BOND)=1922.660 E(ANGL)=1734.158 | | E(DIHE)=1406.113 E(IMPR)=145.792 E(VDW )=420.358 E(ELEC)=-13130.736 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=73.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1109.827 E(kin)=6123.494 temperature=504.004 | | Etotal =-7233.321 grad(E)=35.704 E(BOND)=1956.967 E(ANGL)=1745.607 | | E(DIHE)=1430.230 E(IMPR)=138.476 E(VDW )=345.930 E(ELEC)=-12943.631 | | E(HARM)=0.000 E(CDIH)=12.583 E(NCS )=0.000 E(NOE )=80.516 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.456 E(kin)=65.628 temperature=5.402 | | Etotal =124.648 grad(E)=0.657 E(BOND)=63.563 E(ANGL)=56.670 | | E(DIHE)=16.456 E(IMPR)=6.138 E(VDW )=25.177 E(ELEC)=99.919 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=9.757 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-746.968 E(kin)=6112.372 temperature=503.089 | | Etotal =-6859.340 grad(E)=36.267 E(BOND)=2017.840 E(ANGL)=1735.731 | | E(DIHE)=1530.340 E(IMPR)=126.798 E(VDW )=440.292 E(ELEC)=-12787.749 | | E(HARM)=0.000 E(CDIH)=12.094 E(NCS )=0.000 E(NOE )=65.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=314.651 E(kin)=70.375 temperature=5.792 | | Etotal =331.226 grad(E)=0.688 E(BOND)=84.263 E(ANGL)=64.573 | | E(DIHE)=120.506 E(IMPR)=11.279 E(VDW )=127.084 E(ELEC)=138.344 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=15.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 415141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 419278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1428.470 E(kin)=6134.114 temperature=504.878 | | Etotal =-7562.584 grad(E)=35.182 E(BOND)=1930.303 E(ANGL)=1723.566 | | E(DIHE)=1406.502 E(IMPR)=146.752 E(VDW )=619.709 E(ELEC)=-13476.629 | | E(HARM)=0.000 E(CDIH)=10.045 E(NCS )=0.000 E(NOE )=77.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1369.035 E(kin)=6094.524 temperature=501.620 | | Etotal =-7463.559 grad(E)=35.342 E(BOND)=1940.063 E(ANGL)=1751.451 | | E(DIHE)=1408.905 E(IMPR)=150.964 E(VDW )=540.236 E(ELEC)=-13353.145 | | E(HARM)=0.000 E(CDIH)=14.884 E(NCS )=0.000 E(NOE )=83.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.817 E(kin)=70.259 temperature=5.783 | | Etotal =77.720 grad(E)=0.690 E(BOND)=58.081 E(ANGL)=50.313 | | E(DIHE)=8.787 E(IMPR)=9.797 E(VDW )=46.576 E(ELEC)=89.650 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=11.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-902.485 E(kin)=6107.910 temperature=502.722 | | Etotal =-7010.395 grad(E)=36.036 E(BOND)=1998.396 E(ANGL)=1739.661 | | E(DIHE)=1499.981 E(IMPR)=132.840 E(VDW )=465.278 E(ELEC)=-12929.098 | | E(HARM)=0.000 E(CDIH)=12.792 E(NCS )=0.000 E(NOE )=69.756 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=383.531 E(kin)=70.769 temperature=5.825 | | Etotal =390.187 grad(E)=0.797 E(BOND)=85.456 E(ANGL)=61.697 | | E(DIHE)=116.942 E(IMPR)=15.130 E(VDW )=120.532 E(ELEC)=276.228 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=16.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 420579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 421793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 425717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1731.183 E(kin)=6160.200 temperature=507.025 | | Etotal =-7891.383 grad(E)=34.299 E(BOND)=1881.761 E(ANGL)=1693.324 | | E(DIHE)=1395.741 E(IMPR)=162.289 E(VDW )=497.926 E(ELEC)=-13597.773 | | E(HARM)=0.000 E(CDIH)=13.524 E(NCS )=0.000 E(NOE )=61.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1627.057 E(kin)=6111.196 temperature=502.992 | | Etotal =-7738.253 grad(E)=34.988 E(BOND)=1908.286 E(ANGL)=1730.057 | | E(DIHE)=1419.066 E(IMPR)=159.588 E(VDW )=525.213 E(ELEC)=-13562.468 | | E(HARM)=0.000 E(CDIH)=12.942 E(NCS )=0.000 E(NOE )=69.063 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.866 E(kin)=61.040 temperature=5.024 | | Etotal =106.549 grad(E)=0.564 E(BOND)=51.063 E(ANGL)=47.573 | | E(DIHE)=11.414 E(IMPR)=6.128 E(VDW )=42.038 E(ELEC)=46.184 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=7.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1047.399 E(kin)=6108.568 temperature=502.776 | | Etotal =-7155.967 grad(E)=35.826 E(BOND)=1980.374 E(ANGL)=1737.740 | | E(DIHE)=1483.798 E(IMPR)=138.189 E(VDW )=477.265 E(ELEC)=-13055.772 | | E(HARM)=0.000 E(CDIH)=12.822 E(NCS )=0.000 E(NOE )=69.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=451.436 E(kin)=68.946 temperature=5.675 | | Etotal =456.981 grad(E)=0.864 E(BOND)=87.538 E(ANGL)=59.267 | | E(DIHE)=109.608 E(IMPR)=17.468 E(VDW )=112.030 E(ELEC)=354.476 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=15.330 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 427030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 428616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 430343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1734.278 E(kin)=6071.677 temperature=499.739 | | Etotal =-7805.954 grad(E)=34.557 E(BOND)=1912.956 E(ANGL)=1740.489 | | E(DIHE)=1411.097 E(IMPR)=152.544 E(VDW )=476.774 E(ELEC)=-13588.367 | | E(HARM)=0.000 E(CDIH)=8.727 E(NCS )=0.000 E(NOE )=79.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1733.372 E(kin)=6074.104 temperature=499.939 | | Etotal =-7807.476 grad(E)=34.813 E(BOND)=1883.336 E(ANGL)=1741.843 | | E(DIHE)=1421.290 E(IMPR)=158.232 E(VDW )=521.355 E(ELEC)=-13611.364 | | E(HARM)=0.000 E(CDIH)=12.609 E(NCS )=0.000 E(NOE )=65.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.497 E(kin)=50.753 temperature=4.177 | | Etotal =59.895 grad(E)=0.297 E(BOND)=50.087 E(ANGL)=36.334 | | E(DIHE)=14.714 E(IMPR)=3.296 E(VDW )=19.858 E(ELEC)=32.578 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=5.975 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1161.728 E(kin)=6102.824 temperature=502.303 | | Etotal =-7264.551 grad(E)=35.657 E(BOND)=1964.201 E(ANGL)=1738.424 | | E(DIHE)=1473.380 E(IMPR)=141.530 E(VDW )=484.613 E(ELEC)=-13148.371 | | E(HARM)=0.000 E(CDIH)=12.786 E(NCS )=0.000 E(NOE )=68.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=485.212 E(kin)=67.495 temperature=5.555 | | Etotal =483.299 grad(E)=0.883 E(BOND)=90.065 E(ANGL)=56.121 | | E(DIHE)=102.910 E(IMPR)=17.660 E(VDW )=103.897 E(ELEC)=384.397 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=14.300 | | 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 432894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1694.114 E(kin)=6089.111 temperature=501.174 | | Etotal =-7783.225 grad(E)=34.563 E(BOND)=1941.489 E(ANGL)=1723.852 | | E(DIHE)=1407.687 E(IMPR)=159.175 E(VDW )=411.874 E(ELEC)=-13517.424 | | E(HARM)=0.000 E(CDIH)=19.382 E(NCS )=0.000 E(NOE )=70.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1702.714 E(kin)=6069.187 temperature=499.535 | | Etotal =-7771.901 grad(E)=34.880 E(BOND)=1883.749 E(ANGL)=1746.160 | | E(DIHE)=1414.224 E(IMPR)=152.258 E(VDW )=442.515 E(ELEC)=-13504.102 | | E(HARM)=0.000 E(CDIH)=14.864 E(NCS )=0.000 E(NOE )=78.431 | | 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)=16.174 E(kin)=41.082 temperature=3.381 | | Etotal =39.824 grad(E)=0.223 E(BOND)=48.114 E(ANGL)=38.016 | | E(DIHE)=7.967 E(IMPR)=4.802 E(VDW )=21.560 E(ELEC)=54.664 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=9.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1239.012 E(kin)=6098.018 temperature=501.907 | | Etotal =-7337.030 grad(E)=35.546 E(BOND)=1952.708 E(ANGL)=1739.529 | | E(DIHE)=1464.929 E(IMPR)=143.062 E(VDW )=478.599 E(ELEC)=-13199.190 | | E(HARM)=0.000 E(CDIH)=13.083 E(NCS )=0.000 E(NOE )=70.249 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=487.516 E(kin)=65.455 temperature=5.387 | | Etotal =481.617 grad(E)=0.866 E(BOND)=89.867 E(ANGL)=53.976 | | E(DIHE)=97.545 E(IMPR)=16.873 E(VDW )=97.652 E(ELEC)=377.590 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=14.150 | | 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 440871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1856.529 E(kin)=6124.447 temperature=504.083 | | Etotal =-7980.976 grad(E)=34.571 E(BOND)=1943.019 E(ANGL)=1719.364 | | E(DIHE)=1355.125 E(IMPR)=163.467 E(VDW )=492.969 E(ELEC)=-13733.991 | | E(HARM)=0.000 E(CDIH)=7.577 E(NCS )=0.000 E(NOE )=71.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1760.088 E(kin)=6096.302 temperature=501.766 | | Etotal =-7856.390 grad(E)=34.946 E(BOND)=1885.311 E(ANGL)=1747.552 | | E(DIHE)=1389.258 E(IMPR)=160.245 E(VDW )=468.908 E(ELEC)=-13587.430 | | E(HARM)=0.000 E(CDIH)=16.406 E(NCS )=0.000 E(NOE )=63.360 | | 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)=55.521 E(kin)=37.264 temperature=3.067 | | Etotal =69.665 grad(E)=0.305 E(BOND)=52.329 E(ANGL)=39.412 | | E(DIHE)=14.725 E(IMPR)=5.672 E(VDW )=34.838 E(ELEC)=70.390 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=7.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1304.146 E(kin)=6097.804 temperature=501.890 | | Etotal =-7401.950 grad(E)=35.471 E(BOND)=1944.283 E(ANGL)=1740.532 | | E(DIHE)=1455.470 E(IMPR)=145.210 E(VDW )=477.388 E(ELEC)=-13247.720 | | E(HARM)=0.000 E(CDIH)=13.498 E(NCS )=0.000 E(NOE )=69.388 | | 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 400 steps ----------------------- | E(kin)+E(total)=487.899 E(kin)=62.632 temperature=5.155 | | Etotal =482.772 grad(E)=0.841 E(BOND)=88.914 E(ANGL)=52.444 | | E(DIHE)=94.758 E(IMPR)=16.895 E(VDW )=92.227 E(ELEC)=376.640 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=13.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 446861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1985.504 E(kin)=6022.652 temperature=495.704 | | Etotal =-8008.156 grad(E)=35.192 E(BOND)=1980.847 E(ANGL)=1770.170 | | E(DIHE)=1382.296 E(IMPR)=154.852 E(VDW )=589.456 E(ELEC)=-13971.406 | | E(HARM)=0.000 E(CDIH)=14.593 E(NCS )=0.000 E(NOE )=71.035 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1959.598 E(kin)=6089.435 temperature=501.201 | | Etotal =-8049.033 grad(E)=34.735 E(BOND)=1880.315 E(ANGL)=1770.476 | | E(DIHE)=1367.887 E(IMPR)=161.964 E(VDW )=565.085 E(ELEC)=-13873.818 | | E(HARM)=0.000 E(CDIH)=16.570 E(NCS )=0.000 E(NOE )=62.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.006 E(kin)=46.974 temperature=3.866 | | Etotal =58.398 grad(E)=0.281 E(BOND)=52.067 E(ANGL)=32.030 | | E(DIHE)=9.042 E(IMPR)=3.392 E(VDW )=39.224 E(ELEC)=90.902 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=6.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1376.974 E(kin)=6096.874 temperature=501.813 | | Etotal =-7473.848 grad(E)=35.389 E(BOND)=1937.176 E(ANGL)=1743.859 | | E(DIHE)=1445.739 E(IMPR)=147.072 E(VDW )=487.132 E(ELEC)=-13317.286 | | E(HARM)=0.000 E(CDIH)=13.840 E(NCS )=0.000 E(NOE )=68.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=504.321 E(kin)=61.147 temperature=5.033 | | Etotal =498.905 grad(E)=0.831 E(BOND)=87.936 E(ANGL)=51.452 | | E(DIHE)=93.531 E(IMPR)=16.814 E(VDW )=92.148 E(ELEC)=407.099 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=13.262 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 453280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1951.746 E(kin)=6074.206 temperature=499.948 | | Etotal =-8025.953 grad(E)=34.978 E(BOND)=1901.279 E(ANGL)=1820.328 | | E(DIHE)=1354.386 E(IMPR)=165.009 E(VDW )=557.682 E(ELEC)=-13896.767 | | E(HARM)=0.000 E(CDIH)=14.754 E(NCS )=0.000 E(NOE )=57.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1983.912 E(kin)=6072.286 temperature=499.790 | | Etotal =-8056.199 grad(E)=34.740 E(BOND)=1875.711 E(ANGL)=1758.798 | | E(DIHE)=1370.864 E(IMPR)=158.559 E(VDW )=556.643 E(ELEC)=-13855.282 | | E(HARM)=0.000 E(CDIH)=19.055 E(NCS )=0.000 E(NOE )=59.454 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.924 E(kin)=48.142 temperature=3.962 | | Etotal =55.856 grad(E)=0.307 E(BOND)=43.310 E(ANGL)=33.062 | | E(DIHE)=19.179 E(IMPR)=6.885 E(VDW )=31.644 E(ELEC)=45.132 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=5.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1437.668 E(kin)=6094.415 temperature=501.611 | | Etotal =-7532.083 grad(E)=35.324 E(BOND)=1931.029 E(ANGL)=1745.353 | | E(DIHE)=1438.251 E(IMPR)=148.220 E(VDW )=494.083 E(ELEC)=-13371.086 | | E(HARM)=0.000 E(CDIH)=14.361 E(NCS )=0.000 E(NOE )=67.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=512.023 E(kin)=60.426 temperature=4.973 | | Etotal =504.826 grad(E)=0.818 E(BOND)=86.527 E(ANGL)=50.120 | | E(DIHE)=91.731 E(IMPR)=16.464 E(VDW )=90.428 E(ELEC)=418.820 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=13.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2025.851 E(kin)=6045.887 temperature=497.617 | | Etotal =-8071.738 grad(E)=34.295 E(BOND)=1889.104 E(ANGL)=1777.972 | | E(DIHE)=1377.959 E(IMPR)=164.814 E(VDW )=496.914 E(ELEC)=-13845.099 | | E(HARM)=0.000 E(CDIH)=12.887 E(NCS )=0.000 E(NOE )=53.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2035.885 E(kin)=6082.224 temperature=500.608 | | Etotal =-8118.109 grad(E)=34.628 E(BOND)=1868.584 E(ANGL)=1782.347 | | E(DIHE)=1362.355 E(IMPR)=165.454 E(VDW )=535.348 E(ELEC)=-13910.449 | | E(HARM)=0.000 E(CDIH)=14.492 E(NCS )=0.000 E(NOE )=63.760 | | 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)=32.485 E(kin)=48.437 temperature=3.987 | | Etotal =48.193 grad(E)=0.319 E(BOND)=46.457 E(ANGL)=29.231 | | E(DIHE)=5.739 E(IMPR)=5.251 E(VDW )=21.738 E(ELEC)=40.519 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=9.139 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1492.051 E(kin)=6093.307 temperature=501.520 | | Etotal =-7585.358 grad(E)=35.261 E(BOND)=1925.352 E(ANGL)=1748.716 | | E(DIHE)=1431.352 E(IMPR)=149.787 E(VDW )=497.834 E(ELEC)=-13420.119 | | E(HARM)=0.000 E(CDIH)=14.373 E(NCS )=0.000 E(NOE )=67.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=517.693 E(kin)=59.539 temperature=4.900 | | Etotal =510.171 grad(E)=0.811 E(BOND)=85.585 E(ANGL)=49.744 | | E(DIHE)=90.159 E(IMPR)=16.537 E(VDW )=87.278 E(ELEC)=428.551 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=12.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2083.052 E(kin)=6153.137 temperature=506.444 | | Etotal =-8236.189 grad(E)=34.164 E(BOND)=1861.274 E(ANGL)=1714.258 | | E(DIHE)=1365.434 E(IMPR)=161.533 E(VDW )=461.964 E(ELEC)=-13883.580 | | E(HARM)=0.000 E(CDIH)=16.152 E(NCS )=0.000 E(NOE )=66.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1995.527 E(kin)=6084.979 temperature=500.834 | | Etotal =-8080.506 grad(E)=34.640 E(BOND)=1859.925 E(ANGL)=1782.598 | | E(DIHE)=1373.417 E(IMPR)=160.613 E(VDW )=483.027 E(ELEC)=-13823.714 | | E(HARM)=0.000 E(CDIH)=14.171 E(NCS )=0.000 E(NOE )=69.457 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.790 E(kin)=49.130 temperature=4.044 | | Etotal =64.731 grad(E)=0.373 E(BOND)=42.701 E(ANGL)=34.599 | | E(DIHE)=6.493 E(IMPR)=4.801 E(VDW )=31.703 E(ELEC)=42.155 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=8.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1534.008 E(kin)=6092.613 temperature=501.463 | | Etotal =-7626.620 grad(E)=35.209 E(BOND)=1919.900 E(ANGL)=1751.540 | | E(DIHE)=1426.524 E(IMPR)=150.689 E(VDW )=496.600 E(ELEC)=-13453.752 | | E(HARM)=0.000 E(CDIH)=14.356 E(NCS )=0.000 E(NOE )=67.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=514.883 E(kin)=58.787 temperature=4.839 | | Etotal =507.605 grad(E)=0.802 E(BOND)=84.814 E(ANGL)=49.555 | | E(DIHE)=87.814 E(IMPR)=16.173 E(VDW )=84.162 E(ELEC)=425.373 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=12.499 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2017.158 E(kin)=6097.156 temperature=501.837 | | Etotal =-8114.314 grad(E)=34.820 E(BOND)=1923.965 E(ANGL)=1738.823 | | E(DIHE)=1354.750 E(IMPR)=184.440 E(VDW )=459.720 E(ELEC)=-13855.693 | | E(HARM)=0.000 E(CDIH)=12.112 E(NCS )=0.000 E(NOE )=67.569 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2061.134 E(kin)=6065.868 temperature=499.261 | | Etotal =-8127.002 grad(E)=34.607 E(BOND)=1855.402 E(ANGL)=1756.737 | | E(DIHE)=1363.745 E(IMPR)=169.646 E(VDW )=419.111 E(ELEC)=-13769.993 | | E(HARM)=0.000 E(CDIH)=14.333 E(NCS )=0.000 E(NOE )=64.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.339 E(kin)=54.068 temperature=4.450 | | Etotal =79.892 grad(E)=0.343 E(BOND)=44.392 E(ANGL)=48.335 | | E(DIHE)=4.275 E(IMPR)=5.704 E(VDW )=35.193 E(ELEC)=65.349 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=4.708 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1574.556 E(kin)=6090.556 temperature=501.293 | | Etotal =-7665.111 grad(E)=35.163 E(BOND)=1914.939 E(ANGL)=1751.940 | | E(DIHE)=1421.695 E(IMPR)=152.147 E(VDW )=490.640 E(ELEC)=-13478.078 | | E(HARM)=0.000 E(CDIH)=14.354 E(NCS )=0.000 E(NOE )=67.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=514.539 E(kin)=58.871 temperature=4.845 | | Etotal =506.075 grad(E)=0.793 E(BOND)=84.184 E(ANGL)=49.481 | | E(DIHE)=86.019 E(IMPR)=16.415 E(VDW )=84.024 E(ELEC)=417.676 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=12.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2156.660 E(kin)=6068.344 temperature=499.465 | | Etotal =-8225.005 grad(E)=34.527 E(BOND)=1814.415 E(ANGL)=1793.581 | | E(DIHE)=1345.821 E(IMPR)=162.264 E(VDW )=511.524 E(ELEC)=-13946.142 | | E(HARM)=0.000 E(CDIH)=25.343 E(NCS )=0.000 E(NOE )=68.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2120.752 E(kin)=6091.375 temperature=501.361 | | Etotal =-8212.127 grad(E)=34.572 E(BOND)=1865.890 E(ANGL)=1761.114 | | E(DIHE)=1350.827 E(IMPR)=161.609 E(VDW )=496.014 E(ELEC)=-13920.152 | | E(HARM)=0.000 E(CDIH)=14.318 E(NCS )=0.000 E(NOE )=58.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.377 E(kin)=43.218 temperature=3.557 | | Etotal =45.390 grad(E)=0.247 E(BOND)=38.612 E(ANGL)=27.365 | | E(DIHE)=5.615 E(IMPR)=7.951 E(VDW )=38.014 E(ELEC)=52.868 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=5.202 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1613.570 E(kin)=6090.614 temperature=501.298 | | Etotal =-7704.184 grad(E)=35.121 E(BOND)=1911.435 E(ANGL)=1752.595 | | E(DIHE)=1416.633 E(IMPR)=152.823 E(VDW )=491.024 E(ELEC)=-13509.655 | | E(HARM)=0.000 E(CDIH)=14.352 E(NCS )=0.000 E(NOE )=66.609 | | 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 700 steps ----------------------- | E(kin)+E(total)=515.503 E(kin)=57.893 temperature=4.765 | | Etotal =507.752 grad(E)=0.782 E(BOND)=82.746 E(ANGL)=48.297 | | E(DIHE)=84.889 E(IMPR)=16.145 E(VDW )=81.614 E(ELEC)=418.514 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=11.984 | | 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 476137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2178.801 E(kin)=6020.044 temperature=495.490 | | Etotal =-8198.844 grad(E)=34.822 E(BOND)=1855.721 E(ANGL)=1815.106 | | E(DIHE)=1366.021 E(IMPR)=160.305 E(VDW )=338.768 E(ELEC)=-13811.194 | | E(HARM)=0.000 E(CDIH)=16.964 E(NCS )=0.000 E(NOE )=59.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2191.507 E(kin)=6077.418 temperature=500.212 | | Etotal =-8268.925 grad(E)=34.445 E(BOND)=1853.704 E(ANGL)=1750.629 | | E(DIHE)=1359.771 E(IMPR)=159.503 E(VDW )=425.725 E(ELEC)=-13891.467 | | E(HARM)=0.000 E(CDIH)=16.648 E(NCS )=0.000 E(NOE )=56.563 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.264 E(kin)=48.607 temperature=4.001 | | Etotal =51.862 grad(E)=0.414 E(BOND)=43.155 E(ANGL)=26.884 | | E(DIHE)=8.054 E(IMPR)=4.441 E(VDW )=37.480 E(ELEC)=53.855 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=7.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1652.099 E(kin)=6089.734 temperature=501.226 | | Etotal =-7741.833 grad(E)=35.076 E(BOND)=1907.586 E(ANGL)=1752.464 | | E(DIHE)=1412.842 E(IMPR)=153.269 E(VDW )=486.670 E(ELEC)=-13535.109 | | E(HARM)=0.000 E(CDIH)=14.505 E(NCS )=0.000 E(NOE )=65.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=518.510 E(kin)=57.416 temperature=4.726 | | Etotal =510.538 grad(E)=0.781 E(BOND)=81.987 E(ANGL)=47.175 | | E(DIHE)=83.254 E(IMPR)=15.728 E(VDW )=81.091 E(ELEC)=415.621 | | E(HARM)=0.000 E(CDIH)=4.857 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 478946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2060.527 E(kin)=5997.488 temperature=493.633 | | Etotal =-8058.015 grad(E)=34.930 E(BOND)=1844.336 E(ANGL)=1766.432 | | E(DIHE)=1328.058 E(IMPR)=141.518 E(VDW )=455.461 E(ELEC)=-13689.574 | | E(HARM)=0.000 E(CDIH)=14.965 E(NCS )=0.000 E(NOE )=80.790 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2148.570 E(kin)=6058.921 temperature=498.690 | | Etotal =-8207.491 grad(E)=34.515 E(BOND)=1855.030 E(ANGL)=1725.491 | | E(DIHE)=1360.761 E(IMPR)=149.430 E(VDW )=407.421 E(ELEC)=-13788.708 | | E(HARM)=0.000 E(CDIH)=13.092 E(NCS )=0.000 E(NOE )=69.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.399 E(kin)=40.682 temperature=3.348 | | Etotal =63.518 grad(E)=0.391 E(BOND)=34.164 E(ANGL)=40.104 | | E(DIHE)=14.058 E(IMPR)=8.258 E(VDW )=32.806 E(ELEC)=51.830 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=6.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1683.128 E(kin)=6087.809 temperature=501.067 | | Etotal =-7770.937 grad(E)=35.041 E(BOND)=1904.302 E(ANGL)=1750.778 | | E(DIHE)=1409.587 E(IMPR)=153.029 E(VDW )=481.717 E(ELEC)=-13550.959 | | E(HARM)=0.000 E(CDIH)=14.417 E(NCS )=0.000 E(NOE )=66.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=516.304 E(kin)=57.005 temperature=4.692 | | Etotal =507.263 grad(E)=0.775 E(BOND)=80.849 E(ANGL)=47.218 | | E(DIHE)=81.666 E(IMPR)=15.396 E(VDW )=81.240 E(ELEC)=407.285 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=11.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2176.014 E(kin)=6030.921 temperature=496.385 | | Etotal =-8206.935 grad(E)=34.897 E(BOND)=1858.295 E(ANGL)=1735.670 | | E(DIHE)=1304.017 E(IMPR)=152.664 E(VDW )=453.135 E(ELEC)=-13812.861 | | E(HARM)=0.000 E(CDIH)=13.597 E(NCS )=0.000 E(NOE )=88.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2109.236 E(kin)=6090.925 temperature=501.324 | | Etotal =-8200.161 grad(E)=34.580 E(BOND)=1852.165 E(ANGL)=1747.338 | | E(DIHE)=1315.144 E(IMPR)=154.624 E(VDW )=446.949 E(ELEC)=-13800.919 | | E(HARM)=0.000 E(CDIH)=13.876 E(NCS )=0.000 E(NOE )=70.662 | | 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)=56.463 E(kin)=38.773 temperature=3.191 | | Etotal =67.063 grad(E)=0.369 E(BOND)=39.568 E(ANGL)=34.865 | | E(DIHE)=7.445 E(IMPR)=4.859 E(VDW )=18.417 E(ELEC)=49.498 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=12.265 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1708.194 E(kin)=6087.992 temperature=501.082 | | Etotal =-7796.185 grad(E)=35.014 E(BOND)=1901.235 E(ANGL)=1750.576 | | E(DIHE)=1404.031 E(IMPR)=153.122 E(VDW )=479.672 E(ELEC)=-13565.662 | | E(HARM)=0.000 E(CDIH)=14.385 E(NCS )=0.000 E(NOE )=66.456 | | 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 850 steps ----------------------- | E(kin)+E(total)=511.008 E(kin)=56.102 temperature=4.618 | | Etotal =502.637 grad(E)=0.765 E(BOND)=79.967 E(ANGL)=46.590 | | E(DIHE)=82.305 E(IMPR)=14.988 E(VDW )=79.364 E(ELEC)=399.658 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=11.851 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2258.040 E(kin)=6062.837 temperature=499.012 | | Etotal =-8320.877 grad(E)=34.884 E(BOND)=1818.711 E(ANGL)=1706.514 | | E(DIHE)=1324.890 E(IMPR)=158.051 E(VDW )=404.283 E(ELEC)=-13804.833 | | E(HARM)=0.000 E(CDIH)=12.932 E(NCS )=0.000 E(NOE )=58.575 | | 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)=-2196.234 E(kin)=6086.084 temperature=500.925 | | Etotal =-8282.319 grad(E)=34.509 E(BOND)=1843.004 E(ANGL)=1723.052 | | E(DIHE)=1328.881 E(IMPR)=152.618 E(VDW )=436.735 E(ELEC)=-13849.745 | | E(HARM)=0.000 E(CDIH)=13.238 E(NCS )=0.000 E(NOE )=69.898 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.620 E(kin)=35.174 temperature=2.895 | | Etotal =48.048 grad(E)=0.343 E(BOND)=33.332 E(ANGL)=30.462 | | E(DIHE)=8.196 E(IMPR)=4.922 E(VDW )=33.486 E(ELEC)=64.909 | | E(HARM)=0.000 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=8.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1735.307 E(kin)=6087.886 temperature=501.074 | | Etotal =-7823.193 grad(E)=34.986 E(BOND)=1898.000 E(ANGL)=1749.047 | | E(DIHE)=1399.856 E(IMPR)=153.094 E(VDW )=477.287 E(ELEC)=-13581.445 | | E(HARM)=0.000 E(CDIH)=14.321 E(NCS )=0.000 E(NOE )=66.647 | | 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 900 steps ----------------------- | E(kin)+E(total)=509.073 E(kin)=55.150 temperature=4.539 | | Etotal =501.135 grad(E)=0.757 E(BOND)=79.241 E(ANGL)=46.274 | | E(DIHE)=81.840 E(IMPR)=14.612 E(VDW )=78.152 E(ELEC)=394.108 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=11.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2219.429 E(kin)=6029.207 temperature=496.244 | | Etotal =-8248.636 grad(E)=35.090 E(BOND)=1854.927 E(ANGL)=1738.804 | | E(DIHE)=1307.350 E(IMPR)=156.271 E(VDW )=363.192 E(ELEC)=-13745.990 | | E(HARM)=0.000 E(CDIH)=9.190 E(NCS )=0.000 E(NOE )=67.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2250.688 E(kin)=6069.809 temperature=499.586 | | Etotal =-8320.498 grad(E)=34.460 E(BOND)=1841.648 E(ANGL)=1692.964 | | E(DIHE)=1307.088 E(IMPR)=160.175 E(VDW )=432.407 E(ELEC)=-13833.569 | | E(HARM)=0.000 E(CDIH)=14.632 E(NCS )=0.000 E(NOE )=64.158 | | 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)=23.526 E(kin)=41.570 temperature=3.421 | | Etotal =46.739 grad(E)=0.351 E(BOND)=26.358 E(ANGL)=34.258 | | E(DIHE)=11.792 E(IMPR)=6.034 E(VDW )=48.378 E(ELEC)=67.280 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=12.501 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1762.432 E(kin)=6086.935 temperature=500.995 | | Etotal =-7849.367 grad(E)=34.958 E(BOND)=1895.034 E(ANGL)=1746.095 | | E(DIHE)=1394.974 E(IMPR)=153.467 E(VDW )=474.925 E(ELEC)=-13594.714 | | E(HARM)=0.000 E(CDIH)=14.337 E(NCS )=0.000 E(NOE )=66.516 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=508.713 E(kin)=54.668 temperature=4.500 | | Etotal =500.365 grad(E)=0.750 E(BOND)=78.380 E(ANGL)=47.405 | | E(DIHE)=82.351 E(IMPR)=14.377 E(VDW )=77.524 E(ELEC)=388.013 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=11.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2221.354 E(kin)=6030.620 temperature=496.360 | | Etotal =-8251.974 grad(E)=35.194 E(BOND)=1862.046 E(ANGL)=1732.967 | | E(DIHE)=1352.992 E(IMPR)=139.675 E(VDW )=313.877 E(ELEC)=-13735.730 | | E(HARM)=0.000 E(CDIH)=13.752 E(NCS )=0.000 E(NOE )=68.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2208.857 E(kin)=6075.939 temperature=500.090 | | Etotal =-8284.796 grad(E)=34.524 E(BOND)=1842.014 E(ANGL)=1718.380 | | E(DIHE)=1329.848 E(IMPR)=148.598 E(VDW )=344.941 E(ELEC)=-13751.147 | | E(HARM)=0.000 E(CDIH)=15.774 E(NCS )=0.000 E(NOE )=66.796 | | 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)=34.033 E(kin)=47.288 temperature=3.892 | | Etotal =56.373 grad(E)=0.389 E(BOND)=30.746 E(ANGL)=39.948 | | E(DIHE)=11.682 E(IMPR)=4.577 E(VDW )=23.033 E(ELEC)=30.854 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=5.460 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1784.753 E(kin)=6086.385 temperature=500.950 | | Etotal =-7871.138 grad(E)=34.936 E(BOND)=1892.383 E(ANGL)=1744.709 | | E(DIHE)=1391.718 E(IMPR)=153.224 E(VDW )=468.425 E(ELEC)=-13602.536 | | E(HARM)=0.000 E(CDIH)=14.409 E(NCS )=0.000 E(NOE )=66.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=505.346 E(kin)=54.376 temperature=4.476 | | Etotal =497.002 grad(E)=0.742 E(BOND)=77.570 E(ANGL)=47.446 | | E(DIHE)=81.553 E(IMPR)=14.090 E(VDW )=80.861 E(ELEC)=379.785 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=11.555 | | 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 488090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2216.140 E(kin)=6076.403 temperature=500.128 | | Etotal =-8292.543 grad(E)=34.233 E(BOND)=1804.304 E(ANGL)=1724.444 | | E(DIHE)=1326.601 E(IMPR)=143.274 E(VDW )=405.100 E(ELEC)=-13765.126 | | E(HARM)=0.000 E(CDIH)=17.023 E(NCS )=0.000 E(NOE )=51.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2145.839 E(kin)=6073.839 temperature=499.917 | | Etotal =-8219.678 grad(E)=34.607 E(BOND)=1855.420 E(ANGL)=1719.137 | | E(DIHE)=1340.416 E(IMPR)=143.731 E(VDW )=391.912 E(ELEC)=-13744.789 | | E(HARM)=0.000 E(CDIH)=13.425 E(NCS )=0.000 E(NOE )=61.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.340 E(kin)=53.514 temperature=4.405 | | Etotal =64.814 grad(E)=0.431 E(BOND)=25.608 E(ANGL)=45.032 | | E(DIHE)=10.888 E(IMPR)=3.756 E(VDW )=37.556 E(ELEC)=45.215 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=8.295 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1801.948 E(kin)=6085.787 temperature=500.901 | | Etotal =-7887.735 grad(E)=34.920 E(BOND)=1890.623 E(ANGL)=1743.491 | | E(DIHE)=1389.275 E(IMPR)=152.772 E(VDW )=464.782 E(ELEC)=-13609.310 | | E(HARM)=0.000 E(CDIH)=14.362 E(NCS )=0.000 E(NOE )=66.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=499.215 E(kin)=54.401 temperature=4.478 | | Etotal =490.875 grad(E)=0.734 E(BOND)=76.314 E(ANGL)=47.646 | | E(DIHE)=80.369 E(IMPR)=13.922 E(VDW )=80.993 E(ELEC)=371.999 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=11.480 | | 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 488804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2217.131 E(kin)=6053.303 temperature=498.227 | | Etotal =-8270.434 grad(E)=34.273 E(BOND)=1863.605 E(ANGL)=1686.664 | | E(DIHE)=1303.432 E(IMPR)=138.903 E(VDW )=293.945 E(ELEC)=-13639.171 | | E(HARM)=0.000 E(CDIH)=12.118 E(NCS )=0.000 E(NOE )=70.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2146.247 E(kin)=6073.260 temperature=499.870 | | Etotal =-8219.507 grad(E)=34.668 E(BOND)=1856.702 E(ANGL)=1698.635 | | E(DIHE)=1313.822 E(IMPR)=144.660 E(VDW )=303.425 E(ELEC)=-13616.199 | | E(HARM)=0.000 E(CDIH)=14.012 E(NCS )=0.000 E(NOE )=65.435 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.247 E(kin)=57.970 temperature=4.771 | | Etotal =62.656 grad(E)=0.457 E(BOND)=30.217 E(ANGL)=51.277 | | E(DIHE)=10.314 E(IMPR)=6.914 E(VDW )=49.852 E(ELEC)=64.618 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=6.639 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1817.598 E(kin)=6085.218 temperature=500.854 | | Etotal =-7902.816 grad(E)=34.909 E(BOND)=1889.081 E(ANGL)=1741.452 | | E(DIHE)=1385.845 E(IMPR)=152.403 E(VDW )=457.447 E(ELEC)=-13609.623 | | E(HARM)=0.000 E(CDIH)=14.347 E(NCS )=0.000 E(NOE )=66.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=493.036 E(kin)=54.631 temperature=4.496 | | Etotal =484.727 grad(E)=0.725 E(BOND)=75.170 E(ANGL)=48.721 | | E(DIHE)=80.109 E(IMPR)=13.786 E(VDW )=86.627 E(ELEC)=363.710 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=11.307 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 488344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2142.536 E(kin)=6107.842 temperature=502.716 | | Etotal =-8250.378 grad(E)=33.980 E(BOND)=1818.840 E(ANGL)=1706.963 | | E(DIHE)=1317.964 E(IMPR)=145.421 E(VDW )=223.213 E(ELEC)=-13536.819 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=68.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2187.288 E(kin)=6066.904 temperature=499.347 | | Etotal =-8254.192 grad(E)=34.672 E(BOND)=1856.065 E(ANGL)=1684.239 | | E(DIHE)=1311.149 E(IMPR)=149.919 E(VDW )=270.435 E(ELEC)=-13610.577 | | E(HARM)=0.000 E(CDIH)=14.995 E(NCS )=0.000 E(NOE )=69.583 | | 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)=25.196 E(kin)=37.053 temperature=3.050 | | Etotal =45.562 grad(E)=0.296 E(BOND)=28.575 E(ANGL)=37.815 | | E(DIHE)=9.812 E(IMPR)=6.338 E(VDW )=26.996 E(ELEC)=42.501 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=6.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1833.671 E(kin)=6084.422 temperature=500.788 | | Etotal =-7918.093 grad(E)=34.899 E(BOND)=1887.645 E(ANGL)=1738.965 | | E(DIHE)=1382.597 E(IMPR)=152.295 E(VDW )=449.316 E(ELEC)=-13609.665 | | E(HARM)=0.000 E(CDIH)=14.375 E(NCS )=0.000 E(NOE )=66.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=488.085 E(kin)=54.115 temperature=4.454 | | Etotal =479.551 grad(E)=0.714 E(BOND)=74.065 E(ANGL)=49.688 | | E(DIHE)=79.841 E(IMPR)=13.557 E(VDW )=93.081 E(ELEC)=355.826 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=11.158 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2046.987 E(kin)=6047.580 temperature=497.756 | | Etotal =-8094.566 grad(E)=34.740 E(BOND)=1900.550 E(ANGL)=1754.099 | | E(DIHE)=1346.226 E(IMPR)=146.476 E(VDW )=228.202 E(ELEC)=-13557.285 | | E(HARM)=0.000 E(CDIH)=14.755 E(NCS )=0.000 E(NOE )=72.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2097.809 E(kin)=6062.248 temperature=498.963 | | Etotal =-8160.057 grad(E)=34.846 E(BOND)=1866.328 E(ANGL)=1737.264 | | E(DIHE)=1329.036 E(IMPR)=146.271 E(VDW )=240.559 E(ELEC)=-13565.708 | | E(HARM)=0.000 E(CDIH)=14.090 E(NCS )=0.000 E(NOE )=72.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.476 E(kin)=45.994 temperature=3.786 | | Etotal =51.681 grad(E)=0.300 E(BOND)=44.181 E(ANGL)=39.931 | | E(DIHE)=14.776 E(IMPR)=4.853 E(VDW )=21.664 E(ELEC)=53.279 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=2.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1844.677 E(kin)=6083.498 temperature=500.712 | | Etotal =-7928.175 grad(E)=34.896 E(BOND)=1886.757 E(ANGL)=1738.894 | | E(DIHE)=1380.366 E(IMPR)=152.044 E(VDW )=440.618 E(ELEC)=-13607.833 | | E(HARM)=0.000 E(CDIH)=14.363 E(NCS )=0.000 E(NOE )=66.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=480.739 E(kin)=53.983 temperature=4.443 | | Etotal =472.055 grad(E)=0.701 E(BOND)=73.188 E(ANGL)=49.321 | | E(DIHE)=78.947 E(IMPR)=13.363 E(VDW )=100.314 E(ELEC)=348.614 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=10.995 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2087.246 E(kin)=6117.300 temperature=503.494 | | Etotal =-8204.546 grad(E)=34.431 E(BOND)=1870.462 E(ANGL)=1669.637 | | E(DIHE)=1329.897 E(IMPR)=158.497 E(VDW )=295.240 E(ELEC)=-13597.504 | | E(HARM)=0.000 E(CDIH)=13.825 E(NCS )=0.000 E(NOE )=55.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2057.385 E(kin)=6081.552 temperature=500.552 | | Etotal =-8138.937 grad(E)=34.888 E(BOND)=1865.965 E(ANGL)=1720.061 | | E(DIHE)=1342.256 E(IMPR)=157.809 E(VDW )=242.058 E(ELEC)=-13539.661 | | E(HARM)=0.000 E(CDIH)=15.572 E(NCS )=0.000 E(NOE )=57.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.349 E(kin)=44.595 temperature=3.670 | | Etotal =50.201 grad(E)=0.397 E(BOND)=37.031 E(ANGL)=29.949 | | E(DIHE)=6.365 E(IMPR)=4.840 E(VDW )=55.704 E(ELEC)=52.183 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=8.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1853.185 E(kin)=6083.420 temperature=500.706 | | Etotal =-7936.605 grad(E)=34.896 E(BOND)=1885.926 E(ANGL)=1738.141 | | E(DIHE)=1378.841 E(IMPR)=152.274 E(VDW )=432.676 E(ELEC)=-13605.106 | | E(HARM)=0.000 E(CDIH)=14.411 E(NCS )=0.000 E(NOE )=66.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=472.892 E(kin)=53.640 temperature=4.415 | | Etotal =464.467 grad(E)=0.692 E(BOND)=72.206 E(ANGL)=48.834 | | E(DIHE)=77.722 E(IMPR)=13.177 E(VDW )=106.294 E(ELEC)=341.991 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=11.057 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2105.707 E(kin)=6042.450 temperature=497.334 | | Etotal =-8148.157 grad(E)=34.558 E(BOND)=1879.327 E(ANGL)=1758.789 | | E(DIHE)=1360.384 E(IMPR)=151.039 E(VDW )=291.528 E(ELEC)=-13657.201 | | E(HARM)=0.000 E(CDIH)=9.200 E(NCS )=0.000 E(NOE )=58.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2140.831 E(kin)=6075.785 temperature=500.078 | | Etotal =-8216.616 grad(E)=34.668 E(BOND)=1850.767 E(ANGL)=1699.862 | | E(DIHE)=1338.069 E(IMPR)=150.838 E(VDW )=276.512 E(ELEC)=-13610.877 | | E(HARM)=0.000 E(CDIH)=14.139 E(NCS )=0.000 E(NOE )=64.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.480 E(kin)=44.352 temperature=3.650 | | Etotal =51.709 grad(E)=0.360 E(BOND)=31.974 E(ANGL)=39.785 | | E(DIHE)=11.134 E(IMPR)=7.074 E(VDW )=27.930 E(ELEC)=44.457 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=7.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1864.249 E(kin)=6083.126 temperature=500.682 | | Etotal =-7947.375 grad(E)=34.887 E(BOND)=1884.573 E(ANGL)=1736.668 | | E(DIHE)=1377.273 E(IMPR)=152.219 E(VDW )=426.670 E(ELEC)=-13605.328 | | E(HARM)=0.000 E(CDIH)=14.401 E(NCS )=0.000 E(NOE )=66.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=467.040 E(kin)=53.333 temperature=4.390 | | Etotal =458.731 grad(E)=0.684 E(BOND)=71.402 E(ANGL)=49.072 | | E(DIHE)=76.647 E(IMPR)=12.998 E(VDW )=108.608 E(ELEC)=335.465 | | E(HARM)=0.000 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=10.938 | | 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 486107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2087.102 E(kin)=6056.359 temperature=498.479 | | Etotal =-8143.461 grad(E)=35.152 E(BOND)=1889.473 E(ANGL)=1743.139 | | E(DIHE)=1333.389 E(IMPR)=163.269 E(VDW )=282.032 E(ELEC)=-13632.766 | | E(HARM)=0.000 E(CDIH)=10.818 E(NCS )=0.000 E(NOE )=67.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2071.709 E(kin)=6074.158 temperature=499.944 | | Etotal =-8145.867 grad(E)=34.839 E(BOND)=1863.924 E(ANGL)=1756.575 | | E(DIHE)=1353.126 E(IMPR)=149.721 E(VDW )=253.607 E(ELEC)=-13598.445 | | E(HARM)=0.000 E(CDIH)=14.065 E(NCS )=0.000 E(NOE )=61.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.079 E(kin)=36.984 temperature=3.044 | | Etotal =40.124 grad(E)=0.261 E(BOND)=24.459 E(ANGL)=29.946 | | E(DIHE)=14.287 E(IMPR)=5.040 E(VDW )=18.067 E(ELEC)=39.564 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=6.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1871.932 E(kin)=6082.794 temperature=500.654 | | Etotal =-7954.727 grad(E)=34.886 E(BOND)=1883.809 E(ANGL)=1737.406 | | E(DIHE)=1376.379 E(IMPR)=152.127 E(VDW )=420.260 E(ELEC)=-13605.073 | | E(HARM)=0.000 E(CDIH)=14.388 E(NCS )=0.000 E(NOE )=65.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=460.000 E(kin)=52.845 temperature=4.350 | | Etotal =451.780 grad(E)=0.673 E(BOND)=70.333 E(ANGL)=48.644 | | E(DIHE)=75.402 E(IMPR)=12.801 E(VDW )=111.531 E(ELEC)=329.285 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=10.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2130.148 E(kin)=6106.907 temperature=502.639 | | Etotal =-8237.055 grad(E)=34.818 E(BOND)=1853.936 E(ANGL)=1692.645 | | E(DIHE)=1350.764 E(IMPR)=156.867 E(VDW )=344.436 E(ELEC)=-13710.532 | | E(HARM)=0.000 E(CDIH)=12.278 E(NCS )=0.000 E(NOE )=62.550 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2126.656 E(kin)=6081.310 temperature=500.532 | | Etotal =-8207.966 grad(E)=34.797 E(BOND)=1856.081 E(ANGL)=1703.720 | | E(DIHE)=1332.008 E(IMPR)=162.497 E(VDW )=308.958 E(ELEC)=-13646.664 | | E(HARM)=0.000 E(CDIH)=13.993 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 50 steps ----------------------- | E(kin)+E(total)=19.623 E(kin)=34.011 temperature=2.799 | | Etotal =34.015 grad(E)=0.215 E(BOND)=25.633 E(ANGL)=26.833 | | E(DIHE)=6.562 E(IMPR)=4.917 E(VDW )=18.264 E(ELEC)=24.941 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=2.656 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1881.030 E(kin)=6082.741 temperature=500.650 | | Etotal =-7963.771 grad(E)=34.882 E(BOND)=1882.818 E(ANGL)=1736.203 | | E(DIHE)=1374.794 E(IMPR)=152.497 E(VDW )=416.285 E(ELEC)=-13606.559 | | E(HARM)=0.000 E(CDIH)=14.374 E(NCS )=0.000 E(NOE )=65.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=454.193 E(kin)=52.290 temperature=4.304 | | Etotal =446.168 grad(E)=0.662 E(BOND)=69.427 E(ANGL)=48.441 | | E(DIHE)=74.510 E(IMPR)=12.750 E(VDW )=111.505 E(ELEC)=323.478 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=10.685 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2119.991 E(kin)=6037.138 temperature=496.897 | | Etotal =-8157.129 grad(E)=35.292 E(BOND)=1921.876 E(ANGL)=1724.116 | | E(DIHE)=1327.020 E(IMPR)=159.185 E(VDW )=305.923 E(ELEC)=-13667.980 | | E(HARM)=0.000 E(CDIH)=12.005 E(NCS )=0.000 E(NOE )=60.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2155.807 E(kin)=6072.296 temperature=499.790 | | Etotal =-8228.103 grad(E)=34.846 E(BOND)=1865.410 E(ANGL)=1684.962 | | E(DIHE)=1335.027 E(IMPR)=161.108 E(VDW )=335.863 E(ELEC)=-13684.532 | | E(HARM)=0.000 E(CDIH)=14.614 E(NCS )=0.000 E(NOE )=59.444 | | 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)=20.150 E(kin)=25.302 temperature=2.083 | | Etotal =32.927 grad(E)=0.167 E(BOND)=25.841 E(ANGL)=27.915 | | E(DIHE)=16.245 E(IMPR)=7.458 E(VDW )=26.755 E(ELEC)=44.966 | | E(HARM)=0.000 E(CDIH)=5.854 E(NCS )=0.000 E(NOE )=4.844 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1890.505 E(kin)=6082.381 temperature=500.620 | | Etotal =-7972.886 grad(E)=34.881 E(BOND)=1882.218 E(ANGL)=1734.436 | | E(DIHE)=1373.423 E(IMPR)=152.794 E(VDW )=413.512 E(ELEC)=-13609.247 | | E(HARM)=0.000 E(CDIH)=14.382 E(NCS )=0.000 E(NOE )=65.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=449.117 E(kin)=51.630 temperature=4.250 | | Etotal =441.095 grad(E)=0.651 E(BOND)=68.461 E(ANGL)=48.784 | | E(DIHE)=73.635 E(IMPR)=12.703 E(VDW )=110.656 E(ELEC)=318.279 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=10.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2163.546 E(kin)=6135.319 temperature=504.978 | | Etotal =-8298.865 grad(E)=34.484 E(BOND)=1865.273 E(ANGL)=1665.602 | | E(DIHE)=1320.238 E(IMPR)=155.060 E(VDW )=272.707 E(ELEC)=-13658.123 | | E(HARM)=0.000 E(CDIH)=6.490 E(NCS )=0.000 E(NOE )=73.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2135.020 E(kin)=6081.502 temperature=500.548 | | Etotal =-8216.522 grad(E)=34.920 E(BOND)=1872.543 E(ANGL)=1673.719 | | E(DIHE)=1318.732 E(IMPR)=154.418 E(VDW )=295.137 E(ELEC)=-13607.106 | | E(HARM)=0.000 E(CDIH)=13.485 E(NCS )=0.000 E(NOE )=62.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.833 E(kin)=41.726 temperature=3.434 | | Etotal =50.501 grad(E)=0.331 E(BOND)=33.833 E(ANGL)=32.054 | | E(DIHE)=6.603 E(IMPR)=3.446 E(VDW )=32.603 E(ELEC)=35.654 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=7.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1898.655 E(kin)=6082.352 temperature=500.618 | | Etotal =-7981.007 grad(E)=34.882 E(BOND)=1881.895 E(ANGL)=1732.412 | | E(DIHE)=1371.600 E(IMPR)=152.848 E(VDW )=409.566 E(ELEC)=-13609.176 | | E(HARM)=0.000 E(CDIH)=14.353 E(NCS )=0.000 E(NOE )=65.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=443.777 E(kin)=51.331 temperature=4.225 | | Etotal =435.979 grad(E)=0.643 E(BOND)=67.616 E(ANGL)=49.534 | | E(DIHE)=73.070 E(IMPR)=12.508 E(VDW )=111.011 E(ELEC)=312.998 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=10.524 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2188.945 E(kin)=5943.114 temperature=489.158 | | Etotal =-8132.059 grad(E)=35.449 E(BOND)=1944.958 E(ANGL)=1691.445 | | E(DIHE)=1325.583 E(IMPR)=149.003 E(VDW )=272.670 E(ELEC)=-13585.749 | | E(HARM)=0.000 E(CDIH)=11.952 E(NCS )=0.000 E(NOE )=58.079 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2198.770 E(kin)=6075.364 temperature=500.043 | | Etotal =-8274.134 grad(E)=34.808 E(BOND)=1862.452 E(ANGL)=1663.528 | | E(DIHE)=1318.769 E(IMPR)=145.192 E(VDW )=305.856 E(ELEC)=-13644.961 | | E(HARM)=0.000 E(CDIH)=11.179 E(NCS )=0.000 E(NOE )=63.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.334 E(kin)=46.632 temperature=3.838 | | Etotal =48.401 grad(E)=0.361 E(BOND)=33.980 E(ANGL)=35.986 | | E(DIHE)=10.571 E(IMPR)=5.950 E(VDW )=27.164 E(ELEC)=35.488 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=8.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1908.336 E(kin)=6082.126 temperature=500.599 | | Etotal =-7990.463 grad(E)=34.880 E(BOND)=1881.268 E(ANGL)=1730.190 | | E(DIHE)=1369.896 E(IMPR)=152.601 E(VDW )=406.220 E(ELEC)=-13610.330 | | E(HARM)=0.000 E(CDIH)=14.250 E(NCS )=0.000 E(NOE )=65.442 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=439.785 E(kin)=51.201 temperature=4.214 | | Etotal =432.092 grad(E)=0.636 E(BOND)=66.884 E(ANGL)=50.640 | | E(DIHE)=72.510 E(IMPR)=12.425 E(VDW )=110.840 E(ELEC)=308.039 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=10.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2125.516 E(kin)=6074.215 temperature=499.948 | | Etotal =-8199.731 grad(E)=34.916 E(BOND)=1885.343 E(ANGL)=1704.191 | | E(DIHE)=1313.143 E(IMPR)=155.134 E(VDW )=275.674 E(ELEC)=-13597.133 | | E(HARM)=0.000 E(CDIH)=7.845 E(NCS )=0.000 E(NOE )=56.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2139.443 E(kin)=6069.046 temperature=499.523 | | Etotal =-8208.489 grad(E)=34.956 E(BOND)=1859.798 E(ANGL)=1694.351 | | E(DIHE)=1306.222 E(IMPR)=151.350 E(VDW )=251.592 E(ELEC)=-13548.433 | | E(HARM)=0.000 E(CDIH)=13.421 E(NCS )=0.000 E(NOE )=63.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.324 E(kin)=40.877 temperature=3.364 | | Etotal =43.045 grad(E)=0.338 E(BOND)=28.052 E(ANGL)=27.752 | | E(DIHE)=12.588 E(IMPR)=5.105 E(VDW )=19.251 E(ELEC)=23.971 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=4.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1915.558 E(kin)=6081.718 temperature=500.566 | | Etotal =-7997.276 grad(E)=34.882 E(BOND)=1880.597 E(ANGL)=1729.070 | | E(DIHE)=1367.906 E(IMPR)=152.562 E(VDW )=401.388 E(ELEC)=-13608.396 | | E(HARM)=0.000 E(CDIH)=14.224 E(NCS )=0.000 E(NOE )=65.373 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=434.740 E(kin)=50.961 temperature=4.194 | | Etotal =427.043 grad(E)=0.629 E(BOND)=66.123 E(ANGL)=50.470 | | E(DIHE)=72.257 E(IMPR)=12.265 E(VDW )=112.415 E(ELEC)=303.408 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=10.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2069.695 E(kin)=6023.646 temperature=495.786 | | Etotal =-8093.342 grad(E)=35.558 E(BOND)=1930.529 E(ANGL)=1716.827 | | E(DIHE)=1305.584 E(IMPR)=148.175 E(VDW )=282.974 E(ELEC)=-13561.896 | | E(HARM)=0.000 E(CDIH)=14.087 E(NCS )=0.000 E(NOE )=70.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2141.438 E(kin)=6067.743 temperature=499.416 | | Etotal =-8209.181 grad(E)=35.001 E(BOND)=1866.285 E(ANGL)=1682.637 | | E(DIHE)=1317.045 E(IMPR)=151.310 E(VDW )=280.952 E(ELEC)=-13589.563 | | E(HARM)=0.000 E(CDIH)=16.069 E(NCS )=0.000 E(NOE )=66.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.275 E(kin)=33.454 temperature=2.753 | | Etotal =48.423 grad(E)=0.240 E(BOND)=30.338 E(ANGL)=29.541 | | E(DIHE)=7.621 E(IMPR)=3.842 E(VDW )=14.125 E(ELEC)=30.614 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=10.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1922.403 E(kin)=6081.294 temperature=500.531 | | Etotal =-8003.697 grad(E)=34.886 E(BOND)=1880.164 E(ANGL)=1727.663 | | E(DIHE)=1366.364 E(IMPR)=152.524 E(VDW )=397.739 E(ELEC)=-13607.825 | | E(HARM)=0.000 E(CDIH)=14.280 E(NCS )=0.000 E(NOE )=65.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=429.876 E(kin)=50.577 temperature=4.163 | | Etotal =422.173 grad(E)=0.621 E(BOND)=65.373 E(ANGL)=50.594 | | E(DIHE)=71.698 E(IMPR)=12.098 E(VDW )=112.634 E(ELEC)=298.841 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=10.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2122.447 E(kin)=6112.688 temperature=503.115 | | Etotal =-8235.135 grad(E)=34.543 E(BOND)=1860.633 E(ANGL)=1691.230 | | E(DIHE)=1323.401 E(IMPR)=162.834 E(VDW )=259.134 E(ELEC)=-13603.047 | | E(HARM)=0.000 E(CDIH)=17.077 E(NCS )=0.000 E(NOE )=53.603 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2084.166 E(kin)=6082.224 temperature=500.608 | | Etotal =-8166.391 grad(E)=35.043 E(BOND)=1876.405 E(ANGL)=1717.385 | | E(DIHE)=1320.088 E(IMPR)=149.166 E(VDW )=265.068 E(ELEC)=-13566.996 | | E(HARM)=0.000 E(CDIH)=14.325 E(NCS )=0.000 E(NOE )=58.167 | | 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)=31.686 E(kin)=40.180 temperature=3.307 | | Etotal =53.966 grad(E)=0.461 E(BOND)=32.558 E(ANGL)=29.798 | | E(DIHE)=5.188 E(IMPR)=8.225 E(VDW )=18.005 E(ELEC)=42.191 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=5.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1927.161 E(kin)=6081.321 temperature=500.533 | | Etotal =-8008.482 grad(E)=34.891 E(BOND)=1880.053 E(ANGL)=1727.361 | | E(DIHE)=1365.003 E(IMPR)=152.425 E(VDW )=393.837 E(ELEC)=-13606.624 | | E(HARM)=0.000 E(CDIH)=14.281 E(NCS )=0.000 E(NOE )=65.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=424.423 E(kin)=50.302 temperature=4.140 | | Etotal =416.929 grad(E)=0.618 E(BOND)=64.649 E(ANGL)=50.136 | | E(DIHE)=71.073 E(IMPR)=12.015 E(VDW )=113.249 E(ELEC)=294.583 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=10.318 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2105.205 E(kin)=6180.528 temperature=508.699 | | Etotal =-8285.733 grad(E)=33.824 E(BOND)=1851.936 E(ANGL)=1632.778 | | E(DIHE)=1330.703 E(IMPR)=150.587 E(VDW )=289.474 E(ELEC)=-13616.734 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=70.878 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2112.980 E(kin)=6072.988 temperature=499.847 | | Etotal =-8185.968 grad(E)=34.919 E(BOND)=1872.264 E(ANGL)=1719.482 | | E(DIHE)=1314.796 E(IMPR)=147.891 E(VDW )=266.232 E(ELEC)=-13574.912 | | E(HARM)=0.000 E(CDIH)=13.410 E(NCS )=0.000 E(NOE )=54.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.646 E(kin)=44.453 temperature=3.659 | | Etotal =50.015 grad(E)=0.552 E(BOND)=28.196 E(ANGL)=40.100 | | E(DIHE)=8.849 E(IMPR)=3.944 E(VDW )=12.879 E(ELEC)=25.668 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=6.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1932.470 E(kin)=6081.083 temperature=500.514 | | Etotal =-8013.553 grad(E)=34.891 E(BOND)=1879.831 E(ANGL)=1727.135 | | E(DIHE)=1363.569 E(IMPR)=152.296 E(VDW )=390.191 E(ELEC)=-13605.718 | | E(HARM)=0.000 E(CDIH)=14.257 E(NCS )=0.000 E(NOE )=64.887 | | 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 1750 steps ----------------------- | E(kin)+E(total)=419.467 E(kin)=50.163 temperature=4.129 | | Etotal =412.079 grad(E)=0.616 E(BOND)=63.910 E(ANGL)=49.895 | | E(DIHE)=70.564 E(IMPR)=11.885 E(VDW )=113.646 E(ELEC)=290.425 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=10.372 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2091.096 E(kin)=6153.885 temperature=506.506 | | Etotal =-8244.981 grad(E)=34.165 E(BOND)=1894.192 E(ANGL)=1619.263 | | E(DIHE)=1311.562 E(IMPR)=148.811 E(VDW )=241.022 E(ELEC)=-13544.552 | | E(HARM)=0.000 E(CDIH)=9.877 E(NCS )=0.000 E(NOE )=74.844 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2086.344 E(kin)=6073.340 temperature=499.876 | | Etotal =-8159.685 grad(E)=35.009 E(BOND)=1883.741 E(ANGL)=1704.546 | | E(DIHE)=1328.794 E(IMPR)=154.234 E(VDW )=255.468 E(ELEC)=-13558.909 | | E(HARM)=0.000 E(CDIH)=8.682 E(NCS )=0.000 E(NOE )=63.760 | | 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)=27.864 E(kin)=68.542 temperature=5.641 | | Etotal =77.545 grad(E)=0.829 E(BOND)=41.683 E(ANGL)=47.917 | | E(DIHE)=5.635 E(IMPR)=2.570 E(VDW )=23.023 E(ELEC)=51.850 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=6.747 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-1936.744 E(kin)=6080.868 temperature=500.496 | | Etotal =-8017.613 grad(E)=34.895 E(BOND)=1879.939 E(ANGL)=1726.508 | | E(DIHE)=1362.603 E(IMPR)=152.350 E(VDW )=386.448 E(ELEC)=-13604.418 | | E(HARM)=0.000 E(CDIH)=14.102 E(NCS )=0.000 E(NOE )=64.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=414.399 E(kin)=50.780 temperature=4.180 | | Etotal =407.229 grad(E)=0.623 E(BOND)=63.401 E(ANGL)=49.979 | | E(DIHE)=69.817 E(IMPR)=11.731 E(VDW )=114.287 E(ELEC)=286.596 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=10.290 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2047.004 E(kin)=6135.036 temperature=504.954 | | Etotal =-8182.040 grad(E)=34.495 E(BOND)=1875.675 E(ANGL)=1626.303 | | E(DIHE)=1318.216 E(IMPR)=139.337 E(VDW )=298.059 E(ELEC)=-13507.569 | | E(HARM)=0.000 E(CDIH)=9.613 E(NCS )=0.000 E(NOE )=58.325 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2052.445 E(kin)=6069.864 temperature=499.590 | | Etotal =-8122.309 grad(E)=35.012 E(BOND)=1869.726 E(ANGL)=1674.210 | | E(DIHE)=1325.484 E(IMPR)=146.471 E(VDW )=242.157 E(ELEC)=-13454.785 | | E(HARM)=0.000 E(CDIH)=12.479 E(NCS )=0.000 E(NOE )=61.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.603 E(kin)=51.423 temperature=4.232 | | Etotal =58.780 grad(E)=0.606 E(BOND)=34.323 E(ANGL)=45.552 | | E(DIHE)=12.680 E(IMPR)=5.557 E(VDW )=23.637 E(ELEC)=35.876 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=12.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1939.871 E(kin)=6080.571 temperature=500.471 | | Etotal =-8020.442 grad(E)=34.898 E(BOND)=1879.663 E(ANGL)=1725.094 | | E(DIHE)=1361.600 E(IMPR)=152.191 E(VDW )=382.549 E(ELEC)=-13600.374 | | E(HARM)=0.000 E(CDIH)=14.058 E(NCS )=0.000 E(NOE )=64.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=409.214 E(kin)=50.828 temperature=4.184 | | Etotal =402.163 grad(E)=0.623 E(BOND)=62.815 E(ANGL)=50.580 | | E(DIHE)=69.161 E(IMPR)=11.646 E(VDW )=115.201 E(ELEC)=283.798 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=10.372 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2111.660 E(kin)=6044.568 temperature=497.508 | | Etotal =-8156.228 grad(E)=35.171 E(BOND)=1883.520 E(ANGL)=1706.296 | | E(DIHE)=1333.689 E(IMPR)=147.579 E(VDW )=178.233 E(ELEC)=-13482.990 | | E(HARM)=0.000 E(CDIH)=11.598 E(NCS )=0.000 E(NOE )=65.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2067.629 E(kin)=6083.000 temperature=500.671 | | Etotal =-8150.629 grad(E)=35.027 E(BOND)=1863.276 E(ANGL)=1700.792 | | E(DIHE)=1321.771 E(IMPR)=146.594 E(VDW )=258.310 E(ELEC)=-13512.664 | | E(HARM)=0.000 E(CDIH)=12.066 E(NCS )=0.000 E(NOE )=59.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.035 E(kin)=40.148 temperature=3.304 | | Etotal =45.674 grad(E)=0.372 E(BOND)=25.841 E(ANGL)=39.237 | | E(DIHE)=9.422 E(IMPR)=3.163 E(VDW )=41.550 E(ELEC)=27.325 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=7.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1943.234 E(kin)=6080.635 temperature=500.477 | | Etotal =-8023.868 grad(E)=34.901 E(BOND)=1879.232 E(ANGL)=1724.455 | | E(DIHE)=1360.552 E(IMPR)=152.043 E(VDW )=379.279 E(ELEC)=-13598.066 | | E(HARM)=0.000 E(CDIH)=14.005 E(NCS )=0.000 E(NOE )=64.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=404.324 E(kin)=50.578 temperature=4.163 | | Etotal =397.452 grad(E)=0.618 E(BOND)=62.179 E(ANGL)=50.465 | | E(DIHE)=68.559 E(IMPR)=11.538 E(VDW )=115.598 E(ELEC)=280.425 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=10.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2129.500 E(kin)=6056.517 temperature=498.492 | | Etotal =-8186.017 grad(E)=35.158 E(BOND)=1883.242 E(ANGL)=1760.436 | | E(DIHE)=1325.285 E(IMPR)=156.169 E(VDW )=295.623 E(ELEC)=-13683.396 | | E(HARM)=0.000 E(CDIH)=9.882 E(NCS )=0.000 E(NOE )=66.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2137.239 E(kin)=6077.717 temperature=500.237 | | Etotal =-8214.956 grad(E)=34.909 E(BOND)=1865.199 E(ANGL)=1680.322 | | E(DIHE)=1331.403 E(IMPR)=145.915 E(VDW )=333.470 E(ELEC)=-13646.507 | | E(HARM)=0.000 E(CDIH)=10.825 E(NCS )=0.000 E(NOE )=64.415 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.444 E(kin)=40.237 temperature=3.312 | | Etotal =44.844 grad(E)=0.439 E(BOND)=34.264 E(ANGL)=46.219 | | E(DIHE)=5.972 E(IMPR)=3.929 E(VDW )=65.743 E(ELEC)=84.591 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=8.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1948.208 E(kin)=6080.560 temperature=500.471 | | Etotal =-8028.768 grad(E)=34.902 E(BOND)=1878.872 E(ANGL)=1723.323 | | E(DIHE)=1359.804 E(IMPR)=151.886 E(VDW )=378.105 E(ELEC)=-13599.308 | | E(HARM)=0.000 E(CDIH)=13.924 E(NCS )=0.000 E(NOE )=64.625 | | E(COUP)=0.000 E(CARB)=0.000 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)=400.297 E(kin)=50.341 temperature=4.143 | | Etotal =393.550 grad(E)=0.614 E(BOND)=61.662 E(ANGL)=50.841 | | E(DIHE)=67.838 E(IMPR)=11.448 E(VDW )=114.819 E(ELEC)=277.244 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=10.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2215.247 E(kin)=6060.419 temperature=498.813 | | Etotal =-8275.666 grad(E)=35.651 E(BOND)=1890.632 E(ANGL)=1688.103 | | E(DIHE)=1306.536 E(IMPR)=135.739 E(VDW )=149.487 E(ELEC)=-13538.692 | | E(HARM)=0.000 E(CDIH)=22.811 E(NCS )=0.000 E(NOE )=69.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2130.853 E(kin)=6086.623 temperature=500.970 | | Etotal =-8217.477 grad(E)=35.028 E(BOND)=1881.746 E(ANGL)=1702.207 | | E(DIHE)=1323.508 E(IMPR)=149.826 E(VDW )=275.778 E(ELEC)=-13618.242 | | E(HARM)=0.000 E(CDIH)=12.296 E(NCS )=0.000 E(NOE )=55.403 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.816 E(kin)=33.929 temperature=2.793 | | Etotal =61.728 grad(E)=0.340 E(BOND)=27.849 E(ANGL)=50.161 | | E(DIHE)=10.329 E(IMPR)=5.775 E(VDW )=49.232 E(ELEC)=42.411 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=8.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1952.774 E(kin)=6080.712 temperature=500.483 | | Etotal =-8033.486 grad(E)=34.905 E(BOND)=1878.944 E(ANGL)=1722.795 | | E(DIHE)=1358.897 E(IMPR)=151.835 E(VDW )=375.546 E(ELEC)=-13599.781 | | E(HARM)=0.000 E(CDIH)=13.883 E(NCS )=0.000 E(NOE )=64.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=396.339 E(kin)=50.006 temperature=4.116 | | Etotal =389.837 grad(E)=0.609 E(BOND)=61.047 E(ANGL)=50.931 | | E(DIHE)=67.244 E(IMPR)=11.345 E(VDW )=114.759 E(ELEC)=273.854 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=10.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4076 SELRPN: 0 atoms have been selected out of 4076 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 4076 SELRPN: 695 atoms have been selected out of 4076 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 4076 SELRPN: 695 atoms have been selected out of 4076 SELRPN: 695 atoms have been selected out of 4076 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 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 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 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 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 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 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 81 atoms have been selected out of 4076 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : -0.03589 -0.02447 0.00749 ang. mom. [amu A/ps] : 121408.81560 47097.67007 -23929.62144 kin. ener. [Kcal/mol] : 0.47319 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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 10443 exclusions, 3543 interactions(1-4) and 6900 GB exclusions NBONDS: found 487015 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)=-1235.190 E(kin)=6106.966 temperature=502.644 | | Etotal =-7342.157 grad(E)=35.097 E(BOND)=1851.870 E(ANGL)=1735.056 | | E(DIHE)=2177.560 E(IMPR)=190.034 E(VDW )=149.487 E(ELEC)=-13538.692 | | E(HARM)=0.000 E(CDIH)=22.811 E(NCS )=0.000 E(NOE )=69.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1314.518 E(kin)=6089.515 temperature=501.208 | | Etotal =-7404.033 grad(E)=35.906 E(BOND)=1977.810 E(ANGL)=1689.350 | | E(DIHE)=2039.397 E(IMPR)=180.533 E(VDW )=294.539 E(ELEC)=-13668.433 | | E(HARM)=0.000 E(CDIH)=16.954 E(NCS )=0.000 E(NOE )=65.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1211.317 E(kin)=6086.393 temperature=500.951 | | Etotal =-7297.710 grad(E)=35.711 E(BOND)=1956.809 E(ANGL)=1774.690 | | E(DIHE)=2080.433 E(IMPR)=180.949 E(VDW )=238.732 E(ELEC)=-13605.222 | | E(HARM)=0.000 E(CDIH)=14.385 E(NCS )=0.000 E(NOE )=61.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.450 E(kin)=53.947 temperature=4.440 | | Etotal =69.637 grad(E)=0.292 E(BOND)=48.440 E(ANGL)=42.137 | | E(DIHE)=42.432 E(IMPR)=5.836 E(VDW )=62.897 E(ELEC)=58.305 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=6.464 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 488595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1323.948 E(kin)=6102.748 temperature=502.297 | | Etotal =-7426.696 grad(E)=35.558 E(BOND)=1912.337 E(ANGL)=1731.150 | | E(DIHE)=2055.442 E(IMPR)=175.937 E(VDW )=323.013 E(ELEC)=-13711.638 | | E(HARM)=0.000 E(CDIH)=16.023 E(NCS )=0.000 E(NOE )=71.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1320.348 E(kin)=6075.811 temperature=500.080 | | Etotal =-7396.159 grad(E)=35.555 E(BOND)=1948.370 E(ANGL)=1732.564 | | E(DIHE)=2041.827 E(IMPR)=169.165 E(VDW )=326.392 E(ELEC)=-13699.933 | | E(HARM)=0.000 E(CDIH)=13.644 E(NCS )=0.000 E(NOE )=71.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.415 E(kin)=45.386 temperature=3.736 | | Etotal =47.312 grad(E)=0.302 E(BOND)=42.851 E(ANGL)=37.015 | | E(DIHE)=13.403 E(IMPR)=4.935 E(VDW )=17.911 E(ELEC)=39.311 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=10.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1265.832 E(kin)=6081.102 temperature=500.515 | | Etotal =-7346.935 grad(E)=35.633 E(BOND)=1952.590 E(ANGL)=1753.627 | | E(DIHE)=2061.130 E(IMPR)=175.057 E(VDW )=282.562 E(ELEC)=-13652.577 | | E(HARM)=0.000 E(CDIH)=14.014 E(NCS )=0.000 E(NOE )=66.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=59.951 E(kin)=50.130 temperature=4.126 | | Etotal =77.246 grad(E)=0.307 E(BOND)=45.925 E(ANGL)=44.905 | | E(DIHE)=36.914 E(IMPR)=7.995 E(VDW )=63.714 E(ELEC)=68.666 | | E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=9.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1425.538 E(kin)=6075.614 temperature=500.063 | | Etotal =-7501.152 grad(E)=35.254 E(BOND)=1938.202 E(ANGL)=1660.578 | | E(DIHE)=2050.654 E(IMPR)=165.281 E(VDW )=299.410 E(ELEC)=-13686.274 | | E(HARM)=0.000 E(CDIH)=19.128 E(NCS )=0.000 E(NOE )=51.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1379.031 E(kin)=6086.052 temperature=500.923 | | Etotal =-7465.082 grad(E)=35.455 E(BOND)=1946.647 E(ANGL)=1729.046 | | E(DIHE)=2035.423 E(IMPR)=177.174 E(VDW )=337.682 E(ELEC)=-13761.445 | | E(HARM)=0.000 E(CDIH)=12.239 E(NCS )=0.000 E(NOE )=58.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.888 E(kin)=34.628 temperature=2.850 | | Etotal =42.787 grad(E)=0.235 E(BOND)=41.243 E(ANGL)=34.383 | | E(DIHE)=12.073 E(IMPR)=6.985 E(VDW )=39.805 E(ELEC)=44.010 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=6.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1303.565 E(kin)=6082.752 temperature=500.651 | | Etotal =-7386.317 grad(E)=35.574 E(BOND)=1950.609 E(ANGL)=1745.433 | | E(DIHE)=2052.561 E(IMPR)=175.763 E(VDW )=300.935 E(ELEC)=-13688.867 | | E(HARM)=0.000 E(CDIH)=13.422 E(NCS )=0.000 E(NOE )=63.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=74.308 E(kin)=45.613 temperature=3.754 | | Etotal =87.694 grad(E)=0.297 E(BOND)=44.508 E(ANGL)=43.274 | | E(DIHE)=33.225 E(IMPR)=7.738 E(VDW )=62.527 E(ELEC)=80.142 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=9.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1495.812 E(kin)=6121.894 temperature=503.873 | | Etotal =-7617.706 grad(E)=35.417 E(BOND)=1942.644 E(ANGL)=1708.291 | | E(DIHE)=2013.262 E(IMPR)=174.333 E(VDW )=245.624 E(ELEC)=-13790.732 | | E(HARM)=0.000 E(CDIH)=9.922 E(NCS )=0.000 E(NOE )=78.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1439.538 E(kin)=6085.355 temperature=500.865 | | Etotal =-7524.893 grad(E)=35.407 E(BOND)=1936.887 E(ANGL)=1724.052 | | E(DIHE)=2018.889 E(IMPR)=171.964 E(VDW )=266.731 E(ELEC)=-13725.807 | | E(HARM)=0.000 E(CDIH)=15.089 E(NCS )=0.000 E(NOE )=67.301 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.711 E(kin)=34.393 temperature=2.831 | | Etotal =48.268 grad(E)=0.253 E(BOND)=33.463 E(ANGL)=29.052 | | E(DIHE)=13.363 E(IMPR)=4.859 E(VDW )=32.476 E(ELEC)=32.393 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=7.439 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1337.558 E(kin)=6083.403 temperature=500.705 | | Etotal =-7420.961 grad(E)=35.532 E(BOND)=1947.178 E(ANGL)=1740.088 | | E(DIHE)=2044.143 E(IMPR)=174.813 E(VDW )=292.384 E(ELEC)=-13698.102 | | E(HARM)=0.000 E(CDIH)=13.839 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 200 steps ----------------------- | E(kin)+E(total)=88.317 E(kin)=43.097 temperature=3.547 | | Etotal =99.753 grad(E)=0.296 E(BOND)=42.438 E(ANGL)=41.246 | | E(DIHE)=32.942 E(IMPR)=7.315 E(VDW )=58.440 E(ELEC)=73.043 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=9.284 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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 4076 SELRPN: 695 atoms have been selected out of 4076 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 4076 SELRPN: 695 atoms have been selected out of 4076 SELRPN: 695 atoms have been selected out of 4076 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 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 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 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 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 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 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 81 atoms have been selected out of 4076 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : -0.02155 -0.02439 0.04173 ang. mom. [amu A/ps] :-112967.75444 62524.16986 -40882.15169 kin. ener. [Kcal/mol] : 0.68215 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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)=-1717.850 E(kin)=5817.782 temperature=478.842 | | Etotal =-7535.632 grad(E)=34.896 E(BOND)=1904.714 E(ANGL)=1758.561 | | E(DIHE)=2013.262 E(IMPR)=244.066 E(VDW )=245.624 E(ELEC)=-13790.732 | | E(HARM)=0.000 E(CDIH)=9.922 E(NCS )=0.000 E(NOE )=78.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1892.776 E(kin)=5796.028 temperature=477.052 | | Etotal =-7688.804 grad(E)=34.840 E(BOND)=1939.287 E(ANGL)=1635.379 | | E(DIHE)=2011.709 E(IMPR)=207.301 E(VDW )=309.112 E(ELEC)=-13866.048 | | E(HARM)=0.000 E(CDIH)=9.581 E(NCS )=0.000 E(NOE )=64.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1826.326 E(kin)=5792.448 temperature=476.757 | | Etotal =-7618.773 grad(E)=34.983 E(BOND)=1925.791 E(ANGL)=1690.830 | | E(DIHE)=2001.807 E(IMPR)=220.100 E(VDW )=315.719 E(ELEC)=-13855.713 | | E(HARM)=0.000 E(CDIH)=12.432 E(NCS )=0.000 E(NOE )=70.260 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.365 E(kin)=29.409 temperature=2.421 | | Etotal =52.855 grad(E)=0.155 E(BOND)=32.549 E(ANGL)=43.631 | | E(DIHE)=7.509 E(IMPR)=11.118 E(VDW )=36.488 E(ELEC)=33.553 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=7.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1946.301 E(kin)=5817.719 temperature=478.837 | | Etotal =-7764.020 grad(E)=34.884 E(BOND)=1890.876 E(ANGL)=1636.099 | | E(DIHE)=2015.651 E(IMPR)=180.359 E(VDW )=356.097 E(ELEC)=-13904.758 | | E(HARM)=0.000 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=58.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1904.429 E(kin)=5778.864 temperature=475.639 | | Etotal =-7683.293 grad(E)=34.808 E(BOND)=1898.437 E(ANGL)=1670.104 | | E(DIHE)=2019.361 E(IMPR)=198.439 E(VDW )=295.453 E(ELEC)=-13839.686 | | E(HARM)=0.000 E(CDIH)=11.080 E(NCS )=0.000 E(NOE )=63.518 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.943 E(kin)=35.634 temperature=2.933 | | Etotal =43.108 grad(E)=0.228 E(BOND)=36.246 E(ANGL)=35.240 | | E(DIHE)=11.327 E(IMPR)=8.378 E(VDW )=32.676 E(ELEC)=49.279 | | E(HARM)=0.000 E(CDIH)=3.410 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)=-1865.377 E(kin)=5785.656 temperature=476.198 | | Etotal =-7651.033 grad(E)=34.896 E(BOND)=1912.114 E(ANGL)=1680.467 | | E(DIHE)=2010.584 E(IMPR)=209.269 E(VDW )=305.586 E(ELEC)=-13847.699 | | E(HARM)=0.000 E(CDIH)=11.756 E(NCS )=0.000 E(NOE )=66.889 | | 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)=56.764 E(kin)=33.368 temperature=2.746 | | Etotal =58.023 grad(E)=0.214 E(BOND)=37.063 E(ANGL)=40.990 | | E(DIHE)=13.015 E(IMPR)=14.635 E(VDW )=36.086 E(ELEC)=42.911 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=7.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1971.007 E(kin)=5751.586 temperature=473.394 | | Etotal =-7722.593 grad(E)=34.766 E(BOND)=1889.516 E(ANGL)=1663.064 | | E(DIHE)=2029.740 E(IMPR)=193.076 E(VDW )=279.292 E(ELEC)=-13845.949 | | E(HARM)=0.000 E(CDIH)=11.072 E(NCS )=0.000 E(NOE )=57.597 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1956.564 E(kin)=5772.328 temperature=475.101 | | Etotal =-7728.892 grad(E)=34.742 E(BOND)=1893.672 E(ANGL)=1658.105 | | E(DIHE)=2016.807 E(IMPR)=184.007 E(VDW )=279.505 E(ELEC)=-13836.811 | | E(HARM)=0.000 E(CDIH)=9.617 E(NCS )=0.000 E(NOE )=66.206 | | 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)=23.836 E(kin)=38.020 temperature=3.129 | | Etotal =42.227 grad(E)=0.223 E(BOND)=41.114 E(ANGL)=30.802 | | E(DIHE)=7.343 E(IMPR)=7.093 E(VDW )=34.256 E(ELEC)=49.658 | | E(HARM)=0.000 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=4.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1895.773 E(kin)=5781.213 temperature=475.832 | | Etotal =-7676.986 grad(E)=34.844 E(BOND)=1905.967 E(ANGL)=1673.013 | | E(DIHE)=2012.658 E(IMPR)=200.849 E(VDW )=296.893 E(ELEC)=-13844.070 | | E(HARM)=0.000 E(CDIH)=11.043 E(NCS )=0.000 E(NOE )=66.661 | | 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 150 steps ----------------------- | E(kin)+E(total)=64.693 E(kin)=35.547 temperature=2.926 | | Etotal =64.699 grad(E)=0.229 E(BOND)=39.431 E(ANGL)=39.338 | | E(DIHE)=11.811 E(IMPR)=17.360 E(VDW )=37.556 E(ELEC)=45.562 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=6.515 | | 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 491977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1917.522 E(kin)=5752.595 temperature=473.477 | | Etotal =-7670.117 grad(E)=35.160 E(BOND)=1926.215 E(ANGL)=1628.230 | | E(DIHE)=2042.020 E(IMPR)=183.243 E(VDW )=253.687 E(ELEC)=-13780.297 | | E(HARM)=0.000 E(CDIH)=15.895 E(NCS )=0.000 E(NOE )=60.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1924.315 E(kin)=5765.745 temperature=474.559 | | Etotal =-7690.061 grad(E)=34.794 E(BOND)=1891.797 E(ANGL)=1675.156 | | E(DIHE)=2034.399 E(IMPR)=184.572 E(VDW )=294.340 E(ELEC)=-13841.936 | | E(HARM)=0.000 E(CDIH)=9.950 E(NCS )=0.000 E(NOE )=61.661 | | 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)=31.922 E(kin)=40.410 temperature=3.326 | | Etotal =47.850 grad(E)=0.338 E(BOND)=38.683 E(ANGL)=35.867 | | E(DIHE)=6.185 E(IMPR)=12.201 E(VDW )=25.454 E(ELEC)=40.709 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=4.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1902.908 E(kin)=5777.346 temperature=475.514 | | Etotal =-7680.255 grad(E)=34.832 E(BOND)=1902.424 E(ANGL)=1673.549 | | E(DIHE)=2018.094 E(IMPR)=196.780 E(VDW )=296.254 E(ELEC)=-13843.536 | | E(HARM)=0.000 E(CDIH)=10.770 E(NCS )=0.000 E(NOE )=65.411 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=59.552 E(kin)=37.427 temperature=3.081 | | Etotal =61.187 grad(E)=0.261 E(BOND)=39.722 E(ANGL)=38.511 | | E(DIHE)=14.241 E(IMPR)=17.690 E(VDW )=34.943 E(ELEC)=44.408 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=6.480 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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 4076 SELRPN: 695 atoms have been selected out of 4076 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 4076 SELRPN: 695 atoms have been selected out of 4076 SELRPN: 695 atoms have been selected out of 4076 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 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 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 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 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 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 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 81 atoms have been selected out of 4076 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : -0.00937 -0.04131 0.09358 ang. mom. [amu A/ps] : 127218.58352 -70030.27026 -45604.60708 kin. ener. [Kcal/mol] : 2.56970 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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)=-2182.500 E(kin)=5405.644 temperature=444.920 | | Etotal =-7588.145 grad(E)=34.738 E(BOND)=1889.374 E(ANGL)=1673.745 | | E(DIHE)=2042.020 E(IMPR)=256.541 E(VDW )=253.687 E(ELEC)=-13780.297 | | E(HARM)=0.000 E(CDIH)=15.895 E(NCS )=0.000 E(NOE )=60.890 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 492632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2619.645 E(kin)=5519.717 temperature=454.309 | | Etotal =-8139.363 grad(E)=33.575 E(BOND)=1771.485 E(ANGL)=1552.360 | | E(DIHE)=2008.002 E(IMPR)=198.583 E(VDW )=275.545 E(ELEC)=-14032.252 | | E(HARM)=0.000 E(CDIH)=9.633 E(NCS )=0.000 E(NOE )=77.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2427.113 E(kin)=5523.213 temperature=454.597 | | Etotal =-7950.326 grad(E)=33.905 E(BOND)=1816.135 E(ANGL)=1624.313 | | E(DIHE)=2028.833 E(IMPR)=214.775 E(VDW )=294.661 E(ELEC)=-14008.453 | | E(HARM)=0.000 E(CDIH)=9.590 E(NCS )=0.000 E(NOE )=69.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.924 E(kin)=38.496 temperature=3.168 | | Etotal =132.642 grad(E)=0.285 E(BOND)=36.836 E(ANGL)=35.244 | | E(DIHE)=12.563 E(IMPR)=11.309 E(VDW )=24.865 E(ELEC)=97.385 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=5.940 | | 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 492595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2706.258 E(kin)=5379.388 temperature=442.759 | | Etotal =-8085.646 grad(E)=33.605 E(BOND)=1776.728 E(ANGL)=1635.097 | | E(DIHE)=2013.651 E(IMPR)=221.237 E(VDW )=383.213 E(ELEC)=-14192.903 | | E(HARM)=0.000 E(CDIH)=12.822 E(NCS )=0.000 E(NOE )=64.511 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2680.332 E(kin)=5474.549 temperature=450.592 | | Etotal =-8154.881 grad(E)=33.524 E(BOND)=1790.073 E(ANGL)=1578.808 | | E(DIHE)=2012.315 E(IMPR)=211.033 E(VDW )=304.354 E(ELEC)=-14130.228 | | E(HARM)=0.000 E(CDIH)=11.004 E(NCS )=0.000 E(NOE )=67.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.589 E(kin)=36.126 temperature=2.973 | | Etotal =49.027 grad(E)=0.274 E(BOND)=43.468 E(ANGL)=28.385 | | E(DIHE)=11.060 E(IMPR)=9.076 E(VDW )=33.627 E(ELEC)=66.775 | | E(HARM)=0.000 E(CDIH)=3.899 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 100 steps ----------------------------- | E(kin)+E(total)=-2553.723 E(kin)=5498.881 temperature=452.594 | | Etotal =-8052.603 grad(E)=33.714 E(BOND)=1803.104 E(ANGL)=1601.561 | | E(DIHE)=2020.574 E(IMPR)=212.904 E(VDW )=299.507 E(ELEC)=-14069.340 | | E(HARM)=0.000 E(CDIH)=10.297 E(NCS )=0.000 E(NOE )=68.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.534 E(kin)=44.560 temperature=3.668 | | Etotal =143.037 grad(E)=0.338 E(BOND)=42.344 E(ANGL)=39.263 | | E(DIHE)=14.432 E(IMPR)=10.423 E(VDW )=29.967 E(ELEC)=103.337 | | E(HARM)=0.000 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=6.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2766.339 E(kin)=5523.370 temperature=454.610 | | Etotal =-8289.709 grad(E)=33.009 E(BOND)=1700.095 E(ANGL)=1578.249 | | E(DIHE)=1996.757 E(IMPR)=207.479 E(VDW )=394.306 E(ELEC)=-14243.246 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=71.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2661.958 E(kin)=5477.838 temperature=450.863 | | Etotal =-8139.796 grad(E)=33.553 E(BOND)=1790.699 E(ANGL)=1593.658 | | E(DIHE)=2011.570 E(IMPR)=200.738 E(VDW )=391.223 E(ELEC)=-14211.904 | | E(HARM)=0.000 E(CDIH)=11.787 E(NCS )=0.000 E(NOE )=72.432 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.351 E(kin)=44.602 temperature=3.671 | | Etotal =73.802 grad(E)=0.275 E(BOND)=44.289 E(ANGL)=29.279 | | E(DIHE)=12.744 E(IMPR)=10.235 E(VDW )=20.279 E(ELEC)=68.235 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=5.821 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2589.801 E(kin)=5491.867 temperature=452.017 | | Etotal =-8081.668 grad(E)=33.661 E(BOND)=1798.969 E(ANGL)=1598.927 | | E(DIHE)=2017.573 E(IMPR)=208.849 E(VDW )=330.079 E(ELEC)=-14116.862 | | E(HARM)=0.000 E(CDIH)=10.794 E(NCS )=0.000 E(NOE )=70.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.754 E(kin)=45.664 temperature=3.758 | | Etotal =130.938 grad(E)=0.327 E(BOND)=43.398 E(ANGL)=36.433 | | E(DIHE)=14.526 E(IMPR)=11.842 E(VDW )=51.039 E(ELEC)=114.837 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=6.336 | | 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 495298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2736.138 E(kin)=5438.105 temperature=447.592 | | Etotal =-8174.243 grad(E)=33.609 E(BOND)=1755.000 E(ANGL)=1632.710 | | E(DIHE)=2004.152 E(IMPR)=221.670 E(VDW )=474.467 E(ELEC)=-14354.448 | | E(HARM)=0.000 E(CDIH)=13.060 E(NCS )=0.000 E(NOE )=79.146 | | 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)=-2717.143 E(kin)=5462.309 temperature=449.584 | | Etotal =-8179.453 grad(E)=33.450 E(BOND)=1780.782 E(ANGL)=1575.573 | | E(DIHE)=2003.912 E(IMPR)=219.415 E(VDW )=428.881 E(ELEC)=-14269.047 | | E(HARM)=0.000 E(CDIH)=13.405 E(NCS )=0.000 E(NOE )=67.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.182 E(kin)=40.727 temperature=3.352 | | Etotal =40.963 grad(E)=0.172 E(BOND)=41.416 E(ANGL)=29.107 | | E(DIHE)=6.630 E(IMPR)=8.114 E(VDW )=41.608 E(ELEC)=65.497 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=9.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2621.637 E(kin)=5484.477 temperature=451.409 | | Etotal =-8106.114 grad(E)=33.608 E(BOND)=1794.422 E(ANGL)=1593.088 | | E(DIHE)=2014.158 E(IMPR)=211.491 E(VDW )=354.779 E(ELEC)=-14154.908 | | E(HARM)=0.000 E(CDIH)=11.447 E(NCS )=0.000 E(NOE )=69.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.464 E(kin)=46.286 temperature=3.810 | | Etotal =122.764 grad(E)=0.310 E(BOND)=43.628 E(ANGL)=36.188 | | E(DIHE)=14.291 E(IMPR)=11.940 E(VDW )=64.938 E(ELEC)=123.716 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=7.229 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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 4076 SELRPN: 695 atoms have been selected out of 4076 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 4076 SELRPN: 695 atoms have been selected out of 4076 SELRPN: 695 atoms have been selected out of 4076 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 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 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 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 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 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 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 81 atoms have been selected out of 4076 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : -0.05622 -0.02195 -0.03551 ang. mom. [amu A/ps] : -71086.31880 20841.01676-279268.93063 kin. ener. [Kcal/mol] : 1.19419 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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)=-2925.601 E(kin)=5150.227 temperature=423.898 | | Etotal =-8075.828 grad(E)=33.258 E(BOND)=1720.973 E(ANGL)=1676.484 | | E(DIHE)=2004.152 E(IMPR)=310.338 E(VDW )=474.467 E(ELEC)=-14354.448 | | E(HARM)=0.000 E(CDIH)=13.060 E(NCS )=0.000 E(NOE )=79.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3186.651 E(kin)=5104.317 temperature=420.119 | | Etotal =-8290.968 grad(E)=32.553 E(BOND)=1694.184 E(ANGL)=1567.302 | | E(DIHE)=2003.367 E(IMPR)=237.992 E(VDW )=332.111 E(ELEC)=-14206.376 | | E(HARM)=0.000 E(CDIH)=9.653 E(NCS )=0.000 E(NOE )=70.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3126.894 E(kin)=5194.439 temperature=427.537 | | Etotal =-8321.333 grad(E)=32.381 E(BOND)=1710.014 E(ANGL)=1522.793 | | E(DIHE)=2012.889 E(IMPR)=254.429 E(VDW )=403.861 E(ELEC)=-14309.173 | | E(HARM)=0.000 E(CDIH)=11.294 E(NCS )=0.000 E(NOE )=72.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.345 E(kin)=52.379 temperature=4.311 | | Etotal =80.644 grad(E)=0.279 E(BOND)=43.294 E(ANGL)=29.792 | | E(DIHE)=6.014 E(IMPR)=17.834 E(VDW )=60.358 E(ELEC)=62.656 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=4.674 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 497544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3310.761 E(kin)=5193.012 temperature=427.419 | | Etotal =-8503.773 grad(E)=32.184 E(BOND)=1631.723 E(ANGL)=1508.601 | | E(DIHE)=2026.061 E(IMPR)=226.250 E(VDW )=376.672 E(ELEC)=-14360.673 | | E(HARM)=0.000 E(CDIH)=13.662 E(NCS )=0.000 E(NOE )=73.931 | | 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)=-3264.883 E(kin)=5180.248 temperature=426.369 | | Etotal =-8445.131 grad(E)=32.161 E(BOND)=1685.657 E(ANGL)=1513.649 | | E(DIHE)=2006.152 E(IMPR)=220.363 E(VDW )=332.919 E(ELEC)=-14281.482 | | E(HARM)=0.000 E(CDIH)=11.468 E(NCS )=0.000 E(NOE )=66.144 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.249 E(kin)=34.559 temperature=2.844 | | Etotal =55.795 grad(E)=0.145 E(BOND)=34.160 E(ANGL)=37.046 | | E(DIHE)=8.162 E(IMPR)=6.893 E(VDW )=24.777 E(ELEC)=44.858 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=7.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3195.888 E(kin)=5187.344 temperature=426.953 | | Etotal =-8383.232 grad(E)=32.271 E(BOND)=1697.835 E(ANGL)=1518.221 | | E(DIHE)=2009.520 E(IMPR)=237.396 E(VDW )=368.390 E(ELEC)=-14295.328 | | E(HARM)=0.000 E(CDIH)=11.381 E(NCS )=0.000 E(NOE )=69.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=103.554 E(kin)=44.936 temperature=3.699 | | Etotal =92.950 grad(E)=0.248 E(BOND)=40.853 E(ANGL)=33.925 | | E(DIHE)=7.920 E(IMPR)=21.746 E(VDW )=58.195 E(ELEC)=56.220 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=7.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3399.231 E(kin)=5167.889 temperature=425.352 | | Etotal =-8567.119 grad(E)=32.249 E(BOND)=1652.179 E(ANGL)=1500.113 | | E(DIHE)=2000.977 E(IMPR)=244.682 E(VDW )=386.028 E(ELEC)=-14433.647 | | E(HARM)=0.000 E(CDIH)=8.110 E(NCS )=0.000 E(NOE )=74.438 | | 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)=-3388.638 E(kin)=5174.855 temperature=425.925 | | Etotal =-8563.493 grad(E)=31.981 E(BOND)=1679.670 E(ANGL)=1497.995 | | E(DIHE)=2013.114 E(IMPR)=234.960 E(VDW )=371.608 E(ELEC)=-14434.608 | | E(HARM)=0.000 E(CDIH)=10.636 E(NCS )=0.000 E(NOE )=63.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.017 E(kin)=34.415 temperature=2.833 | | Etotal =32.493 grad(E)=0.257 E(BOND)=44.029 E(ANGL)=30.718 | | E(DIHE)=9.625 E(IMPR)=9.049 E(VDW )=35.851 E(ELEC)=32.521 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=6.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3260.138 E(kin)=5183.181 temperature=426.610 | | Etotal =-8443.319 grad(E)=32.175 E(BOND)=1691.780 E(ANGL)=1511.479 | | E(DIHE)=2010.718 E(IMPR)=236.584 E(VDW )=369.462 E(ELEC)=-14341.754 | | E(HARM)=0.000 E(CDIH)=11.132 E(NCS )=0.000 E(NOE )=67.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.022 E(kin)=42.138 temperature=3.468 | | Etotal =115.467 grad(E)=0.286 E(BOND)=42.804 E(ANGL)=34.245 | | E(DIHE)=8.693 E(IMPR)=18.544 E(VDW )=51.851 E(ELEC)=82.284 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=7.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3414.748 E(kin)=5146.019 temperature=423.552 | | Etotal =-8560.768 grad(E)=31.943 E(BOND)=1631.020 E(ANGL)=1473.801 | | E(DIHE)=2031.091 E(IMPR)=244.969 E(VDW )=387.014 E(ELEC)=-14398.037 | | E(HARM)=0.000 E(CDIH)=7.493 E(NCS )=0.000 E(NOE )=61.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3398.247 E(kin)=5164.101 temperature=425.040 | | Etotal =-8562.348 grad(E)=31.928 E(BOND)=1674.954 E(ANGL)=1502.676 | | E(DIHE)=2013.144 E(IMPR)=235.155 E(VDW )=342.992 E(ELEC)=-14410.928 | | E(HARM)=0.000 E(CDIH)=10.742 E(NCS )=0.000 E(NOE )=68.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.144 E(kin)=29.745 temperature=2.448 | | Etotal =32.314 grad(E)=0.234 E(BOND)=41.442 E(ANGL)=36.785 | | E(DIHE)=10.709 E(IMPR)=9.206 E(VDW )=26.002 E(ELEC)=51.484 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=11.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3294.665 E(kin)=5178.411 temperature=426.218 | | Etotal =-8473.076 grad(E)=32.113 E(BOND)=1687.574 E(ANGL)=1509.278 | | E(DIHE)=2011.325 E(IMPR)=236.227 E(VDW )=362.845 E(ELEC)=-14359.048 | | E(HARM)=0.000 E(CDIH)=11.035 E(NCS )=0.000 E(NOE )=67.689 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.954 E(kin)=40.264 temperature=3.314 | | Etotal =113.653 grad(E)=0.294 E(BOND)=43.088 E(ANGL)=35.105 | | E(DIHE)=9.298 E(IMPR)=16.718 E(VDW )=48.133 E(ELEC)=81.473 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=8.534 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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 4076 SELRPN: 695 atoms have been selected out of 4076 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 4076 SELRPN: 695 atoms have been selected out of 4076 SELRPN: 695 atoms have been selected out of 4076 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 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 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 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 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 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 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 81 atoms have been selected out of 4076 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : 0.10855 -0.03183 0.07872 ang. mom. [amu A/ps] :-178281.14035 -40412.87679 -60347.45900 kin. ener. [Kcal/mol] : 4.62577 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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)=-3550.380 E(kin)=4901.188 temperature=403.400 | | Etotal =-8451.567 grad(E)=31.695 E(BOND)=1600.597 E(ANGL)=1515.437 | | E(DIHE)=2031.091 E(IMPR)=342.957 E(VDW )=387.014 E(ELEC)=-14398.037 | | E(HARM)=0.000 E(CDIH)=7.493 E(NCS )=0.000 E(NOE )=61.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3959.571 E(kin)=4921.325 temperature=405.058 | | Etotal =-8880.896 grad(E)=30.980 E(BOND)=1598.177 E(ANGL)=1361.867 | | E(DIHE)=2023.630 E(IMPR)=248.188 E(VDW )=353.588 E(ELEC)=-14556.193 | | E(HARM)=0.000 E(CDIH)=16.856 E(NCS )=0.000 E(NOE )=72.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3785.738 E(kin)=4910.743 temperature=404.187 | | Etotal =-8696.481 grad(E)=31.356 E(BOND)=1619.732 E(ANGL)=1454.684 | | E(DIHE)=2017.671 E(IMPR)=263.605 E(VDW )=331.722 E(ELEC)=-14459.222 | | E(HARM)=0.000 E(CDIH)=10.027 E(NCS )=0.000 E(NOE )=65.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.904 E(kin)=35.145 temperature=2.893 | | Etotal =108.819 grad(E)=0.261 E(BOND)=36.326 E(ANGL)=35.337 | | E(DIHE)=8.672 E(IMPR)=23.446 E(VDW )=30.439 E(ELEC)=42.596 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=5.785 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 500604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3962.220 E(kin)=4823.038 temperature=396.968 | | Etotal =-8785.258 grad(E)=31.267 E(BOND)=1677.993 E(ANGL)=1437.245 | | E(DIHE)=2021.359 E(IMPR)=231.339 E(VDW )=375.114 E(ELEC)=-14602.202 | | E(HARM)=0.000 E(CDIH)=9.913 E(NCS )=0.000 E(NOE )=63.980 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3959.321 E(kin)=4858.046 temperature=399.850 | | Etotal =-8817.367 grad(E)=31.120 E(BOND)=1604.212 E(ANGL)=1407.269 | | E(DIHE)=2027.708 E(IMPR)=246.847 E(VDW )=363.760 E(ELEC)=-14542.505 | | E(HARM)=0.000 E(CDIH)=10.814 E(NCS )=0.000 E(NOE )=64.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.585 E(kin)=34.612 temperature=2.849 | | Etotal =34.068 grad(E)=0.198 E(BOND)=34.005 E(ANGL)=28.986 | | E(DIHE)=6.598 E(IMPR)=7.335 E(VDW )=17.228 E(ELEC)=35.912 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=6.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3872.530 E(kin)=4884.394 temperature=402.018 | | Etotal =-8756.924 grad(E)=31.238 E(BOND)=1611.972 E(ANGL)=1430.977 | | E(DIHE)=2022.689 E(IMPR)=255.226 E(VDW )=347.741 E(ELEC)=-14500.863 | | E(HARM)=0.000 E(CDIH)=10.421 E(NCS )=0.000 E(NOE )=64.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.730 E(kin)=43.713 temperature=3.598 | | Etotal =100.769 grad(E)=0.260 E(BOND)=36.030 E(ANGL)=40.081 | | E(DIHE)=9.195 E(IMPR)=19.287 E(VDW )=29.467 E(ELEC)=57.324 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=6.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4000.830 E(kin)=4848.855 temperature=399.093 | | Etotal =-8849.685 grad(E)=30.969 E(BOND)=1654.748 E(ANGL)=1394.041 | | E(DIHE)=2014.695 E(IMPR)=221.610 E(VDW )=496.275 E(ELEC)=-14710.278 | | E(HARM)=0.000 E(CDIH)=17.303 E(NCS )=0.000 E(NOE )=61.922 | | 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)=-4002.870 E(kin)=4865.185 temperature=400.437 | | Etotal =-8868.055 grad(E)=30.986 E(BOND)=1605.625 E(ANGL)=1411.665 | | E(DIHE)=2011.746 E(IMPR)=227.709 E(VDW )=437.700 E(ELEC)=-14643.949 | | E(HARM)=0.000 E(CDIH)=11.239 E(NCS )=0.000 E(NOE )=70.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.737 E(kin)=34.775 temperature=2.862 | | Etotal =37.077 grad(E)=0.217 E(BOND)=35.752 E(ANGL)=25.241 | | E(DIHE)=5.906 E(IMPR)=11.266 E(VDW )=45.999 E(ELEC)=39.520 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=6.003 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3915.976 E(kin)=4877.991 temperature=401.491 | | Etotal =-8793.968 grad(E)=31.154 E(BOND)=1609.856 E(ANGL)=1424.540 | | E(DIHE)=2019.041 E(IMPR)=246.054 E(VDW )=377.727 E(ELEC)=-14548.559 | | E(HARM)=0.000 E(CDIH)=10.693 E(NCS )=0.000 E(NOE )=66.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.103 E(kin)=41.940 temperature=3.452 | | Etotal =99.862 grad(E)=0.274 E(BOND)=36.062 E(ANGL)=36.963 | | E(DIHE)=9.727 E(IMPR)=21.414 E(VDW )=55.521 E(ELEC)=85.211 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=6.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4099.571 E(kin)=4832.415 temperature=397.740 | | Etotal =-8931.986 grad(E)=31.042 E(BOND)=1606.349 E(ANGL)=1438.007 | | E(DIHE)=1991.265 E(IMPR)=244.658 E(VDW )=446.011 E(ELEC)=-14717.468 | | E(HARM)=0.000 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=53.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4053.088 E(kin)=4871.983 temperature=400.997 | | Etotal =-8925.071 grad(E)=30.917 E(BOND)=1606.158 E(ANGL)=1408.237 | | E(DIHE)=2006.391 E(IMPR)=235.080 E(VDW )=450.050 E(ELEC)=-14708.030 | | E(HARM)=0.000 E(CDIH)=10.164 E(NCS )=0.000 E(NOE )=66.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.698 E(kin)=29.379 temperature=2.418 | | Etotal =49.644 grad(E)=0.208 E(BOND)=31.199 E(ANGL)=31.696 | | E(DIHE)=5.111 E(IMPR)=10.758 E(VDW )=21.078 E(ELEC)=27.403 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=10.983 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3950.254 E(kin)=4876.489 temperature=401.368 | | Etotal =-8826.744 grad(E)=31.095 E(BOND)=1608.932 E(ANGL)=1420.464 | | E(DIHE)=2015.879 E(IMPR)=243.310 E(VDW )=395.808 E(ELEC)=-14588.427 | | E(HARM)=0.000 E(CDIH)=10.561 E(NCS )=0.000 E(NOE )=66.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.529 E(kin)=39.266 temperature=3.232 | | Etotal =106.387 grad(E)=0.278 E(BOND)=34.947 E(ANGL)=36.410 | | E(DIHE)=10.368 E(IMPR)=19.886 E(VDW )=58.341 E(ELEC)=101.989 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=7.960 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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 4076 SELRPN: 695 atoms have been selected out of 4076 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 4076 SELRPN: 695 atoms have been selected out of 4076 SELRPN: 695 atoms have been selected out of 4076 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 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 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 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 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 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 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 81 atoms have been selected out of 4076 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : 0.04246 -0.00310 -0.01788 ang. mom. [amu A/ps] : -2404.38086 -181.38334 -26457.96112 kin. ener. [Kcal/mol] : 0.51932 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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)=-4278.390 E(kin)=4540.573 temperature=373.719 | | Etotal =-8818.964 grad(E)=30.887 E(BOND)=1579.191 E(ANGL)=1480.324 | | E(DIHE)=1991.265 E(IMPR)=342.521 E(VDW )=446.011 E(ELEC)=-14717.468 | | E(HARM)=0.000 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=53.677 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 501589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4608.256 E(kin)=4627.451 temperature=380.870 | | Etotal =-9235.706 grad(E)=29.933 E(BOND)=1589.933 E(ANGL)=1324.665 | | E(DIHE)=2000.312 E(IMPR)=240.803 E(VDW )=436.247 E(ELEC)=-14889.118 | | E(HARM)=0.000 E(CDIH)=6.670 E(NCS )=0.000 E(NOE )=54.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4462.229 E(kin)=4598.486 temperature=378.486 | | Etotal =-9060.716 grad(E)=30.608 E(BOND)=1581.494 E(ANGL)=1360.121 | | E(DIHE)=2004.318 E(IMPR)=254.022 E(VDW )=428.128 E(ELEC)=-14761.430 | | E(HARM)=0.000 E(CDIH)=8.930 E(NCS )=0.000 E(NOE )=63.702 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.245 E(kin)=33.859 temperature=2.787 | | Etotal =101.966 grad(E)=0.259 E(BOND)=46.760 E(ANGL)=44.470 | | E(DIHE)=7.410 E(IMPR)=27.375 E(VDW )=33.213 E(ELEC)=36.350 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=6.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4670.867 E(kin)=4548.284 temperature=374.354 | | Etotal =-9219.151 grad(E)=30.533 E(BOND)=1652.422 E(ANGL)=1317.862 | | E(DIHE)=1999.340 E(IMPR)=250.189 E(VDW )=479.026 E(ELEC)=-14996.762 | | E(HARM)=0.000 E(CDIH)=10.551 E(NCS )=0.000 E(NOE )=68.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4664.847 E(kin)=4562.853 temperature=375.553 | | Etotal =-9227.700 grad(E)=30.365 E(BOND)=1564.373 E(ANGL)=1338.055 | | E(DIHE)=1998.075 E(IMPR)=248.564 E(VDW )=462.410 E(ELEC)=-14921.520 | | E(HARM)=0.000 E(CDIH)=11.074 E(NCS )=0.000 E(NOE )=71.269 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.323 E(kin)=31.515 temperature=2.594 | | Etotal =35.139 grad(E)=0.211 E(BOND)=42.411 E(ANGL)=16.174 | | E(DIHE)=5.769 E(IMPR)=11.554 E(VDW )=32.944 E(ELEC)=36.622 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=8.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4563.538 E(kin)=4580.670 temperature=377.020 | | Etotal =-9144.208 grad(E)=30.486 E(BOND)=1572.933 E(ANGL)=1349.088 | | E(DIHE)=2001.196 E(IMPR)=251.293 E(VDW )=445.269 E(ELEC)=-14841.475 | | E(HARM)=0.000 E(CDIH)=10.002 E(NCS )=0.000 E(NOE )=67.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.491 E(kin)=37.245 temperature=3.066 | | Etotal =113.079 grad(E)=0.265 E(BOND)=45.452 E(ANGL)=35.232 | | E(DIHE)=7.337 E(IMPR)=21.187 E(VDW )=37.256 E(ELEC)=87.969 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=8.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4818.833 E(kin)=4576.197 temperature=376.651 | | Etotal =-9395.030 grad(E)=29.714 E(BOND)=1561.964 E(ANGL)=1261.220 | | E(DIHE)=2000.280 E(IMPR)=241.850 E(VDW )=489.015 E(ELEC)=-15033.261 | | E(HARM)=0.000 E(CDIH)=16.656 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)=-4779.077 E(kin)=4573.303 temperature=376.413 | | Etotal =-9352.380 grad(E)=30.247 E(BOND)=1559.084 E(ANGL)=1307.557 | | E(DIHE)=1996.173 E(IMPR)=241.837 E(VDW )=517.636 E(ELEC)=-15051.938 | | E(HARM)=0.000 E(CDIH)=13.516 E(NCS )=0.000 E(NOE )=63.756 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.606 E(kin)=32.404 temperature=2.667 | | Etotal =54.095 grad(E)=0.263 E(BOND)=46.127 E(ANGL)=26.892 | | E(DIHE)=8.169 E(IMPR)=15.194 E(VDW )=23.196 E(ELEC)=48.585 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=5.074 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4635.384 E(kin)=4578.214 temperature=376.818 | | Etotal =-9213.599 grad(E)=30.407 E(BOND)=1568.317 E(ANGL)=1335.244 | | E(DIHE)=1999.522 E(IMPR)=248.141 E(VDW )=469.391 E(ELEC)=-14911.630 | | E(HARM)=0.000 E(CDIH)=11.174 E(NCS )=0.000 E(NOE )=66.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.218 E(kin)=35.873 temperature=2.953 | | Etotal =138.312 grad(E)=0.288 E(BOND)=46.143 E(ANGL)=38.104 | | E(DIHE)=7.984 E(IMPR)=19.902 E(VDW )=47.628 E(ELEC)=125.655 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=7.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4771.546 E(kin)=4489.150 temperature=369.487 | | Etotal =-9260.695 grad(E)=30.576 E(BOND)=1611.329 E(ANGL)=1278.934 | | E(DIHE)=2013.073 E(IMPR)=253.882 E(VDW )=579.920 E(ELEC)=-15069.183 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=65.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4804.142 E(kin)=4549.699 temperature=374.471 | | Etotal =-9353.842 grad(E)=30.241 E(BOND)=1552.045 E(ANGL)=1309.544 | | E(DIHE)=2000.994 E(IMPR)=238.546 E(VDW )=517.168 E(ELEC)=-15044.124 | | E(HARM)=0.000 E(CDIH)=9.246 E(NCS )=0.000 E(NOE )=62.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.132 E(kin)=30.142 temperature=2.481 | | Etotal =35.618 grad(E)=0.291 E(BOND)=40.390 E(ANGL)=26.867 | | E(DIHE)=9.869 E(IMPR)=5.560 E(VDW )=23.695 E(ELEC)=38.019 | | E(HARM)=0.000 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=4.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4677.574 E(kin)=4571.086 temperature=376.231 | | Etotal =-9248.660 grad(E)=30.365 E(BOND)=1564.249 E(ANGL)=1328.819 | | E(DIHE)=1999.890 E(IMPR)=245.742 E(VDW )=481.336 E(ELEC)=-14944.753 | | E(HARM)=0.000 E(CDIH)=10.692 E(NCS )=0.000 E(NOE )=65.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.624 E(kin)=36.671 temperature=3.018 | | Etotal =135.472 grad(E)=0.297 E(BOND)=45.325 E(ANGL)=37.326 | | E(DIHE)=8.518 E(IMPR)=17.946 E(VDW )=47.641 E(ELEC)=124.478 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=7.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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 4076 SELRPN: 695 atoms have been selected out of 4076 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 4076 SELRPN: 695 atoms have been selected out of 4076 SELRPN: 695 atoms have been selected out of 4076 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 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 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 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 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 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 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 81 atoms have been selected out of 4076 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : -0.05123 -0.00004 0.01491 ang. mom. [amu A/ps] :-174643.85022 29765.67095 -10715.15500 kin. ener. [Kcal/mol] : 0.69328 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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)=-4886.035 E(kin)=4262.244 temperature=350.811 | | Etotal =-9148.279 grad(E)=30.489 E(BOND)=1584.003 E(ANGL)=1317.124 | | E(DIHE)=2013.073 E(IMPR)=355.435 E(VDW )=579.920 E(ELEC)=-15069.183 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=65.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5351.394 E(kin)=4277.685 temperature=352.082 | | Etotal =-9629.079 grad(E)=29.169 E(BOND)=1538.748 E(ANGL)=1226.747 | | E(DIHE)=2015.437 E(IMPR)=240.154 E(VDW )=442.596 E(ELEC)=-15182.167 | | E(HARM)=0.000 E(CDIH)=11.619 E(NCS )=0.000 E(NOE )=77.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5193.515 E(kin)=4309.166 temperature=354.673 | | Etotal =-9502.681 grad(E)=29.437 E(BOND)=1514.803 E(ANGL)=1243.988 | | E(DIHE)=2005.312 E(IMPR)=266.431 E(VDW )=499.059 E(ELEC)=-15108.261 | | E(HARM)=0.000 E(CDIH)=9.477 E(NCS )=0.000 E(NOE )=66.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.240 E(kin)=43.739 temperature=3.600 | | Etotal =111.805 grad(E)=0.308 E(BOND)=42.185 E(ANGL)=32.398 | | E(DIHE)=10.921 E(IMPR)=22.544 E(VDW )=37.939 E(ELEC)=42.345 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=7.671 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 505266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5392.869 E(kin)=4254.016 temperature=350.134 | | Etotal =-9646.885 grad(E)=28.828 E(BOND)=1500.036 E(ANGL)=1257.493 | | E(DIHE)=2014.992 E(IMPR)=236.076 E(VDW )=502.848 E(ELEC)=-15253.964 | | E(HARM)=0.000 E(CDIH)=13.823 E(NCS )=0.000 E(NOE )=81.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5392.255 E(kin)=4256.416 temperature=350.331 | | Etotal =-9648.672 grad(E)=29.094 E(BOND)=1490.238 E(ANGL)=1226.172 | | E(DIHE)=2008.616 E(IMPR)=235.436 E(VDW )=493.134 E(ELEC)=-15185.145 | | E(HARM)=0.000 E(CDIH)=10.450 E(NCS )=0.000 E(NOE )=72.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.783 E(kin)=29.676 temperature=2.442 | | Etotal =29.828 grad(E)=0.277 E(BOND)=39.462 E(ANGL)=20.468 | | E(DIHE)=7.839 E(IMPR)=9.913 E(VDW )=17.440 E(ELEC)=39.678 | | E(HARM)=0.000 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=7.849 | | 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)=-5292.885 E(kin)=4282.791 temperature=352.502 | | Etotal =-9575.676 grad(E)=29.266 E(BOND)=1502.520 E(ANGL)=1235.080 | | E(DIHE)=2006.964 E(IMPR)=250.934 E(VDW )=496.096 E(ELEC)=-15146.703 | | E(HARM)=0.000 E(CDIH)=9.964 E(NCS )=0.000 E(NOE )=69.469 | | 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 100 steps ----------------------- | E(kin)+E(total)=140.828 E(kin)=45.744 temperature=3.765 | | Etotal =109.651 grad(E)=0.340 E(BOND)=42.653 E(ANGL)=28.524 | | E(DIHE)=9.648 E(IMPR)=23.311 E(VDW )=29.674 E(ELEC)=56.227 | | E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=8.305 | | 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 505850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5439.850 E(kin)=4251.357 temperature=349.915 | | Etotal =-9691.207 grad(E)=28.854 E(BOND)=1543.586 E(ANGL)=1190.824 | | E(DIHE)=1998.971 E(IMPR)=219.365 E(VDW )=537.433 E(ELEC)=-15256.193 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=69.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5415.902 E(kin)=4258.223 temperature=350.480 | | Etotal =-9674.125 grad(E)=29.025 E(BOND)=1492.854 E(ANGL)=1189.693 | | E(DIHE)=2002.198 E(IMPR)=234.459 E(VDW )=565.136 E(ELEC)=-15238.364 | | E(HARM)=0.000 E(CDIH)=10.208 E(NCS )=0.000 E(NOE )=69.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.171 E(kin)=28.943 temperature=2.382 | | Etotal =34.771 grad(E)=0.315 E(BOND)=31.521 E(ANGL)=25.516 | | E(DIHE)=5.000 E(IMPR)=15.711 E(VDW )=28.643 E(ELEC)=34.803 | | E(HARM)=0.000 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=6.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5333.891 E(kin)=4274.602 temperature=351.828 | | Etotal =-9608.493 grad(E)=29.185 E(BOND)=1499.298 E(ANGL)=1219.951 | | E(DIHE)=2005.375 E(IMPR)=245.442 E(VDW )=519.109 E(ELEC)=-15177.257 | | E(HARM)=0.000 E(CDIH)=10.045 E(NCS )=0.000 E(NOE )=69.543 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.360 E(kin)=42.525 temperature=3.500 | | Etotal =102.822 grad(E)=0.350 E(BOND)=39.557 E(ANGL)=34.889 | | E(DIHE)=8.686 E(IMPR)=22.469 E(VDW )=43.815 E(ELEC)=66.170 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=7.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5431.009 E(kin)=4260.891 temperature=350.700 | | Etotal =-9691.901 grad(E)=28.983 E(BOND)=1508.526 E(ANGL)=1184.708 | | E(DIHE)=1999.954 E(IMPR)=246.482 E(VDW )=558.966 E(ELEC)=-15267.366 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=70.685 | | 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)=-5440.149 E(kin)=4252.372 temperature=349.999 | | Etotal =-9692.520 grad(E)=28.880 E(BOND)=1482.228 E(ANGL)=1209.312 | | E(DIHE)=1998.764 E(IMPR)=238.788 E(VDW )=555.247 E(ELEC)=-15252.345 | | E(HARM)=0.000 E(CDIH)=8.049 E(NCS )=0.000 E(NOE )=67.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.750 E(kin)=31.967 temperature=2.631 | | Etotal =40.864 grad(E)=0.328 E(BOND)=34.556 E(ANGL)=25.719 | | E(DIHE)=6.285 E(IMPR)=13.181 E(VDW )=19.496 E(ELEC)=39.062 | | E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=5.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5360.455 E(kin)=4269.044 temperature=351.371 | | Etotal =-9629.500 grad(E)=29.109 E(BOND)=1495.031 E(ANGL)=1217.291 | | E(DIHE)=2003.722 E(IMPR)=243.779 E(VDW )=528.144 E(ELEC)=-15196.029 | | E(HARM)=0.000 E(CDIH)=9.546 E(NCS )=0.000 E(NOE )=69.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.846 E(kin)=41.284 temperature=3.398 | | Etotal =98.339 grad(E)=0.369 E(BOND)=39.074 E(ANGL)=33.159 | | E(DIHE)=8.640 E(IMPR)=20.746 E(VDW )=42.186 E(ELEC)=68.720 | | E(HARM)=0.000 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=7.206 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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 4076 SELRPN: 695 atoms have been selected out of 4076 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 4076 SELRPN: 695 atoms have been selected out of 4076 SELRPN: 695 atoms have been selected out of 4076 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 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 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 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 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 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 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 81 atoms have been selected out of 4076 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : -0.04060 -0.00989 0.04728 ang. mom. [amu A/ps] :-144420.31259 111705.38102 213647.08481 kin. ener. [Kcal/mol] : 0.96976 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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)=-5623.656 E(kin)=3960.134 temperature=325.945 | | Etotal =-9583.791 grad(E)=28.977 E(BOND)=1481.662 E(ANGL)=1221.089 | | E(DIHE)=1999.954 E(IMPR)=345.075 E(VDW )=558.966 E(ELEC)=-15267.366 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=70.685 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 507890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6037.730 E(kin)=3964.770 temperature=326.327 | | Etotal =-10002.500 grad(E)=27.993 E(BOND)=1432.261 E(ANGL)=1088.939 | | E(DIHE)=1988.761 E(IMPR)=235.947 E(VDW )=561.490 E(ELEC)=-15403.450 | | E(HARM)=0.000 E(CDIH)=21.158 E(NCS )=0.000 E(NOE )=72.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5862.950 E(kin)=3999.481 temperature=329.184 | | Etotal =-9862.430 grad(E)=28.318 E(BOND)=1434.686 E(ANGL)=1158.167 | | E(DIHE)=2003.668 E(IMPR)=248.088 E(VDW )=537.860 E(ELEC)=-15321.097 | | E(HARM)=0.000 E(CDIH)=9.685 E(NCS )=0.000 E(NOE )=66.513 | | 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)=135.126 E(kin)=26.603 temperature=2.190 | | Etotal =123.239 grad(E)=0.249 E(BOND)=25.976 E(ANGL)=31.504 | | E(DIHE)=7.533 E(IMPR)=22.784 E(VDW )=24.114 E(ELEC)=69.013 | | E(HARM)=0.000 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=5.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6113.762 E(kin)=3927.197 temperature=323.234 | | Etotal =-10040.959 grad(E)=27.850 E(BOND)=1439.167 E(ANGL)=1159.003 | | E(DIHE)=1996.548 E(IMPR)=229.241 E(VDW )=605.742 E(ELEC)=-15563.530 | | E(HARM)=0.000 E(CDIH)=14.930 E(NCS )=0.000 E(NOE )=77.938 | | 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)=-6103.852 E(kin)=3956.571 temperature=325.652 | | Etotal =-10060.423 grad(E)=27.887 E(BOND)=1407.744 E(ANGL)=1131.443 | | E(DIHE)=1993.709 E(IMPR)=226.152 E(VDW )=573.650 E(ELEC)=-15474.981 | | E(HARM)=0.000 E(CDIH)=12.758 E(NCS )=0.000 E(NOE )=69.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.030 E(kin)=26.640 temperature=2.193 | | Etotal =37.471 grad(E)=0.177 E(BOND)=24.525 E(ANGL)=20.889 | | E(DIHE)=6.224 E(IMPR)=12.586 E(VDW )=44.825 E(ELEC)=72.470 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=7.876 | | E(COUP)=0.000 E(CARB)=0.000 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)=-5983.401 E(kin)=3978.026 temperature=327.418 | | Etotal =-9961.427 grad(E)=28.102 E(BOND)=1421.215 E(ANGL)=1144.805 | | E(DIHE)=1998.688 E(IMPR)=237.120 E(VDW )=555.755 E(ELEC)=-15398.039 | | E(HARM)=0.000 E(CDIH)=11.222 E(NCS )=0.000 E(NOE )=67.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.843 E(kin)=34.191 temperature=2.814 | | Etotal =134.522 grad(E)=0.305 E(BOND)=28.628 E(ANGL)=29.883 | | E(DIHE)=8.517 E(IMPR)=21.425 E(VDW )=40.195 E(ELEC)=104.534 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=6.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6117.148 E(kin)=3898.794 temperature=320.897 | | Etotal =-10015.942 grad(E)=28.273 E(BOND)=1437.653 E(ANGL)=1202.457 | | E(DIHE)=1992.585 E(IMPR)=236.678 E(VDW )=577.002 E(ELEC)=-15536.022 | | E(HARM)=0.000 E(CDIH)=10.938 E(NCS )=0.000 E(NOE )=62.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6106.370 E(kin)=3949.301 temperature=325.054 | | Etotal =-10055.671 grad(E)=27.848 E(BOND)=1404.264 E(ANGL)=1132.694 | | E(DIHE)=2005.748 E(IMPR)=221.005 E(VDW )=569.929 E(ELEC)=-15469.297 | | E(HARM)=0.000 E(CDIH)=10.220 E(NCS )=0.000 E(NOE )=69.766 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.252 E(kin)=23.324 temperature=1.920 | | Etotal =24.808 grad(E)=0.241 E(BOND)=23.312 E(ANGL)=30.293 | | E(DIHE)=7.889 E(IMPR)=9.789 E(VDW )=26.548 E(ELEC)=39.981 | | E(HARM)=0.000 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=7.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6024.391 E(kin)=3968.451 temperature=326.630 | | Etotal =-9992.842 grad(E)=28.018 E(BOND)=1415.565 E(ANGL)=1140.768 | | E(DIHE)=2001.041 E(IMPR)=231.749 E(VDW )=560.480 E(ELEC)=-15421.792 | | E(HARM)=0.000 E(CDIH)=10.888 E(NCS )=0.000 E(NOE )=68.460 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.953 E(kin)=33.824 temperature=2.784 | | Etotal =119.345 grad(E)=0.309 E(BOND)=28.131 E(ANGL)=30.558 | | E(DIHE)=8.954 E(IMPR)=19.892 E(VDW )=36.833 E(ELEC)=94.584 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=7.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6142.945 E(kin)=3931.493 temperature=323.588 | | Etotal =-10074.437 grad(E)=28.229 E(BOND)=1407.283 E(ANGL)=1192.551 | | E(DIHE)=1998.086 E(IMPR)=221.706 E(VDW )=520.611 E(ELEC)=-15496.832 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=76.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6143.758 E(kin)=3953.926 temperature=325.434 | | Etotal =-10097.684 grad(E)=27.727 E(BOND)=1399.067 E(ANGL)=1141.793 | | E(DIHE)=2007.204 E(IMPR)=231.042 E(VDW )=564.854 E(ELEC)=-15518.551 | | E(HARM)=0.000 E(CDIH)=7.650 E(NCS )=0.000 E(NOE )=69.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.824 E(kin)=33.833 temperature=2.785 | | Etotal =36.555 grad(E)=0.331 E(BOND)=22.257 E(ANGL)=22.265 | | E(DIHE)=6.315 E(IMPR)=10.815 E(VDW )=15.834 E(ELEC)=22.342 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=6.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6054.232 E(kin)=3964.820 temperature=326.331 | | Etotal =-10019.052 grad(E)=27.945 E(BOND)=1411.440 E(ANGL)=1141.024 | | E(DIHE)=2002.582 E(IMPR)=231.572 E(VDW )=561.573 E(ELEC)=-15445.982 | | E(HARM)=0.000 E(CDIH)=10.078 E(NCS )=0.000 E(NOE )=68.659 | | 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 200 steps ----------------------- | E(kin)+E(total)=132.175 E(kin)=34.406 temperature=2.832 | | Etotal =114.356 grad(E)=0.339 E(BOND)=27.720 E(ANGL)=28.714 | | E(DIHE)=8.788 E(IMPR)=18.058 E(VDW )=32.921 E(ELEC)=92.681 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=6.983 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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 4076 SELRPN: 695 atoms have been selected out of 4076 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 4076 SELRPN: 695 atoms have been selected out of 4076 SELRPN: 695 atoms have been selected out of 4076 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 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 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 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 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 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 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 81 atoms have been selected out of 4076 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : 0.05446 0.01058 0.02304 ang. mom. [amu A/ps] : 33120.06811 -44779.47720 7749.19965 kin. ener. [Kcal/mol] : 0.87878 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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)=-6224.277 E(kin)=3749.174 temperature=308.582 | | Etotal =-9973.452 grad(E)=28.353 E(BOND)=1385.565 E(ANGL)=1228.525 | | E(DIHE)=1998.086 E(IMPR)=308.435 E(VDW )=520.611 E(ELEC)=-15496.832 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=76.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6721.457 E(kin)=3682.040 temperature=303.056 | | Etotal =-10403.497 grad(E)=27.379 E(BOND)=1353.961 E(ANGL)=1089.421 | | E(DIHE)=1991.472 E(IMPR)=204.840 E(VDW )=660.671 E(ELEC)=-15791.430 | | E(HARM)=0.000 E(CDIH)=12.467 E(NCS )=0.000 E(NOE )=75.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6545.733 E(kin)=3704.856 temperature=304.934 | | Etotal =-10250.589 grad(E)=27.649 E(BOND)=1384.902 E(ANGL)=1124.284 | | E(DIHE)=1998.846 E(IMPR)=225.325 E(VDW )=583.496 E(ELEC)=-15645.147 | | E(HARM)=0.000 E(CDIH)=7.770 E(NCS )=0.000 E(NOE )=69.935 | | 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 50 steps ----------------------- | E(kin)+E(total)=140.473 E(kin)=40.981 temperature=3.373 | | Etotal =113.700 grad(E)=0.355 E(BOND)=34.418 E(ANGL)=27.451 | | E(DIHE)=8.295 E(IMPR)=21.135 E(VDW )=33.660 E(ELEC)=82.174 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=4.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6885.630 E(kin)=3638.888 temperature=299.505 | | Etotal =-10524.518 grad(E)=27.100 E(BOND)=1394.736 E(ANGL)=1064.759 | | E(DIHE)=1989.638 E(IMPR)=206.474 E(VDW )=647.969 E(ELEC)=-15913.034 | | E(HARM)=0.000 E(CDIH)=9.653 E(NCS )=0.000 E(NOE )=75.287 | | 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)=-6820.388 E(kin)=3663.874 temperature=301.561 | | Etotal =-10484.262 grad(E)=27.206 E(BOND)=1357.861 E(ANGL)=1069.253 | | E(DIHE)=1996.177 E(IMPR)=198.859 E(VDW )=664.445 E(ELEC)=-15852.669 | | E(HARM)=0.000 E(CDIH)=10.440 E(NCS )=0.000 E(NOE )=71.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.779 E(kin)=25.135 temperature=2.069 | | Etotal =39.694 grad(E)=0.181 E(BOND)=24.847 E(ANGL)=20.878 | | E(DIHE)=6.659 E(IMPR)=9.943 E(VDW )=10.023 E(ELEC)=39.244 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=10.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6683.060 E(kin)=3684.365 temperature=303.248 | | Etotal =-10367.425 grad(E)=27.427 E(BOND)=1371.382 E(ANGL)=1096.768 | | E(DIHE)=1997.511 E(IMPR)=212.092 E(VDW )=623.971 E(ELEC)=-15748.908 | | E(HARM)=0.000 E(CDIH)=9.105 E(NCS )=0.000 E(NOE )=70.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.803 E(kin)=39.692 temperature=3.267 | | Etotal =144.577 grad(E)=0.358 E(BOND)=32.921 E(ANGL)=36.767 | | E(DIHE)=7.639 E(IMPR)=21.163 E(VDW )=47.486 E(ELEC)=122.117 | | E(HARM)=0.000 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=8.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6975.513 E(kin)=3642.284 temperature=299.784 | | Etotal =-10617.798 grad(E)=26.956 E(BOND)=1358.646 E(ANGL)=1043.670 | | E(DIHE)=2003.071 E(IMPR)=189.714 E(VDW )=724.964 E(ELEC)=-16011.476 | | E(HARM)=0.000 E(CDIH)=9.979 E(NCS )=0.000 E(NOE )=63.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6930.022 E(kin)=3656.124 temperature=300.923 | | Etotal =-10586.147 grad(E)=26.972 E(BOND)=1346.633 E(ANGL)=1070.562 | | E(DIHE)=1990.176 E(IMPR)=196.817 E(VDW )=684.716 E(ELEC)=-15949.046 | | E(HARM)=0.000 E(CDIH)=9.781 E(NCS )=0.000 E(NOE )=64.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.383 E(kin)=22.839 temperature=1.880 | | Etotal =31.628 grad(E)=0.240 E(BOND)=24.981 E(ANGL)=20.834 | | E(DIHE)=6.216 E(IMPR)=8.172 E(VDW )=23.530 E(ELEC)=42.968 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=4.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6765.381 E(kin)=3674.951 temperature=302.473 | | Etotal =-10440.332 grad(E)=27.275 E(BOND)=1363.132 E(ANGL)=1088.033 | | E(DIHE)=1995.066 E(IMPR)=207.000 E(VDW )=644.219 E(ELEC)=-15815.621 | | E(HARM)=0.000 E(CDIH)=9.330 E(NCS )=0.000 E(NOE )=68.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.751 E(kin)=37.436 temperature=3.081 | | Etotal =157.795 grad(E)=0.389 E(BOND)=32.660 E(ANGL)=34.620 | | E(DIHE)=7.984 E(IMPR)=19.306 E(VDW )=50.078 E(ELEC)=139.493 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=7.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6969.947 E(kin)=3665.418 temperature=301.688 | | Etotal =-10635.365 grad(E)=26.793 E(BOND)=1328.973 E(ANGL)=1103.767 | | E(DIHE)=1985.401 E(IMPR)=199.916 E(VDW )=754.274 E(ELEC)=-16087.084 | | E(HARM)=0.000 E(CDIH)=7.298 E(NCS )=0.000 E(NOE )=72.091 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6955.009 E(kin)=3644.567 temperature=299.972 | | Etotal =-10599.576 grad(E)=26.866 E(BOND)=1340.650 E(ANGL)=1057.986 | | E(DIHE)=1993.935 E(IMPR)=201.277 E(VDW )=693.961 E(ELEC)=-15962.437 | | E(HARM)=0.000 E(CDIH)=9.209 E(NCS )=0.000 E(NOE )=65.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.237 E(kin)=24.570 temperature=2.022 | | Etotal =27.270 grad(E)=0.170 E(BOND)=25.640 E(ANGL)=22.815 | | E(DIHE)=3.657 E(IMPR)=13.528 E(VDW )=31.992 E(ELEC)=62.038 | | E(HARM)=0.000 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=6.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6812.788 E(kin)=3667.355 temperature=301.848 | | Etotal =-10480.143 grad(E)=27.173 E(BOND)=1357.512 E(ANGL)=1080.521 | | E(DIHE)=1994.783 E(IMPR)=205.570 E(VDW )=656.655 E(ELEC)=-15852.325 | | E(HARM)=0.000 E(CDIH)=9.300 E(NCS )=0.000 E(NOE )=67.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.484 E(kin)=37.082 temperature=3.052 | | Etotal =153.672 grad(E)=0.390 E(BOND)=32.544 E(ANGL)=34.617 | | E(DIHE)=7.169 E(IMPR)=18.205 E(VDW )=50.996 E(ELEC)=139.991 | | E(HARM)=0.000 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=7.562 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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 4076 SELRPN: 695 atoms have been selected out of 4076 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 4076 SELRPN: 695 atoms have been selected out of 4076 SELRPN: 695 atoms have been selected out of 4076 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 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 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 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 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 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 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 81 atoms have been selected out of 4076 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : -0.03218 -0.00002 -0.00139 ang. mom. [amu A/ps] :-297296.28325 121856.08627 93228.70347 kin. ener. [Kcal/mol] : 0.25266 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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)=-7247.930 E(kin)=3308.916 temperature=272.346 | | Etotal =-10556.847 grad(E)=26.996 E(BOND)=1308.120 E(ANGL)=1142.823 | | E(DIHE)=1985.401 E(IMPR)=260.231 E(VDW )=754.274 E(ELEC)=-16087.084 | | E(HARM)=0.000 E(CDIH)=7.298 E(NCS )=0.000 E(NOE )=72.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7524.121 E(kin)=3406.090 temperature=280.344 | | Etotal =-10930.211 grad(E)=26.002 E(BOND)=1279.257 E(ANGL)=975.961 | | E(DIHE)=1992.484 E(IMPR)=185.316 E(VDW )=676.685 E(ELEC)=-16105.273 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=58.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7392.972 E(kin)=3377.060 temperature=277.955 | | Etotal =-10770.032 grad(E)=26.232 E(BOND)=1282.492 E(ANGL)=1019.173 | | E(DIHE)=1995.990 E(IMPR)=205.585 E(VDW )=711.349 E(ELEC)=-16062.270 | | E(HARM)=0.000 E(CDIH)=9.980 E(NCS )=0.000 E(NOE )=67.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.727 E(kin)=28.996 temperature=2.387 | | Etotal =77.190 grad(E)=0.286 E(BOND)=25.104 E(ANGL)=32.097 | | E(DIHE)=7.211 E(IMPR)=21.361 E(VDW )=22.161 E(ELEC)=24.729 | | E(HARM)=0.000 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=7.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7626.872 E(kin)=3378.747 temperature=278.093 | | Etotal =-11005.619 grad(E)=25.498 E(BOND)=1260.837 E(ANGL)=969.705 | | E(DIHE)=2004.936 E(IMPR)=192.593 E(VDW )=709.805 E(ELEC)=-16236.802 | | E(HARM)=0.000 E(CDIH)=10.871 E(NCS )=0.000 E(NOE )=82.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7597.619 E(kin)=3352.559 temperature=275.938 | | Etotal =-10950.177 grad(E)=25.839 E(BOND)=1264.418 E(ANGL)=984.645 | | E(DIHE)=1993.552 E(IMPR)=208.144 E(VDW )=679.447 E(ELEC)=-16154.759 | | E(HARM)=0.000 E(CDIH)=8.327 E(NCS )=0.000 E(NOE )=66.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.578 E(kin)=23.267 temperature=1.915 | | Etotal =27.974 grad(E)=0.230 E(BOND)=30.090 E(ANGL)=23.433 | | E(DIHE)=7.232 E(IMPR)=9.797 E(VDW )=17.043 E(ELEC)=37.930 | | E(HARM)=0.000 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=9.223 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7495.295 E(kin)=3364.809 temperature=276.946 | | Etotal =-10860.105 grad(E)=26.036 E(BOND)=1273.455 E(ANGL)=1001.909 | | E(DIHE)=1994.771 E(IMPR)=206.864 E(VDW )=695.398 E(ELEC)=-16108.514 | | E(HARM)=0.000 E(CDIH)=9.154 E(NCS )=0.000 E(NOE )=66.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.465 E(kin)=29.002 temperature=2.387 | | Etotal =107.161 grad(E)=0.325 E(BOND)=29.145 E(ANGL)=32.980 | | E(DIHE)=7.324 E(IMPR)=16.666 E(VDW )=25.401 E(ELEC)=56.247 | | E(HARM)=0.000 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=8.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7651.352 E(kin)=3340.767 temperature=274.967 | | Etotal =-10992.119 grad(E)=25.661 E(BOND)=1267.327 E(ANGL)=996.222 | | E(DIHE)=1978.259 E(IMPR)=204.219 E(VDW )=710.813 E(ELEC)=-16222.417 | | E(HARM)=0.000 E(CDIH)=6.632 E(NCS )=0.000 E(NOE )=66.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7629.780 E(kin)=3343.388 temperature=275.183 | | Etotal =-10973.168 grad(E)=25.786 E(BOND)=1258.966 E(ANGL)=979.292 | | E(DIHE)=1998.933 E(IMPR)=200.671 E(VDW )=694.296 E(ELEC)=-16176.736 | | E(HARM)=0.000 E(CDIH)=8.214 E(NCS )=0.000 E(NOE )=63.197 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.050 E(kin)=23.846 temperature=1.963 | | Etotal =27.534 grad(E)=0.168 E(BOND)=26.207 E(ANGL)=22.538 | | E(DIHE)=7.084 E(IMPR)=8.202 E(VDW )=34.478 E(ELEC)=41.650 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=8.630 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7540.124 E(kin)=3357.669 temperature=276.358 | | Etotal =-10897.792 grad(E)=25.952 E(BOND)=1268.625 E(ANGL)=994.370 | | E(DIHE)=1996.158 E(IMPR)=204.800 E(VDW )=695.031 E(ELEC)=-16131.255 | | E(HARM)=0.000 E(CDIH)=8.840 E(NCS )=0.000 E(NOE )=65.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.664 E(kin)=29.193 temperature=2.403 | | Etotal =103.678 grad(E)=0.306 E(BOND)=29.015 E(ANGL)=31.751 | | E(DIHE)=7.506 E(IMPR)=14.701 E(VDW )=28.752 E(ELEC)=61.005 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=8.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7668.662 E(kin)=3357.704 temperature=276.361 | | Etotal =-11026.366 grad(E)=25.678 E(BOND)=1277.917 E(ANGL)=977.038 | | E(DIHE)=2002.479 E(IMPR)=203.488 E(VDW )=667.261 E(ELEC)=-16238.778 | | E(HARM)=0.000 E(CDIH)=8.795 E(NCS )=0.000 E(NOE )=75.434 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7665.768 E(kin)=3344.176 temperature=275.248 | | Etotal =-11009.944 grad(E)=25.682 E(BOND)=1257.455 E(ANGL)=987.944 | | E(DIHE)=2001.176 E(IMPR)=201.807 E(VDW )=685.031 E(ELEC)=-16218.743 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=69.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.321 E(kin)=26.388 temperature=2.172 | | Etotal =30.787 grad(E)=0.130 E(BOND)=24.055 E(ANGL)=21.097 | | E(DIHE)=8.919 E(IMPR)=6.856 E(VDW )=13.794 E(ELEC)=25.018 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=5.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7571.535 E(kin)=3354.296 temperature=276.081 | | Etotal =-10925.830 grad(E)=25.885 E(BOND)=1265.833 E(ANGL)=992.764 | | E(DIHE)=1997.413 E(IMPR)=204.052 E(VDW )=692.531 E(ELEC)=-16153.127 | | E(HARM)=0.000 E(CDIH)=8.159 E(NCS )=0.000 E(NOE )=66.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.730 E(kin)=29.110 temperature=2.396 | | Etotal =103.233 grad(E)=0.297 E(BOND)=28.275 E(ANGL)=29.582 | | E(DIHE)=8.177 E(IMPR)=13.249 E(VDW )=26.198 E(ELEC)=66.203 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=8.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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 4076 SELRPN: 695 atoms have been selected out of 4076 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 4076 SELRPN: 695 atoms have been selected out of 4076 SELRPN: 695 atoms have been selected out of 4076 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 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 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 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 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 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 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 81 atoms have been selected out of 4076 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : -0.04157 -0.01173 -0.00461 ang. mom. [amu A/ps] : 51463.06166 112937.74737 -34062.85103 kin. ener. [Kcal/mol] : 0.45960 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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)=-7858.254 E(kin)=3092.694 temperature=254.549 | | Etotal =-10950.948 grad(E)=26.013 E(BOND)=1257.308 E(ANGL)=1009.681 | | E(DIHE)=2002.479 E(IMPR)=266.872 E(VDW )=667.261 E(ELEC)=-16238.778 | | E(HARM)=0.000 E(CDIH)=8.795 E(NCS )=0.000 E(NOE )=75.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8290.758 E(kin)=3051.976 temperature=251.198 | | Etotal =-11342.734 grad(E)=24.861 E(BOND)=1240.087 E(ANGL)=920.802 | | E(DIHE)=1985.575 E(IMPR)=193.434 E(VDW )=655.938 E(ELEC)=-16411.423 | | E(HARM)=0.000 E(CDIH)=5.818 E(NCS )=0.000 E(NOE )=67.035 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8131.926 E(kin)=3089.873 temperature=254.317 | | Etotal =-11221.799 grad(E)=25.035 E(BOND)=1230.337 E(ANGL)=940.768 | | E(DIHE)=1994.326 E(IMPR)=196.707 E(VDW )=651.694 E(ELEC)=-16311.685 | | E(HARM)=0.000 E(CDIH)=7.756 E(NCS )=0.000 E(NOE )=68.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.225 E(kin)=31.695 temperature=2.609 | | Etotal =106.111 grad(E)=0.382 E(BOND)=35.765 E(ANGL)=24.520 | | E(DIHE)=7.370 E(IMPR)=12.595 E(VDW )=10.744 E(ELEC)=67.257 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=5.105 | | 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 521043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8505.835 E(kin)=3011.827 temperature=247.893 | | Etotal =-11517.661 grad(E)=24.335 E(BOND)=1241.132 E(ANGL)=892.173 | | E(DIHE)=1994.898 E(IMPR)=170.434 E(VDW )=781.671 E(ELEC)=-16686.776 | | E(HARM)=0.000 E(CDIH)=13.826 E(NCS )=0.000 E(NOE )=74.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8406.112 E(kin)=3062.424 temperature=252.058 | | Etotal =-11468.535 grad(E)=24.479 E(BOND)=1207.914 E(ANGL)=904.581 | | E(DIHE)=1989.970 E(IMPR)=181.028 E(VDW )=736.892 E(ELEC)=-16565.569 | | E(HARM)=0.000 E(CDIH)=8.189 E(NCS )=0.000 E(NOE )=68.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.878 E(kin)=23.036 temperature=1.896 | | Etotal =65.686 grad(E)=0.223 E(BOND)=28.728 E(ANGL)=20.565 | | E(DIHE)=7.083 E(IMPR)=5.411 E(VDW )=42.626 E(ELEC)=105.291 | | E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=3.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8269.019 E(kin)=3076.148 temperature=253.187 | | Etotal =-11345.167 grad(E)=24.757 E(BOND)=1219.125 E(ANGL)=922.674 | | E(DIHE)=1992.148 E(IMPR)=188.867 E(VDW )=694.293 E(ELEC)=-16438.627 | | E(HARM)=0.000 E(CDIH)=7.973 E(NCS )=0.000 E(NOE )=68.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.462 E(kin)=30.919 temperature=2.545 | | Etotal =151.680 grad(E)=0.419 E(BOND)=34.321 E(ANGL)=28.973 | | E(DIHE)=7.549 E(IMPR)=12.466 E(VDW )=52.734 E(ELEC)=154.658 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=4.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8498.607 E(kin)=3006.297 temperature=247.438 | | Etotal =-11504.905 grad(E)=24.267 E(BOND)=1222.764 E(ANGL)=898.328 | | E(DIHE)=2010.825 E(IMPR)=173.060 E(VDW )=807.437 E(ELEC)=-16697.623 | | E(HARM)=0.000 E(CDIH)=12.932 E(NCS )=0.000 E(NOE )=67.372 | | 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)=-8500.275 E(kin)=3035.859 temperature=249.871 | | Etotal =-11536.134 grad(E)=24.305 E(BOND)=1197.572 E(ANGL)=888.374 | | E(DIHE)=2002.627 E(IMPR)=183.613 E(VDW )=785.972 E(ELEC)=-16669.407 | | E(HARM)=0.000 E(CDIH)=9.218 E(NCS )=0.000 E(NOE )=65.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.101 E(kin)=22.163 temperature=1.824 | | Etotal =23.530 grad(E)=0.156 E(BOND)=32.836 E(ANGL)=17.828 | | E(DIHE)=7.183 E(IMPR)=10.062 E(VDW )=8.646 E(ELEC)=32.654 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=3.800 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8346.105 E(kin)=3062.718 temperature=252.082 | | Etotal =-11408.823 grad(E)=24.606 E(BOND)=1211.941 E(ANGL)=911.241 | | E(DIHE)=1995.641 E(IMPR)=187.116 E(VDW )=724.853 E(ELEC)=-16515.553 | | E(HARM)=0.000 E(CDIH)=8.388 E(NCS )=0.000 E(NOE )=67.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.932 E(kin)=34.085 temperature=2.805 | | Etotal =153.709 grad(E)=0.413 E(BOND)=35.326 E(ANGL)=30.447 | | E(DIHE)=8.922 E(IMPR)=11.979 E(VDW )=61.210 E(ELEC)=167.741 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=4.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8459.426 E(kin)=3082.546 temperature=253.714 | | Etotal =-11541.972 grad(E)=24.198 E(BOND)=1215.023 E(ANGL)=881.534 | | E(DIHE)=2002.601 E(IMPR)=195.803 E(VDW )=686.217 E(ELEC)=-16600.290 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=71.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8469.364 E(kin)=3034.865 temperature=249.790 | | Etotal =-11504.230 grad(E)=24.391 E(BOND)=1195.978 E(ANGL)=886.202 | | E(DIHE)=2005.773 E(IMPR)=187.211 E(VDW )=789.328 E(ELEC)=-16648.600 | | E(HARM)=0.000 E(CDIH)=11.455 E(NCS )=0.000 E(NOE )=68.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.467 E(kin)=26.211 temperature=2.157 | | Etotal =26.922 grad(E)=0.176 E(BOND)=29.341 E(ANGL)=23.107 | | E(DIHE)=3.910 E(IMPR)=9.651 E(VDW )=42.638 E(ELEC)=37.603 | | E(HARM)=0.000 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=5.279 | | 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)=-8376.919 E(kin)=3055.755 temperature=251.509 | | Etotal =-11432.675 grad(E)=24.552 E(BOND)=1207.950 E(ANGL)=904.981 | | E(DIHE)=1998.174 E(IMPR)=187.140 E(VDW )=740.972 E(ELEC)=-16548.815 | | E(HARM)=0.000 E(CDIH)=9.155 E(NCS )=0.000 E(NOE )=67.769 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.441 E(kin)=34.475 temperature=2.838 | | Etotal =140.028 grad(E)=0.380 E(BOND)=34.626 E(ANGL)=30.762 | | E(DIHE)=9.098 E(IMPR)=11.441 E(VDW )=63.592 E(ELEC)=157.401 | | E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=4.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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 4076 SELRPN: 695 atoms have been selected out of 4076 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 4076 SELRPN: 695 atoms have been selected out of 4076 SELRPN: 695 atoms have been selected out of 4076 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 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 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 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 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 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 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 81 atoms have been selected out of 4076 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : 0.00263 0.00491 -0.02042 ang. mom. [amu A/ps] : 125913.39010-127080.80494-138062.75222 kin. ener. [Kcal/mol] : 0.10911 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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)=-8709.520 E(kin)=2763.142 temperature=227.425 | | Etotal =-11472.663 grad(E)=24.653 E(BOND)=1196.735 E(ANGL)=912.004 | | E(DIHE)=2002.601 E(IMPR)=252.930 E(VDW )=686.217 E(ELEC)=-16600.290 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=71.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9072.831 E(kin)=2746.194 temperature=226.030 | | Etotal =-11819.025 grad(E)=23.238 E(BOND)=1135.684 E(ANGL)=827.677 | | E(DIHE)=1992.216 E(IMPR)=164.645 E(VDW )=798.854 E(ELEC)=-16817.583 | | E(HARM)=0.000 E(CDIH)=9.276 E(NCS )=0.000 E(NOE )=70.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8946.168 E(kin)=2777.140 temperature=228.577 | | Etotal =-11723.308 grad(E)=23.682 E(BOND)=1144.434 E(ANGL)=840.336 | | E(DIHE)=1998.671 E(IMPR)=175.875 E(VDW )=745.831 E(ELEC)=-16708.399 | | E(HARM)=0.000 E(CDIH)=9.486 E(NCS )=0.000 E(NOE )=70.459 | | 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)=113.359 E(kin)=30.426 temperature=2.504 | | Etotal =92.808 grad(E)=0.275 E(BOND)=30.906 E(ANGL)=22.552 | | E(DIHE)=8.447 E(IMPR)=13.082 E(VDW )=40.578 E(ELEC)=93.994 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=5.127 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 526268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9143.616 E(kin)=2754.296 temperature=226.697 | | Etotal =-11897.912 grad(E)=23.220 E(BOND)=1188.501 E(ANGL)=798.010 | | E(DIHE)=1993.945 E(IMPR)=168.742 E(VDW )=841.177 E(ELEC)=-16962.028 | | E(HARM)=0.000 E(CDIH)=8.415 E(NCS )=0.000 E(NOE )=65.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9095.717 E(kin)=2742.615 temperature=225.735 | | Etotal =-11838.333 grad(E)=23.396 E(BOND)=1137.312 E(ANGL)=819.477 | | E(DIHE)=1990.554 E(IMPR)=171.347 E(VDW )=817.789 E(ELEC)=-16853.147 | | E(HARM)=0.000 E(CDIH)=9.742 E(NCS )=0.000 E(NOE )=68.594 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.010 E(kin)=17.686 temperature=1.456 | | Etotal =32.269 grad(E)=0.205 E(BOND)=24.305 E(ANGL)=20.867 | | E(DIHE)=4.608 E(IMPR)=8.266 E(VDW )=19.593 E(ELEC)=61.007 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=2.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9020.943 E(kin)=2759.878 temperature=227.156 | | Etotal =-11780.820 grad(E)=23.539 E(BOND)=1140.873 E(ANGL)=829.906 | | E(DIHE)=1994.612 E(IMPR)=173.611 E(VDW )=781.810 E(ELEC)=-16780.773 | | E(HARM)=0.000 E(CDIH)=9.614 E(NCS )=0.000 E(NOE )=69.526 | | 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 100 steps ----------------------- | E(kin)+E(total)=110.820 E(kin)=30.286 temperature=2.493 | | Etotal =90.194 grad(E)=0.281 E(BOND)=28.029 E(ANGL)=24.099 | | E(DIHE)=7.922 E(IMPR)=11.174 E(VDW )=48.059 E(ELEC)=107.314 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=4.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9178.490 E(kin)=2746.828 temperature=226.082 | | Etotal =-11925.317 grad(E)=23.233 E(BOND)=1152.238 E(ANGL)=808.492 | | E(DIHE)=1994.645 E(IMPR)=185.812 E(VDW )=849.779 E(ELEC)=-16984.226 | | E(HARM)=0.000 E(CDIH)=8.420 E(NCS )=0.000 E(NOE )=59.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9187.428 E(kin)=2737.976 temperature=225.354 | | Etotal =-11925.404 grad(E)=23.221 E(BOND)=1132.341 E(ANGL)=813.714 | | E(DIHE)=1989.681 E(IMPR)=170.911 E(VDW )=871.476 E(ELEC)=-16977.330 | | E(HARM)=0.000 E(CDIH)=7.702 E(NCS )=0.000 E(NOE )=66.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.214 E(kin)=16.926 temperature=1.393 | | Etotal =16.346 grad(E)=0.114 E(BOND)=21.125 E(ANGL)=18.260 | | E(DIHE)=6.772 E(IMPR)=6.880 E(VDW )=28.885 E(ELEC)=20.592 | | E(HARM)=0.000 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=3.619 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9076.438 E(kin)=2752.577 temperature=226.555 | | Etotal =-11829.015 grad(E)=23.433 E(BOND)=1138.029 E(ANGL)=824.509 | | E(DIHE)=1992.969 E(IMPR)=172.711 E(VDW )=811.699 E(ELEC)=-16846.292 | | E(HARM)=0.000 E(CDIH)=8.976 E(NCS )=0.000 E(NOE )=68.384 | | E(COUP)=0.000 E(CARB)=0.000 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)=120.143 E(kin)=28.523 temperature=2.348 | | Etotal =100.786 grad(E)=0.282 E(BOND)=26.243 E(ANGL)=23.592 | | E(DIHE)=7.908 E(IMPR)=10.032 E(VDW )=60.038 E(ELEC)=128.079 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=4.320 | | 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 530984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9210.845 E(kin)=2738.341 temperature=225.384 | | Etotal =-11949.186 grad(E)=23.273 E(BOND)=1130.756 E(ANGL)=814.696 | | E(DIHE)=2008.951 E(IMPR)=176.073 E(VDW )=839.012 E(ELEC)=-16993.614 | | E(HARM)=0.000 E(CDIH)=7.792 E(NCS )=0.000 E(NOE )=67.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9193.669 E(kin)=2737.932 temperature=225.350 | | Etotal =-11931.600 grad(E)=23.180 E(BOND)=1127.865 E(ANGL)=820.477 | | E(DIHE)=2004.416 E(IMPR)=173.053 E(VDW )=829.251 E(ELEC)=-16956.024 | | E(HARM)=0.000 E(CDIH)=7.176 E(NCS )=0.000 E(NOE )=62.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.427 E(kin)=15.549 temperature=1.280 | | Etotal =19.091 grad(E)=0.147 E(BOND)=15.790 E(ANGL)=18.315 | | E(DIHE)=7.143 E(IMPR)=8.817 E(VDW )=9.258 E(ELEC)=20.547 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=4.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9105.746 E(kin)=2748.916 temperature=226.254 | | Etotal =-11854.661 grad(E)=23.370 E(BOND)=1135.488 E(ANGL)=823.501 | | E(DIHE)=1995.830 E(IMPR)=172.796 E(VDW )=816.087 E(ELEC)=-16873.725 | | E(HARM)=0.000 E(CDIH)=8.526 E(NCS )=0.000 E(NOE )=66.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.911 E(kin)=26.662 temperature=2.194 | | Etotal =98.400 grad(E)=0.278 E(BOND)=24.458 E(ANGL)=22.458 | | E(DIHE)=9.177 E(IMPR)=9.743 E(VDW )=52.751 E(ELEC)=121.105 | | E(HARM)=0.000 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=5.145 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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 4076 SELRPN: 695 atoms have been selected out of 4076 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 4076 SELRPN: 695 atoms have been selected out of 4076 SELRPN: 695 atoms have been selected out of 4076 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 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 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 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 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 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 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 81 atoms have been selected out of 4076 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : 0.00704 0.06014 0.03676 ang. mom. [amu A/ps] : -76610.85007 19338.81325 -56441.72840 kin. ener. [Kcal/mol] : 1.22206 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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)=-9512.707 E(kin)=2410.793 temperature=198.424 | | Etotal =-11923.500 grad(E)=23.388 E(BOND)=1113.508 E(ANGL)=844.103 | | E(DIHE)=2008.951 E(IMPR)=189.600 E(VDW )=839.012 E(ELEC)=-16993.614 | | E(HARM)=0.000 E(CDIH)=7.792 E(NCS )=0.000 E(NOE )=67.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9809.473 E(kin)=2434.313 temperature=200.360 | | Etotal =-12243.786 grad(E)=22.422 E(BOND)=1115.708 E(ANGL)=746.719 | | E(DIHE)=1987.527 E(IMPR)=170.262 E(VDW )=871.866 E(ELEC)=-17215.692 | | E(HARM)=0.000 E(CDIH)=8.554 E(NCS )=0.000 E(NOE )=71.269 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9691.144 E(kin)=2466.176 temperature=202.983 | | Etotal =-12157.319 grad(E)=22.739 E(BOND)=1078.921 E(ANGL)=788.097 | | E(DIHE)=1997.247 E(IMPR)=172.132 E(VDW )=818.492 E(ELEC)=-17090.107 | | E(HARM)=0.000 E(CDIH)=8.782 E(NCS )=0.000 E(NOE )=69.118 | | 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)=102.936 E(kin)=31.593 temperature=2.600 | | Etotal =92.897 grad(E)=0.277 E(BOND)=38.936 E(ANGL)=23.721 | | E(DIHE)=7.167 E(IMPR)=9.017 E(VDW )=19.858 E(ELEC)=59.910 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=4.300 | | 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 532944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9906.481 E(kin)=2411.569 temperature=198.488 | | Etotal =-12318.049 grad(E)=22.371 E(BOND)=1119.725 E(ANGL)=771.260 | | E(DIHE)=1981.329 E(IMPR)=162.324 E(VDW )=901.266 E(ELEC)=-17330.898 | | E(HARM)=0.000 E(CDIH)=7.139 E(NCS )=0.000 E(NOE )=69.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9867.825 E(kin)=2442.101 temperature=201.001 | | Etotal =-12309.926 grad(E)=22.276 E(BOND)=1072.706 E(ANGL)=760.271 | | E(DIHE)=1985.181 E(IMPR)=164.003 E(VDW )=903.520 E(ELEC)=-17268.133 | | E(HARM)=0.000 E(CDIH)=7.792 E(NCS )=0.000 E(NOE )=64.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.817 E(kin)=20.596 temperature=1.695 | | Etotal =32.812 grad(E)=0.220 E(BOND)=36.679 E(ANGL)=18.741 | | E(DIHE)=5.373 E(IMPR)=6.563 E(VDW )=12.746 E(ELEC)=36.447 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=4.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9779.484 E(kin)=2454.138 temperature=201.992 | | Etotal =-12233.623 grad(E)=22.508 E(BOND)=1075.813 E(ANGL)=774.184 | | E(DIHE)=1991.214 E(IMPR)=168.067 E(VDW )=861.006 E(ELEC)=-17179.120 | | E(HARM)=0.000 E(CDIH)=8.287 E(NCS )=0.000 E(NOE )=66.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.654 E(kin)=29.259 temperature=2.408 | | Etotal =103.322 grad(E)=0.341 E(BOND)=37.952 E(ANGL)=25.506 | | E(DIHE)=8.747 E(IMPR)=8.872 E(VDW )=45.671 E(ELEC)=101.892 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=4.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9914.741 E(kin)=2418.115 temperature=199.027 | | Etotal =-12332.855 grad(E)=22.397 E(BOND)=1095.124 E(ANGL)=781.231 | | E(DIHE)=1982.306 E(IMPR)=168.861 E(VDW )=906.575 E(ELEC)=-17337.265 | | E(HARM)=0.000 E(CDIH)=6.784 E(NCS )=0.000 E(NOE )=63.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9907.461 E(kin)=2430.984 temperature=200.086 | | Etotal =-12338.444 grad(E)=22.168 E(BOND)=1068.128 E(ANGL)=752.652 | | E(DIHE)=1982.211 E(IMPR)=165.033 E(VDW )=917.488 E(ELEC)=-17304.497 | | E(HARM)=0.000 E(CDIH)=10.320 E(NCS )=0.000 E(NOE )=70.220 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.594 E(kin)=20.669 temperature=1.701 | | Etotal =22.960 grad(E)=0.211 E(BOND)=33.009 E(ANGL)=18.373 | | E(DIHE)=5.072 E(IMPR)=8.228 E(VDW )=12.170 E(ELEC)=26.414 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=2.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9822.143 E(kin)=2446.420 temperature=201.357 | | Etotal =-12268.563 grad(E)=22.394 E(BOND)=1073.252 E(ANGL)=767.007 | | E(DIHE)=1988.213 E(IMPR)=167.056 E(VDW )=879.833 E(ELEC)=-17220.912 | | E(HARM)=0.000 E(CDIH)=8.965 E(NCS )=0.000 E(NOE )=68.024 | | 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 150 steps ----------------------- | E(kin)+E(total)=112.980 E(kin)=28.849 temperature=2.374 | | Etotal =98.663 grad(E)=0.343 E(BOND)=36.559 E(ANGL)=25.480 | | E(DIHE)=8.809 E(IMPR)=8.780 E(VDW )=46.356 E(ELEC)=103.185 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=4.606 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 534071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9915.886 E(kin)=2424.225 temperature=199.530 | | Etotal =-12340.110 grad(E)=22.130 E(BOND)=1106.573 E(ANGL)=761.364 | | E(DIHE)=1991.689 E(IMPR)=171.779 E(VDW )=808.040 E(ELEC)=-17249.254 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=65.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9905.287 E(kin)=2430.305 temperature=200.030 | | Etotal =-12335.592 grad(E)=22.140 E(BOND)=1058.006 E(ANGL)=761.619 | | E(DIHE)=1990.181 E(IMPR)=163.569 E(VDW )=854.543 E(ELEC)=-17238.055 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=65.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.858 E(kin)=19.269 temperature=1.586 | | Etotal =20.725 grad(E)=0.239 E(BOND)=33.518 E(ANGL)=16.913 | | E(DIHE)=5.964 E(IMPR)=7.411 E(VDW )=40.161 E(ELEC)=37.437 | | E(HARM)=0.000 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=6.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9842.929 E(kin)=2442.391 temperature=201.025 | | Etotal =-12285.320 grad(E)=22.331 E(BOND)=1069.440 E(ANGL)=765.660 | | E(DIHE)=1988.705 E(IMPR)=166.184 E(VDW )=873.511 E(ELEC)=-17225.198 | | E(HARM)=0.000 E(CDIH)=8.870 E(NCS )=0.000 E(NOE )=67.508 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.351 E(kin)=27.672 temperature=2.278 | | Etotal =90.833 grad(E)=0.339 E(BOND)=36.426 E(ANGL)=23.746 | | E(DIHE)=8.235 E(IMPR)=8.592 E(VDW )=46.204 E(ELEC)=91.601 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=5.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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 4076 SELRPN: 695 atoms have been selected out of 4076 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 4076 SELRPN: 695 atoms have been selected out of 4076 SELRPN: 695 atoms have been selected out of 4076 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 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 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 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 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 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 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 81 atoms have been selected out of 4076 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : 0.01196 0.00685 -0.04212 ang. mom. [amu A/ps] : -91724.38077 74118.43951 -22641.62911 kin. ener. [Kcal/mol] : 0.47828 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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)=-10207.572 E(kin)=2115.644 temperature=174.132 | | Etotal =-12323.216 grad(E)=22.209 E(BOND)=1089.023 E(ANGL)=789.915 | | E(DIHE)=1991.689 E(IMPR)=177.672 E(VDW )=808.040 E(ELEC)=-17249.254 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=65.455 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 535196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10548.750 E(kin)=2134.911 temperature=175.717 | | Etotal =-12683.661 grad(E)=20.900 E(BOND)=1015.794 E(ANGL)=695.329 | | E(DIHE)=1983.386 E(IMPR)=156.998 E(VDW )=960.873 E(ELEC)=-17568.057 | | E(HARM)=0.000 E(CDIH)=9.303 E(NCS )=0.000 E(NOE )=62.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10404.927 E(kin)=2168.030 temperature=178.443 | | Etotal =-12572.957 grad(E)=21.207 E(BOND)=1010.517 E(ANGL)=710.816 | | E(DIHE)=1989.200 E(IMPR)=156.625 E(VDW )=874.898 E(ELEC)=-17386.586 | | E(HARM)=0.000 E(CDIH)=8.166 E(NCS )=0.000 E(NOE )=63.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.112 E(kin)=20.322 temperature=1.673 | | Etotal =93.010 grad(E)=0.293 E(BOND)=34.159 E(ANGL)=26.213 | | E(DIHE)=7.282 E(IMPR)=8.160 E(VDW )=59.428 E(ELEC)=117.911 | | E(HARM)=0.000 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=4.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10633.236 E(kin)=2120.549 temperature=174.535 | | Etotal =-12753.785 grad(E)=20.699 E(BOND)=1013.126 E(ANGL)=679.742 | | E(DIHE)=1988.566 E(IMPR)=140.575 E(VDW )=1029.533 E(ELEC)=-17687.497 | | E(HARM)=0.000 E(CDIH)=10.512 E(NCS )=0.000 E(NOE )=71.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10598.064 E(kin)=2135.763 temperature=175.787 | | Etotal =-12733.827 grad(E)=20.793 E(BOND)=1000.177 E(ANGL)=689.729 | | E(DIHE)=1982.779 E(IMPR)=144.001 E(VDW )=1006.666 E(ELEC)=-17636.304 | | E(HARM)=0.000 E(CDIH)=7.926 E(NCS )=0.000 E(NOE )=71.201 | | 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)=27.513 E(kin)=12.819 temperature=1.055 | | Etotal =27.052 grad(E)=0.133 E(BOND)=30.267 E(ANGL)=13.075 | | E(DIHE)=3.082 E(IMPR)=7.101 E(VDW )=37.905 E(ELEC)=66.592 | | E(HARM)=0.000 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=2.477 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10501.496 E(kin)=2151.896 temperature=177.115 | | Etotal =-12653.392 grad(E)=21.000 E(BOND)=1005.347 E(ANGL)=700.272 | | E(DIHE)=1985.990 E(IMPR)=150.313 E(VDW )=940.782 E(ELEC)=-17511.445 | | E(HARM)=0.000 E(CDIH)=8.046 E(NCS )=0.000 E(NOE )=67.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.978 E(kin)=23.430 temperature=1.928 | | Etotal =105.646 grad(E)=0.308 E(BOND)=32.683 E(ANGL)=23.242 | | E(DIHE)=6.448 E(IMPR)=9.917 E(VDW )=82.613 E(ELEC)=157.349 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=5.411 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 538361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10679.137 E(kin)=2124.714 temperature=174.878 | | Etotal =-12803.851 grad(E)=20.535 E(BOND)=1008.346 E(ANGL)=685.798 | | E(DIHE)=1984.691 E(IMPR)=141.964 E(VDW )=1000.855 E(ELEC)=-17691.944 | | E(HARM)=0.000 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=59.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10662.173 E(kin)=2132.139 temperature=175.489 | | Etotal =-12794.312 grad(E)=20.651 E(BOND)=992.116 E(ANGL)=673.365 | | E(DIHE)=1987.048 E(IMPR)=142.219 E(VDW )=1014.141 E(ELEC)=-17672.191 | | E(HARM)=0.000 E(CDIH)=6.900 E(NCS )=0.000 E(NOE )=62.089 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.726 E(kin)=12.879 temperature=1.060 | | Etotal =18.914 grad(E)=0.157 E(BOND)=36.524 E(ANGL)=20.190 | | E(DIHE)=3.881 E(IMPR)=6.138 E(VDW )=13.413 E(ELEC)=30.435 | | E(HARM)=0.000 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=4.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10555.055 E(kin)=2145.310 temperature=176.573 | | Etotal =-12700.365 grad(E)=20.884 E(BOND)=1000.937 E(ANGL)=691.303 | | E(DIHE)=1986.343 E(IMPR)=147.615 E(VDW )=965.235 E(ELEC)=-17565.027 | | E(HARM)=0.000 E(CDIH)=7.664 E(NCS )=0.000 E(NOE )=65.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.191 E(kin)=22.539 temperature=1.855 | | Etotal =109.421 grad(E)=0.314 E(BOND)=34.579 E(ANGL)=25.630 | | E(DIHE)=5.743 E(IMPR)=9.627 E(VDW )=76.196 E(ELEC)=150.188 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=5.573 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 540006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10666.238 E(kin)=2113.029 temperature=173.916 | | Etotal =-12779.267 grad(E)=20.932 E(BOND)=1002.256 E(ANGL)=692.893 | | E(DIHE)=1998.675 E(IMPR)=150.457 E(VDW )=984.460 E(ELEC)=-17679.284 | | E(HARM)=0.000 E(CDIH)=7.398 E(NCS )=0.000 E(NOE )=63.878 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10664.763 E(kin)=2124.777 temperature=174.883 | | Etotal =-12789.540 grad(E)=20.665 E(BOND)=984.269 E(ANGL)=684.988 | | E(DIHE)=1987.861 E(IMPR)=148.921 E(VDW )=1002.093 E(ELEC)=-17669.318 | | E(HARM)=0.000 E(CDIH)=7.945 E(NCS )=0.000 E(NOE )=63.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.060 E(kin)=13.495 temperature=1.111 | | Etotal =14.429 grad(E)=0.219 E(BOND)=33.753 E(ANGL)=16.534 | | E(DIHE)=6.038 E(IMPR)=6.646 E(VDW )=12.084 E(ELEC)=29.587 | | E(HARM)=0.000 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=4.306 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10582.482 E(kin)=2140.177 temperature=176.151 | | Etotal =-12722.659 grad(E)=20.829 E(BOND)=996.770 E(ANGL)=689.724 | | E(DIHE)=1986.722 E(IMPR)=147.941 E(VDW )=974.450 E(ELEC)=-17591.100 | | E(HARM)=0.000 E(CDIH)=7.735 E(NCS )=0.000 E(NOE )=65.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.216 E(kin)=22.485 temperature=1.851 | | Etotal =102.581 grad(E)=0.308 E(BOND)=35.124 E(ANGL)=23.843 | | E(DIHE)=5.855 E(IMPR)=8.993 E(VDW )=68.158 E(ELEC)=138.476 | | E(HARM)=0.000 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=5.346 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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 4076 SELRPN: 695 atoms have been selected out of 4076 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 4076 SELRPN: 695 atoms have been selected out of 4076 SELRPN: 695 atoms have been selected out of 4076 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 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 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 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 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 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 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 81 atoms have been selected out of 4076 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : 0.01310 0.00306 0.00060 ang. mom. [amu A/ps] : 1845.13396-120292.98849-110918.06593 kin. ener. [Kcal/mol] : 0.04413 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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)=-10948.922 E(kin)=1807.560 temperature=148.774 | | Etotal =-12756.481 grad(E)=21.067 E(BOND)=993.941 E(ANGL)=717.625 | | E(DIHE)=1998.675 E(IMPR)=156.826 E(VDW )=984.460 E(ELEC)=-17679.284 | | E(HARM)=0.000 E(CDIH)=7.398 E(NCS )=0.000 E(NOE )=63.878 | | 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 541526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11256.375 E(kin)=1842.801 temperature=151.675 | | Etotal =-13099.176 grad(E)=19.680 E(BOND)=946.113 E(ANGL)=633.764 | | E(DIHE)=1990.032 E(IMPR)=132.974 E(VDW )=994.042 E(ELEC)=-17859.633 | | E(HARM)=0.000 E(CDIH)=7.381 E(NCS )=0.000 E(NOE )=56.152 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11128.228 E(kin)=1860.408 temperature=153.124 | | Etotal =-12988.636 grad(E)=19.952 E(BOND)=942.342 E(ANGL)=650.448 | | E(DIHE)=1997.951 E(IMPR)=141.307 E(VDW )=977.194 E(ELEC)=-17761.668 | | E(HARM)=0.000 E(CDIH)=6.839 E(NCS )=0.000 E(NOE )=56.952 | | 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 50 steps ----------------------- | E(kin)+E(total)=97.830 E(kin)=19.202 temperature=1.580 | | Etotal =88.227 grad(E)=0.343 E(BOND)=28.972 E(ANGL)=17.348 | | E(DIHE)=5.106 E(IMPR)=6.704 E(VDW )=6.696 E(ELEC)=67.592 | | E(HARM)=0.000 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=4.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11366.749 E(kin)=1819.641 temperature=149.769 | | Etotal =-13186.391 grad(E)=19.530 E(BOND)=957.562 E(ANGL)=614.643 | | E(DIHE)=1983.995 E(IMPR)=127.252 E(VDW )=1107.247 E(ELEC)=-18048.314 | | E(HARM)=0.000 E(CDIH)=6.943 E(NCS )=0.000 E(NOE )=64.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11301.374 E(kin)=1835.874 temperature=151.105 | | Etotal =-13137.248 grad(E)=19.511 E(BOND)=928.599 E(ANGL)=609.946 | | E(DIHE)=1987.504 E(IMPR)=130.374 E(VDW )=1057.471 E(ELEC)=-17919.983 | | E(HARM)=0.000 E(CDIH)=6.761 E(NCS )=0.000 E(NOE )=62.080 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.855 E(kin)=18.999 temperature=1.564 | | Etotal =46.521 grad(E)=0.272 E(BOND)=31.353 E(ANGL)=18.527 | | E(DIHE)=5.890 E(IMPR)=6.787 E(VDW )=48.443 E(ELEC)=81.583 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=2.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11214.801 E(kin)=1848.141 temperature=152.114 | | Etotal =-13062.942 grad(E)=19.731 E(BOND)=935.470 E(ANGL)=630.197 | | E(DIHE)=1992.727 E(IMPR)=135.841 E(VDW )=1017.333 E(ELEC)=-17840.826 | | E(HARM)=0.000 E(CDIH)=6.800 E(NCS )=0.000 E(NOE )=59.516 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.171 E(kin)=22.701 temperature=1.868 | | Etotal =102.447 grad(E)=0.380 E(BOND)=30.958 E(ANGL)=27.059 | | E(DIHE)=7.593 E(IMPR)=8.682 E(VDW )=52.980 E(ELEC)=108.987 | | E(HARM)=0.000 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=4.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11382.755 E(kin)=1828.237 temperature=150.476 | | Etotal =-13210.992 grad(E)=19.470 E(BOND)=964.664 E(ANGL)=591.696 | | E(DIHE)=1996.971 E(IMPR)=133.970 E(VDW )=1098.615 E(ELEC)=-18058.485 | | E(HARM)=0.000 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=55.153 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11374.273 E(kin)=1824.442 temperature=150.164 | | Etotal =-13198.715 grad(E)=19.328 E(BOND)=916.416 E(ANGL)=614.531 | | E(DIHE)=1981.895 E(IMPR)=135.036 E(VDW )=1076.180 E(ELEC)=-17995.907 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=66.553 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.007 E(kin)=13.610 temperature=1.120 | | Etotal =15.342 grad(E)=0.248 E(BOND)=36.538 E(ANGL)=13.873 | | E(DIHE)=5.514 E(IMPR)=5.711 E(VDW )=20.622 E(ELEC)=37.311 | | E(HARM)=0.000 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=4.014 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11267.958 E(kin)=1840.241 temperature=151.464 | | Etotal =-13108.200 grad(E)=19.597 E(BOND)=929.119 E(ANGL)=624.975 | | E(DIHE)=1989.116 E(IMPR)=135.572 E(VDW )=1036.949 E(ELEC)=-17892.519 | | E(HARM)=0.000 E(CDIH)=6.726 E(NCS )=0.000 E(NOE )=61.862 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.806 E(kin)=23.024 temperature=1.895 | | Etotal =105.698 grad(E)=0.391 E(BOND)=34.127 E(ANGL)=24.634 | | E(DIHE)=8.640 E(IMPR)=7.827 E(VDW )=52.750 E(ELEC)=117.164 | | E(HARM)=0.000 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=5.430 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 543273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11344.927 E(kin)=1820.189 temperature=149.814 | | Etotal =-13165.116 grad(E)=19.222 E(BOND)=961.529 E(ANGL)=632.936 | | E(DIHE)=1994.286 E(IMPR)=140.658 E(VDW )=1015.869 E(ELEC)=-17979.794 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=64.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11365.031 E(kin)=1817.141 temperature=149.563 | | Etotal =-13182.172 grad(E)=19.355 E(BOND)=914.370 E(ANGL)=614.529 | | E(DIHE)=2003.634 E(IMPR)=140.086 E(VDW )=1028.957 E(ELEC)=-17948.437 | | E(HARM)=0.000 E(CDIH)=6.578 E(NCS )=0.000 E(NOE )=58.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.301 E(kin)=16.945 temperature=1.395 | | Etotal =26.371 grad(E)=0.212 E(BOND)=35.996 E(ANGL)=12.209 | | E(DIHE)=3.942 E(IMPR)=5.652 E(VDW )=25.273 E(ELEC)=47.299 | | E(HARM)=0.000 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=4.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11292.227 E(kin)=1834.466 temperature=150.989 | | Etotal =-13126.693 grad(E)=19.536 E(BOND)=925.432 E(ANGL)=622.363 | | E(DIHE)=1992.746 E(IMPR)=136.701 E(VDW )=1034.951 E(ELEC)=-17906.499 | | E(HARM)=0.000 E(CDIH)=6.689 E(NCS )=0.000 E(NOE )=60.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.452 E(kin)=23.862 temperature=1.964 | | Etotal =97.871 grad(E)=0.370 E(BOND)=35.188 E(ANGL)=22.646 | | E(DIHE)=9.970 E(IMPR)=7.600 E(VDW )=47.525 E(ELEC)=106.963 | | E(HARM)=0.000 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=5.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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 4076 SELRPN: 695 atoms have been selected out of 4076 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 4076 SELRPN: 695 atoms have been selected out of 4076 SELRPN: 695 atoms have been selected out of 4076 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 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 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 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 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 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 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 81 atoms have been selected out of 4076 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : 0.00721 -0.03390 0.02008 ang. mom. [amu A/ps] : 24286.61178 -44387.26951 71732.01718 kin. ener. [Kcal/mol] : 0.39073 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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)=-11611.097 E(kin)=1525.103 temperature=125.526 | | Etotal =-13136.200 grad(E)=19.417 E(BOND)=961.529 E(ANGL)=657.753 | | E(DIHE)=1994.286 E(IMPR)=144.757 E(VDW )=1015.869 E(ELEC)=-17979.794 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=64.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11957.016 E(kin)=1541.006 temperature=126.835 | | Etotal =-13498.022 grad(E)=17.893 E(BOND)=907.161 E(ANGL)=546.797 | | E(DIHE)=1991.507 E(IMPR)=127.381 E(VDW )=1038.386 E(ELEC)=-18178.803 | | E(HARM)=0.000 E(CDIH)=8.753 E(NCS )=0.000 E(NOE )=60.796 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11832.272 E(kin)=1561.072 temperature=128.487 | | Etotal =-13393.344 grad(E)=18.241 E(BOND)=866.043 E(ANGL)=571.836 | | E(DIHE)=1997.628 E(IMPR)=129.898 E(VDW )=1006.691 E(ELEC)=-18035.215 | | E(HARM)=0.000 E(CDIH)=7.536 E(NCS )=0.000 E(NOE )=62.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.498 E(kin)=25.715 temperature=2.117 | | Etotal =84.946 grad(E)=0.340 E(BOND)=35.662 E(ANGL)=22.015 | | E(DIHE)=4.344 E(IMPR)=4.434 E(VDW )=16.132 E(ELEC)=65.375 | | E(HARM)=0.000 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=3.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12002.908 E(kin)=1527.236 temperature=125.702 | | Etotal =-13530.144 grad(E)=17.769 E(BOND)=898.514 E(ANGL)=531.794 | | E(DIHE)=1986.518 E(IMPR)=128.390 E(VDW )=1119.511 E(ELEC)=-18262.968 | | E(HARM)=0.000 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=62.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11989.159 E(kin)=1523.894 temperature=125.427 | | Etotal =-13513.054 grad(E)=17.795 E(BOND)=852.561 E(ANGL)=555.760 | | E(DIHE)=1985.853 E(IMPR)=126.527 E(VDW )=1091.314 E(ELEC)=-18193.420 | | E(HARM)=0.000 E(CDIH)=7.304 E(NCS )=0.000 E(NOE )=61.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.620 E(kin)=12.366 temperature=1.018 | | Etotal =19.240 grad(E)=0.155 E(BOND)=31.556 E(ANGL)=10.724 | | E(DIHE)=3.203 E(IMPR)=4.591 E(VDW )=21.466 E(ELEC)=45.156 | | E(HARM)=0.000 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=2.611 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11910.715 E(kin)=1542.483 temperature=126.957 | | Etotal =-13453.199 grad(E)=18.018 E(BOND)=859.302 E(ANGL)=563.798 | | E(DIHE)=1991.741 E(IMPR)=128.212 E(VDW )=1049.003 E(ELEC)=-18114.318 | | E(HARM)=0.000 E(CDIH)=7.420 E(NCS )=0.000 E(NOE )=61.644 | | 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 100 steps ----------------------- | E(kin)+E(total)=108.483 E(kin)=27.434 temperature=2.258 | | Etotal =85.881 grad(E)=0.346 E(BOND)=34.340 E(ANGL)=19.090 | | E(DIHE)=7.016 E(IMPR)=4.818 E(VDW )=46.376 E(ELEC)=97.024 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=3.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12042.417 E(kin)=1528.330 temperature=125.792 | | Etotal =-13570.747 grad(E)=17.665 E(BOND)=880.014 E(ANGL)=544.034 | | E(DIHE)=1984.827 E(IMPR)=116.876 E(VDW )=1096.197 E(ELEC)=-18255.242 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=56.892 | | 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)=-12027.709 E(kin)=1523.645 temperature=125.406 | | Etotal =-13551.354 grad(E)=17.703 E(BOND)=848.658 E(ANGL)=536.604 | | E(DIHE)=1987.919 E(IMPR)=126.059 E(VDW )=1114.343 E(ELEC)=-18230.895 | | E(HARM)=0.000 E(CDIH)=6.969 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)=8.936 E(kin)=11.559 temperature=0.951 | | Etotal =12.427 grad(E)=0.141 E(BOND)=26.276 E(ANGL)=10.178 | | E(DIHE)=2.828 E(IMPR)=4.856 E(VDW )=8.644 E(ELEC)=25.613 | | E(HARM)=0.000 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=2.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11949.713 E(kin)=1536.204 temperature=126.440 | | Etotal =-13485.917 grad(E)=17.913 E(BOND)=855.754 E(ANGL)=554.733 | | E(DIHE)=1990.467 E(IMPR)=127.494 E(VDW )=1070.783 E(ELEC)=-18153.177 | | E(HARM)=0.000 E(CDIH)=7.270 E(NCS )=0.000 E(NOE )=60.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.470 E(kin)=25.003 temperature=2.058 | | Etotal =84.318 grad(E)=0.329 E(BOND)=32.272 E(ANGL)=21.020 | | E(DIHE)=6.223 E(IMPR)=4.936 E(VDW )=49.066 E(ELEC)=97.542 | | E(HARM)=0.000 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=3.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12004.114 E(kin)=1508.402 temperature=124.152 | | Etotal =-13512.517 grad(E)=18.047 E(BOND)=893.588 E(ANGL)=537.801 | | E(DIHE)=2005.376 E(IMPR)=128.806 E(VDW )=1115.241 E(ELEC)=-18261.173 | | E(HARM)=0.000 E(CDIH)=6.215 E(NCS )=0.000 E(NOE )=61.630 | | 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)=-12029.796 E(kin)=1513.774 temperature=124.594 | | Etotal =-13543.570 grad(E)=17.722 E(BOND)=852.198 E(ANGL)=548.929 | | E(DIHE)=1996.573 E(IMPR)=121.876 E(VDW )=1098.975 E(ELEC)=-18226.101 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=58.556 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.443 E(kin)=12.251 temperature=1.008 | | Etotal =17.709 grad(E)=0.167 E(BOND)=29.602 E(ANGL)=8.259 | | E(DIHE)=5.587 E(IMPR)=5.087 E(VDW )=11.953 E(ELEC)=27.170 | | E(HARM)=0.000 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=2.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11969.734 E(kin)=1530.596 temperature=125.978 | | Etotal =-13500.330 grad(E)=17.865 E(BOND)=854.865 E(ANGL)=553.282 | | E(DIHE)=1991.993 E(IMPR)=126.090 E(VDW )=1077.831 E(ELEC)=-18171.408 | | E(HARM)=0.000 E(CDIH)=6.809 E(NCS )=0.000 E(NOE )=60.208 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.060 E(kin)=24.510 temperature=2.017 | | Etotal =77.677 grad(E)=0.308 E(BOND)=31.663 E(ANGL)=18.835 | | E(DIHE)=6.621 E(IMPR)=5.537 E(VDW )=44.613 E(ELEC)=91.201 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=3.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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 4076 SELRPN: 695 atoms have been selected out of 4076 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 4076 SELRPN: 695 atoms have been selected out of 4076 SELRPN: 695 atoms have been selected out of 4076 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 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 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 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 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 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 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 81 atoms have been selected out of 4076 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : 0.00401 -0.00186 0.01591 ang. mom. [amu A/ps] : 17315.50797 -58622.79023 20128.26052 kin. ener. [Kcal/mol] : 0.06642 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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)=-12293.074 E(kin)=1201.216 temperature=98.868 | | Etotal =-13494.289 grad(E)=18.163 E(BOND)=893.588 E(ANGL)=556.028 | | E(DIHE)=2005.376 E(IMPR)=128.806 E(VDW )=1115.241 E(ELEC)=-18261.173 | | E(HARM)=0.000 E(CDIH)=6.215 E(NCS )=0.000 E(NOE )=61.630 | | 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 547898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12624.918 E(kin)=1232.936 temperature=101.479 | | Etotal =-13857.855 grad(E)=16.302 E(BOND)=837.666 E(ANGL)=465.711 | | E(DIHE)=1989.173 E(IMPR)=112.619 E(VDW )=1093.242 E(ELEC)=-18419.230 | | E(HARM)=0.000 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=57.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12497.729 E(kin)=1256.084 temperature=103.384 | | Etotal =-13753.814 grad(E)=16.423 E(BOND)=811.416 E(ANGL)=490.280 | | E(DIHE)=1997.092 E(IMPR)=111.825 E(VDW )=1076.916 E(ELEC)=-18305.251 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=58.609 | | 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)=106.204 E(kin)=25.260 temperature=2.079 | | Etotal =93.239 grad(E)=0.540 E(BOND)=29.446 E(ANGL)=23.143 | | E(DIHE)=5.583 E(IMPR)=4.862 E(VDW )=11.052 E(ELEC)=51.012 | | E(HARM)=0.000 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=2.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12695.152 E(kin)=1225.737 temperature=100.886 | | Etotal =-13920.889 grad(E)=15.415 E(BOND)=822.223 E(ANGL)=444.906 | | E(DIHE)=1999.910 E(IMPR)=104.370 E(VDW )=1212.550 E(ELEC)=-18569.058 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=56.775 | | 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)=-12682.181 E(kin)=1222.655 temperature=100.633 | | Etotal =-13904.836 grad(E)=15.823 E(BOND)=791.248 E(ANGL)=457.078 | | E(DIHE)=1995.214 E(IMPR)=109.053 E(VDW )=1158.757 E(ELEC)=-18482.189 | | E(HARM)=0.000 E(CDIH)=7.609 E(NCS )=0.000 E(NOE )=58.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.276 E(kin)=15.986 temperature=1.316 | | Etotal =17.059 grad(E)=0.360 E(BOND)=19.956 E(ANGL)=12.995 | | E(DIHE)=4.300 E(IMPR)=4.328 E(VDW )=26.700 E(ELEC)=37.406 | | E(HARM)=0.000 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=2.656 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12589.955 E(kin)=1239.370 temperature=102.008 | | Etotal =-13829.325 grad(E)=16.123 E(BOND)=801.332 E(ANGL)=473.679 | | E(DIHE)=1996.153 E(IMPR)=110.439 E(VDW )=1117.837 E(ELEC)=-18393.720 | | E(HARM)=0.000 E(CDIH)=6.454 E(NCS )=0.000 E(NOE )=58.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.634 E(kin)=26.948 temperature=2.218 | | Etotal =100.966 grad(E)=0.548 E(BOND)=27.099 E(ANGL)=25.057 | | E(DIHE)=5.070 E(IMPR)=4.807 E(VDW )=45.739 E(ELEC)=99.134 | | E(HARM)=0.000 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=2.398 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 549211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12705.317 E(kin)=1222.796 temperature=100.644 | | Etotal =-13928.113 grad(E)=15.518 E(BOND)=822.041 E(ANGL)=474.785 | | E(DIHE)=1993.362 E(IMPR)=111.827 E(VDW )=1194.128 E(ELEC)=-18584.994 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=55.228 | | 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)=-12699.449 E(kin)=1216.510 temperature=100.127 | | Etotal =-13915.959 grad(E)=15.739 E(BOND)=789.454 E(ANGL)=474.518 | | E(DIHE)=1991.663 E(IMPR)=108.325 E(VDW )=1200.609 E(ELEC)=-18545.489 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=58.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.456 E(kin)=12.630 temperature=1.040 | | Etotal =13.761 grad(E)=0.271 E(BOND)=22.204 E(ANGL)=9.975 | | E(DIHE)=4.006 E(IMPR)=5.247 E(VDW )=5.912 E(ELEC)=19.454 | | E(HARM)=0.000 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=3.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12626.453 E(kin)=1231.750 temperature=101.381 | | Etotal =-13858.203 grad(E)=15.995 E(BOND)=797.373 E(ANGL)=473.959 | | E(DIHE)=1994.656 E(IMPR)=109.734 E(VDW )=1145.427 E(ELEC)=-18444.309 | | E(HARM)=0.000 E(CDIH)=6.347 E(NCS )=0.000 E(NOE )=58.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.524 E(kin)=25.562 temperature=2.104 | | Etotal =92.343 grad(E)=0.508 E(BOND)=26.177 E(ANGL)=21.257 | | E(DIHE)=5.193 E(IMPR)=5.057 E(VDW )=54.119 E(ELEC)=108.612 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=2.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12675.097 E(kin)=1212.588 temperature=99.804 | | Etotal =-13887.685 grad(E)=15.821 E(BOND)=833.683 E(ANGL)=475.067 | | E(DIHE)=1995.908 E(IMPR)=109.106 E(VDW )=1162.131 E(ELEC)=-18526.073 | | E(HARM)=0.000 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=56.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12686.211 E(kin)=1210.980 temperature=99.672 | | Etotal =-13897.190 grad(E)=15.782 E(BOND)=794.356 E(ANGL)=471.850 | | E(DIHE)=1988.957 E(IMPR)=110.267 E(VDW )=1185.760 E(ELEC)=-18514.902 | | E(HARM)=0.000 E(CDIH)=7.425 E(NCS )=0.000 E(NOE )=59.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.094 E(kin)=10.046 temperature=0.827 | | Etotal =10.893 grad(E)=0.132 E(BOND)=23.570 E(ANGL)=5.871 | | E(DIHE)=3.168 E(IMPR)=3.360 E(VDW )=27.140 E(ELEC)=33.866 | | E(HARM)=0.000 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=2.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12641.392 E(kin)=1226.557 temperature=100.954 | | Etotal =-13867.950 grad(E)=15.942 E(BOND)=796.619 E(ANGL)=473.431 | | E(DIHE)=1993.231 E(IMPR)=109.867 E(VDW )=1155.511 E(ELEC)=-18461.957 | | E(HARM)=0.000 E(CDIH)=6.616 E(NCS )=0.000 E(NOE )=58.732 | | 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)=99.235 E(kin)=24.417 temperature=2.010 | | Etotal =81.915 grad(E)=0.454 E(BOND)=25.584 E(ANGL)=18.664 | | E(DIHE)=5.369 E(IMPR)=4.696 E(VDW )=51.824 E(ELEC)=100.342 | | E(HARM)=0.000 E(CDIH)=1.500 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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 4076 SELRPN: 695 atoms have been selected out of 4076 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 4076 SELRPN: 695 atoms have been selected out of 4076 SELRPN: 695 atoms have been selected out of 4076 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 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 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 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 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 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 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 81 atoms have been selected out of 4076 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : 0.00868 -0.00702 -0.00033 ang. mom. [amu A/ps] : -5580.23991 105057.81603 -53323.12256 kin. ener. [Kcal/mol] : 0.03038 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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)=-12993.875 E(kin)=893.810 temperature=73.566 | | Etotal =-13887.685 grad(E)=15.821 E(BOND)=833.683 E(ANGL)=475.067 | | E(DIHE)=1995.908 E(IMPR)=109.106 E(VDW )=1162.131 E(ELEC)=-18526.073 | | E(HARM)=0.000 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=56.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13297.159 E(kin)=921.846 temperature=75.874 | | Etotal =-14219.006 grad(E)=13.953 E(BOND)=744.106 E(ANGL)=412.876 | | E(DIHE)=1980.951 E(IMPR)=96.815 E(VDW )=1190.981 E(ELEC)=-18704.059 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=54.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13190.990 E(kin)=948.502 temperature=78.068 | | Etotal =-14139.492 grad(E)=14.256 E(BOND)=729.638 E(ANGL)=424.736 | | E(DIHE)=1987.252 E(IMPR)=100.892 E(VDW )=1158.866 E(ELEC)=-18603.860 | | E(HARM)=0.000 E(CDIH)=6.903 E(NCS )=0.000 E(NOE )=56.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.248 E(kin)=25.601 temperature=2.107 | | Etotal =77.182 grad(E)=0.421 E(BOND)=25.164 E(ANGL)=15.634 | | E(DIHE)=3.631 E(IMPR)=5.076 E(VDW )=17.169 E(ELEC)=66.043 | | E(HARM)=0.000 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=1.834 | | 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 551829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13352.824 E(kin)=910.410 temperature=74.933 | | Etotal =-14263.234 grad(E)=13.624 E(BOND)=750.814 E(ANGL)=379.823 | | E(DIHE)=1987.658 E(IMPR)=89.018 E(VDW )=1222.103 E(ELEC)=-18753.253 | | E(HARM)=0.000 E(CDIH)=5.851 E(NCS )=0.000 E(NOE )=54.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13334.044 E(kin)=917.524 temperature=75.518 | | Etotal =-14251.568 grad(E)=13.756 E(BOND)=715.143 E(ANGL)=406.345 | | E(DIHE)=1981.742 E(IMPR)=95.803 E(VDW )=1211.959 E(ELEC)=-18726.616 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=58.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.445 E(kin)=10.287 temperature=0.847 | | Etotal =15.793 grad(E)=0.192 E(BOND)=24.453 E(ANGL)=10.213 | | E(DIHE)=3.384 E(IMPR)=6.265 E(VDW )=11.371 E(ELEC)=30.390 | | E(HARM)=0.000 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=5.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13262.517 E(kin)=933.013 temperature=76.793 | | Etotal =-14195.530 grad(E)=14.006 E(BOND)=722.391 E(ANGL)=415.541 | | E(DIHE)=1984.497 E(IMPR)=98.347 E(VDW )=1185.413 E(ELEC)=-18665.238 | | E(HARM)=0.000 E(CDIH)=6.373 E(NCS )=0.000 E(NOE )=57.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.931 E(kin)=24.910 temperature=2.050 | | Etotal =79.016 grad(E)=0.412 E(BOND)=25.848 E(ANGL)=16.091 | | E(DIHE)=4.461 E(IMPR)=6.244 E(VDW )=30.278 E(ELEC)=80.062 | | E(HARM)=0.000 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=4.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13350.763 E(kin)=927.041 temperature=76.302 | | Etotal =-14277.805 grad(E)=13.547 E(BOND)=736.585 E(ANGL)=399.211 | | E(DIHE)=1980.661 E(IMPR)=102.815 E(VDW )=1228.763 E(ELEC)=-18786.311 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=54.527 | | 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)=-13356.897 E(kin)=911.437 temperature=75.017 | | Etotal =-14268.334 grad(E)=13.666 E(BOND)=715.352 E(ANGL)=395.303 | | E(DIHE)=1984.217 E(IMPR)=95.024 E(VDW )=1236.838 E(ELEC)=-18755.347 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=54.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.742 E(kin)=9.070 temperature=0.747 | | Etotal =9.848 grad(E)=0.185 E(BOND)=24.566 E(ANGL)=9.522 | | E(DIHE)=3.493 E(IMPR)=5.032 E(VDW )=10.543 E(ELEC)=26.251 | | E(HARM)=0.000 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=2.674 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13293.977 E(kin)=925.821 temperature=76.201 | | Etotal =-14219.798 grad(E)=13.893 E(BOND)=720.045 E(ANGL)=408.795 | | E(DIHE)=1984.404 E(IMPR)=97.240 E(VDW )=1202.554 E(ELEC)=-18695.274 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=56.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=92.260 E(kin)=23.336 temperature=1.921 | | Etotal =73.298 grad(E)=0.387 E(BOND)=25.643 E(ANGL)=17.142 | | E(DIHE)=4.166 E(IMPR)=6.073 E(VDW )=35.155 E(ELEC)=79.418 | | E(HARM)=0.000 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=4.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13346.133 E(kin)=897.969 temperature=73.909 | | Etotal =-14244.102 grad(E)=14.070 E(BOND)=756.729 E(ANGL)=409.382 | | E(DIHE)=1995.153 E(IMPR)=93.929 E(VDW )=1243.372 E(ELEC)=-18804.979 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=56.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13357.161 E(kin)=910.454 temperature=74.936 | | Etotal =-14267.615 grad(E)=13.670 E(BOND)=716.007 E(ANGL)=405.589 | | E(DIHE)=1991.842 E(IMPR)=93.848 E(VDW )=1211.735 E(ELEC)=-18747.843 | | E(HARM)=0.000 E(CDIH)=5.920 E(NCS )=0.000 E(NOE )=55.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.272 E(kin)=8.691 temperature=0.715 | | Etotal =11.334 grad(E)=0.141 E(BOND)=26.390 E(ANGL)=7.582 | | E(DIHE)=5.091 E(IMPR)=2.688 E(VDW )=10.928 E(ELEC)=26.068 | | E(HARM)=0.000 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=1.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13309.773 E(kin)=921.979 temperature=75.885 | | Etotal =-14231.752 grad(E)=13.837 E(BOND)=719.035 E(ANGL)=407.993 | | E(DIHE)=1986.263 E(IMPR)=96.392 E(VDW )=1204.849 E(ELEC)=-18708.417 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=56.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=84.532 E(kin)=21.716 temperature=1.787 | | Etotal =67.009 grad(E)=0.356 E(BOND)=25.891 E(ANGL)=15.385 | | E(DIHE)=5.465 E(IMPR)=5.624 E(VDW )=31.186 E(ELEC)=73.611 | | E(HARM)=0.000 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=3.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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 4076 SELRPN: 695 atoms have been selected out of 4076 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 4076 SELRPN: 695 atoms have been selected out of 4076 SELRPN: 695 atoms have been selected out of 4076 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 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 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 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 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 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 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 81 atoms have been selected out of 4076 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : 0.00211 0.01007 0.01763 ang. mom. [amu A/ps] : 37204.20599 34562.15504 35764.67102 kin. ener. [Kcal/mol] : 0.10149 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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)=-13625.192 E(kin)=618.910 temperature=50.940 | | Etotal =-14244.102 grad(E)=14.070 E(BOND)=756.729 E(ANGL)=409.382 | | E(DIHE)=1995.153 E(IMPR)=93.929 E(VDW )=1243.372 E(ELEC)=-18804.979 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=56.831 | | 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 553604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13970.022 E(kin)=628.281 temperature=51.712 | | Etotal =-14598.303 grad(E)=11.331 E(BOND)=665.668 E(ANGL)=341.073 | | E(DIHE)=1983.338 E(IMPR)=82.524 E(VDW )=1227.103 E(ELEC)=-18957.278 | | E(HARM)=0.000 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=52.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13846.684 E(kin)=649.372 temperature=53.448 | | Etotal =-14496.056 grad(E)=11.957 E(BOND)=657.596 E(ANGL)=354.997 | | E(DIHE)=1988.400 E(IMPR)=84.391 E(VDW )=1224.287 E(ELEC)=-18863.858 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=53.682 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.514 E(kin)=23.885 temperature=1.966 | | Etotal =85.137 grad(E)=0.547 E(BOND)=23.402 E(ANGL)=15.823 | | E(DIHE)=3.972 E(IMPR)=2.760 E(VDW )=7.667 E(ELEC)=46.843 | | E(HARM)=0.000 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=3.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14017.922 E(kin)=615.728 temperature=50.678 | | Etotal =-14633.650 grad(E)=10.998 E(BOND)=672.424 E(ANGL)=320.764 | | E(DIHE)=1974.376 E(IMPR)=80.208 E(VDW )=1294.544 E(ELEC)=-19035.769 | | E(HARM)=0.000 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=54.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14002.716 E(kin)=612.891 temperature=50.445 | | Etotal =-14615.607 grad(E)=11.270 E(BOND)=647.802 E(ANGL)=335.070 | | E(DIHE)=1977.040 E(IMPR)=80.769 E(VDW )=1262.652 E(ELEC)=-18976.753 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=52.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.055 E(kin)=8.836 temperature=0.727 | | Etotal =11.964 grad(E)=0.229 E(BOND)=17.923 E(ANGL)=6.897 | | E(DIHE)=2.396 E(IMPR)=3.803 E(VDW )=21.460 E(ELEC)=28.821 | | E(HARM)=0.000 E(CDIH)=0.882 E(NCS )=0.000 E(NOE )=2.208 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13924.700 E(kin)=631.131 temperature=51.946 | | Etotal =-14555.831 grad(E)=11.614 E(BOND)=652.699 E(ANGL)=345.034 | | E(DIHE)=1982.720 E(IMPR)=82.580 E(VDW )=1243.470 E(ELEC)=-18920.306 | | E(HARM)=0.000 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=53.137 | | 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 100 steps ----------------------- | E(kin)+E(total)=107.800 E(kin)=25.632 temperature=2.110 | | Etotal =85.257 grad(E)=0.542 E(BOND)=21.411 E(ANGL)=15.755 | | E(DIHE)=6.559 E(IMPR)=3.784 E(VDW )=25.052 E(ELEC)=68.547 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=2.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14014.120 E(kin)=605.725 temperature=49.855 | | Etotal =-14619.845 grad(E)=11.183 E(BOND)=661.196 E(ANGL)=333.731 | | E(DIHE)=1975.803 E(IMPR)=77.424 E(VDW )=1297.283 E(ELEC)=-19020.147 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=51.312 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14021.679 E(kin)=606.877 temperature=49.950 | | Etotal =-14628.555 grad(E)=11.202 E(BOND)=643.654 E(ANGL)=337.058 | | E(DIHE)=1974.803 E(IMPR)=79.500 E(VDW )=1314.663 E(ELEC)=-19037.360 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=53.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.734 E(kin)=6.281 temperature=0.517 | | Etotal =7.532 grad(E)=0.149 E(BOND)=16.022 E(ANGL)=7.047 | | E(DIHE)=2.509 E(IMPR)=3.539 E(VDW )=11.862 E(ELEC)=20.046 | | E(HARM)=0.000 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=3.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13957.026 E(kin)=623.046 temperature=51.281 | | Etotal =-14580.073 grad(E)=11.476 E(BOND)=649.684 E(ANGL)=342.375 | | E(DIHE)=1980.081 E(IMPR)=81.553 E(VDW )=1267.201 E(ELEC)=-18959.324 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=53.389 | | 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)=99.206 E(kin)=24.122 temperature=1.985 | | Etotal =77.718 grad(E)=0.491 E(BOND)=20.233 E(ANGL)=14.006 | | E(DIHE)=6.686 E(IMPR)=3.979 E(VDW )=39.895 E(ELEC)=79.444 | | E(HARM)=0.000 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=2.975 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13992.465 E(kin)=602.952 temperature=49.627 | | Etotal =-14595.417 grad(E)=11.391 E(BOND)=669.106 E(ANGL)=348.215 | | E(DIHE)=1983.258 E(IMPR)=77.862 E(VDW )=1238.672 E(ELEC)=-18971.564 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=54.417 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14006.278 E(kin)=604.814 temperature=49.780 | | Etotal =-14611.092 grad(E)=11.279 E(BOND)=640.453 E(ANGL)=338.801 | | E(DIHE)=1982.202 E(IMPR)=78.551 E(VDW )=1251.698 E(ELEC)=-18959.613 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=51.544 | | 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)=6.319 E(kin)=3.695 temperature=0.304 | | Etotal =8.348 grad(E)=0.067 E(BOND)=15.605 E(ANGL)=5.759 | | E(DIHE)=3.477 E(IMPR)=1.605 E(VDW )=18.925 E(ELEC)=25.982 | | E(HARM)=0.000 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=1.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13969.339 E(kin)=618.488 temperature=50.906 | | Etotal =-14587.828 grad(E)=11.427 E(BOND)=647.376 E(ANGL)=341.481 | | E(DIHE)=1980.611 E(IMPR)=80.802 E(VDW )=1263.325 E(ELEC)=-18959.396 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=52.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=88.579 E(kin)=22.409 temperature=1.844 | | Etotal =68.760 grad(E)=0.435 E(BOND)=19.593 E(ANGL)=12.563 | | E(DIHE)=6.115 E(IMPR)=3.769 E(VDW )=36.446 E(ELEC)=70.016 | | E(HARM)=0.000 E(CDIH)=0.986 E(NCS )=0.000 E(NOE )=2.833 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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 4076 SELRPN: 695 atoms have been selected out of 4076 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 4076 SELRPN: 695 atoms have been selected out of 4076 SELRPN: 695 atoms have been selected out of 4076 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 SELRPN: 4076 atoms have been selected out of 4076 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 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 SELRPN: 7 atoms have been selected out of 4076 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 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 SELRPN: 8 atoms have been selected out of 4076 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 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 SELRPN: 10 atoms have been selected out of 4076 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 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 SELRPN: 3 atoms have been selected out of 4076 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 81 atoms have been selected out of 4076 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 SELRPN: 90 atoms have been selected out of 4076 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4076 atoms have been selected out of 4076 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= 12228 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 velocity [A/ps] : 0.00368 -0.00579 0.00781 ang. mom. [amu A/ps] : -32680.89608 -28005.04909 -20950.93520 kin. ener. [Kcal/mol] : 0.02631 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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)=-14288.259 E(kin)=307.159 temperature=25.281 | | Etotal =-14595.417 grad(E)=11.391 E(BOND)=669.106 E(ANGL)=348.215 | | E(DIHE)=1983.258 E(IMPR)=77.862 E(VDW )=1238.672 E(ELEC)=-18971.564 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=54.417 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14624.495 E(kin)=315.472 temperature=25.965 | | Etotal =-14939.966 grad(E)=8.035 E(BOND)=584.648 E(ANGL)=269.767 | | E(DIHE)=1976.061 E(IMPR)=67.901 E(VDW )=1301.159 E(ELEC)=-19193.618 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=50.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14504.622 E(kin)=344.700 temperature=28.371 | | Etotal =-14849.321 grad(E)=8.629 E(BOND)=578.853 E(ANGL)=284.259 | | E(DIHE)=1981.185 E(IMPR)=67.833 E(VDW )=1240.745 E(ELEC)=-19056.770 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=49.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.506 E(kin)=23.479 temperature=1.932 | | Etotal =83.197 grad(E)=0.722 E(BOND)=19.034 E(ANGL)=17.817 | | E(DIHE)=2.633 E(IMPR)=3.009 E(VDW )=26.816 E(ELEC)=74.952 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=2.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14662.637 E(kin)=306.940 temperature=25.263 | | Etotal =-14969.577 grad(E)=7.588 E(BOND)=591.179 E(ANGL)=258.600 | | E(DIHE)=1974.565 E(IMPR)=65.505 E(VDW )=1351.078 E(ELEC)=-19268.067 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=52.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14648.712 E(kin)=308.061 temperature=25.355 | | Etotal =-14956.773 grad(E)=7.776 E(BOND)=571.017 E(ANGL)=269.933 | | E(DIHE)=1975.517 E(IMPR)=65.036 E(VDW )=1344.201 E(ELEC)=-19238.256 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=50.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.100 E(kin)=6.164 temperature=0.507 | | Etotal =10.288 grad(E)=0.253 E(BOND)=15.953 E(ANGL)=5.535 | | E(DIHE)=1.275 E(IMPR)=1.685 E(VDW )=16.366 E(ELEC)=28.170 | | E(HARM)=0.000 E(CDIH)=0.534 E(NCS )=0.000 E(NOE )=1.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14576.667 E(kin)=326.380 temperature=26.863 | | Etotal =-14903.047 grad(E)=8.203 E(BOND)=574.935 E(ANGL)=277.096 | | E(DIHE)=1978.351 E(IMPR)=66.435 E(VDW )=1292.473 E(ELEC)=-19147.513 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=50.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.446 E(kin)=25.104 temperature=2.066 | | Etotal =80.002 grad(E)=0.689 E(BOND)=17.993 E(ANGL)=15.011 | | E(DIHE)=3.509 E(IMPR)=2.811 E(VDW )=56.297 E(ELEC)=106.958 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=1.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14662.064 E(kin)=305.078 temperature=25.110 | | Etotal =-14967.142 grad(E)=7.598 E(BOND)=584.917 E(ANGL)=265.300 | | E(DIHE)=1977.089 E(IMPR)=64.877 E(VDW )=1316.744 E(ELEC)=-19231.465 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=50.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14665.950 E(kin)=303.661 temperature=24.993 | | Etotal =-14969.611 grad(E)=7.669 E(BOND)=569.078 E(ANGL)=267.065 | | E(DIHE)=1975.356 E(IMPR)=65.586 E(VDW )=1331.700 E(ELEC)=-19234.385 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=51.127 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.040 E(kin)=4.234 temperature=0.348 | | Etotal =4.572 grad(E)=0.132 E(BOND)=15.347 E(ANGL)=4.991 | | E(DIHE)=1.492 E(IMPR)=1.326 E(VDW )=9.084 E(ELEC)=13.706 | | E(HARM)=0.000 E(CDIH)=0.500 E(NCS )=0.000 E(NOE )=2.120 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14606.428 E(kin)=318.807 temperature=26.240 | | Etotal =-14925.235 grad(E)=8.025 E(BOND)=572.983 E(ANGL)=273.752 | | E(DIHE)=1977.353 E(IMPR)=66.152 E(VDW )=1305.549 E(ELEC)=-19176.470 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=50.538 | | 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 150 steps ----------------------- | E(kin)+E(total)=93.646 E(kin)=23.256 temperature=1.914 | | Etotal =72.515 grad(E)=0.621 E(BOND)=17.377 E(ANGL)=13.450 | | E(DIHE)=3.308 E(IMPR)=2.452 E(VDW )=49.823 E(ELEC)=96.780 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=1.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14630.335 E(kin)=298.229 temperature=24.546 | | Etotal =-14928.564 grad(E)=8.009 E(BOND)=584.212 E(ANGL)=268.033 | | E(DIHE)=1979.494 E(IMPR)=67.039 E(VDW )=1325.516 E(ELEC)=-19211.657 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=53.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14647.094 E(kin)=299.774 temperature=24.673 | | Etotal =-14946.868 grad(E)=7.788 E(BOND)=567.375 E(ANGL)=272.704 | | E(DIHE)=1977.777 E(IMPR)=67.110 E(VDW )=1315.798 E(ELEC)=-19202.758 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=50.689 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.736 E(kin)=2.783 temperature=0.229 | | Etotal =10.393 grad(E)=0.093 E(BOND)=15.111 E(ANGL)=3.876 | | E(DIHE)=1.694 E(IMPR)=1.485 E(VDW )=3.020 E(ELEC)=15.352 | | E(HARM)=0.000 E(CDIH)=0.522 E(NCS )=0.000 E(NOE )=1.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14616.594 E(kin)=314.049 temperature=25.848 | | Etotal =-14930.643 grad(E)=7.965 E(BOND)=571.581 E(ANGL)=273.490 | | E(DIHE)=1977.459 E(IMPR)=66.391 E(VDW )=1308.111 E(ELEC)=-19183.042 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=50.576 | | 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 200 steps ----------------------- | E(kin)+E(total)=83.132 E(kin)=21.806 temperature=1.795 | | Etotal =63.707 grad(E)=0.550 E(BOND)=17.013 E(ANGL)=11.817 | | E(DIHE)=2.993 E(IMPR)=2.288 E(VDW )=43.402 E(ELEC)=84.931 | | E(HARM)=0.000 E(CDIH)=0.593 E(NCS )=0.000 E(NOE )=1.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.76015 -22.84654 -3.04703 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= 12228 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14928.564 grad(E)=8.009 E(BOND)=584.212 E(ANGL)=268.033 | | E(DIHE)=1979.494 E(IMPR)=67.039 E(VDW )=1325.516 E(ELEC)=-19211.657 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=53.772 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14936.404 grad(E)=7.673 E(BOND)=580.345 E(ANGL)=264.725 | | E(DIHE)=1979.419 E(IMPR)=66.445 E(VDW )=1325.364 E(ELEC)=-19211.450 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=53.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-14991.766 grad(E)=4.953 E(BOND)=551.543 E(ANGL)=242.348 | | E(DIHE)=1978.809 E(IMPR)=62.620 E(VDW )=1324.125 E(ELEC)=-19209.584 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=53.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-15023.519 grad(E)=4.163 E(BOND)=528.421 E(ANGL)=233.843 | | E(DIHE)=1978.117 E(IMPR)=62.062 E(VDW )=1322.662 E(ELEC)=-19206.743 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=53.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15044.800 grad(E)=5.338 E(BOND)=510.093 E(ANGL)=228.494 | | E(DIHE)=1977.457 E(IMPR)=67.070 E(VDW )=1319.791 E(ELEC)=-19205.510 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=53.254 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15045.437 grad(E)=4.522 E(BOND)=511.906 E(ANGL)=229.029 | | E(DIHE)=1977.537 E(IMPR)=63.755 E(VDW )=1320.190 E(ELEC)=-19205.690 | | E(HARM)=0.000 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=53.304 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-15068.492 grad(E)=2.465 E(BOND)=502.208 E(ANGL)=224.039 | | E(DIHE)=1977.506 E(IMPR)=57.686 E(VDW )=1317.017 E(ELEC)=-19204.422 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=52.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-15068.554 grad(E)=2.587 E(BOND)=502.154 E(ANGL)=223.977 | | E(DIHE)=1977.509 E(IMPR)=57.843 E(VDW )=1316.855 E(ELEC)=-19204.353 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=52.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-15077.655 grad(E)=2.174 E(BOND)=498.084 E(ANGL)=222.860 | | E(DIHE)=1977.101 E(IMPR)=56.136 E(VDW )=1315.392 E(ELEC)=-19204.075 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=52.405 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-15078.045 grad(E)=2.645 E(BOND)=497.416 E(ANGL)=222.816 | | E(DIHE)=1977.030 E(IMPR)=56.944 E(VDW )=1315.034 E(ELEC)=-19204.005 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=52.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-15089.324 grad(E)=2.227 E(BOND)=493.115 E(ANGL)=221.839 | | E(DIHE)=1976.569 E(IMPR)=55.609 E(VDW )=1312.562 E(ELEC)=-19205.109 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=51.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-15089.738 grad(E)=2.673 E(BOND)=492.724 E(ANGL)=221.966 | | E(DIHE)=1976.473 E(IMPR)=56.465 E(VDW )=1312.021 E(ELEC)=-19205.363 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=51.647 | | 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= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-15102.168 grad(E)=2.109 E(BOND)=491.023 E(ANGL)=220.236 | | E(DIHE)=1976.079 E(IMPR)=54.747 E(VDW )=1308.314 E(ELEC)=-19207.956 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=51.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15102.218 grad(E)=2.244 E(BOND)=491.135 E(ANGL)=220.274 | | E(DIHE)=1976.069 E(IMPR)=54.988 E(VDW )=1308.082 E(ELEC)=-19208.129 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=50.995 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-15111.381 grad(E)=2.593 E(BOND)=491.659 E(ANGL)=217.736 | | E(DIHE)=1976.096 E(IMPR)=56.095 E(VDW )=1305.081 E(ELEC)=-19213.210 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=50.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-15111.397 grad(E)=2.705 E(BOND)=491.780 E(ANGL)=217.682 | | E(DIHE)=1976.109 E(IMPR)=56.347 E(VDW )=1304.959 E(ELEC)=-19213.430 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=50.588 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-15120.951 grad(E)=2.603 E(BOND)=493.985 E(ANGL)=216.176 | | E(DIHE)=1975.845 E(IMPR)=56.621 E(VDW )=1301.837 E(ELEC)=-19220.196 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=50.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15120.967 grad(E)=2.711 E(BOND)=494.153 E(ANGL)=216.169 | | E(DIHE)=1975.836 E(IMPR)=56.873 E(VDW )=1301.715 E(ELEC)=-19220.481 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=50.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-15132.168 grad(E)=1.964 E(BOND)=496.177 E(ANGL)=215.876 | | E(DIHE)=1975.477 E(IMPR)=55.759 E(VDW )=1298.617 E(ELEC)=-19228.290 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=49.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-15132.501 grad(E)=2.301 E(BOND)=497.111 E(ANGL)=216.207 | | E(DIHE)=1975.466 E(IMPR)=56.414 E(VDW )=1298.058 E(ELEC)=-19229.883 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=49.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-15142.504 grad(E)=1.693 E(BOND)=499.000 E(ANGL)=215.754 | | E(DIHE)=1975.313 E(IMPR)=55.496 E(VDW )=1296.026 E(ELEC)=-19237.853 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=49.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-15142.941 grad(E)=2.044 E(BOND)=500.270 E(ANGL)=216.000 | | E(DIHE)=1975.306 E(IMPR)=56.081 E(VDW )=1295.591 E(ELEC)=-19239.895 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=49.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-15145.970 grad(E)=3.190 E(BOND)=503.214 E(ANGL)=215.411 | | E(DIHE)=1974.680 E(IMPR)=58.813 E(VDW )=1294.027 E(ELEC)=-19245.914 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=49.341 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-15147.984 grad(E)=1.790 E(BOND)=501.404 E(ANGL)=215.260 | | E(DIHE)=1974.908 E(IMPR)=55.732 E(VDW )=1294.562 E(ELEC)=-19243.589 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=49.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-15153.032 grad(E)=1.303 E(BOND)=501.085 E(ANGL)=214.625 | | E(DIHE)=1974.805 E(IMPR)=54.502 E(VDW )=1293.874 E(ELEC)=-19245.670 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=49.326 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-15153.547 grad(E)=1.701 E(BOND)=501.454 E(ANGL)=214.670 | | E(DIHE)=1974.786 E(IMPR)=54.722 E(VDW )=1293.620 E(ELEC)=-19246.578 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=49.301 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-15160.141 grad(E)=1.615 E(BOND)=499.659 E(ANGL)=214.256 | | E(DIHE)=1974.773 E(IMPR)=54.521 E(VDW )=1292.974 E(ELEC)=-19249.756 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=49.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-15160.852 grad(E)=2.217 E(BOND)=499.491 E(ANGL)=214.527 | | E(DIHE)=1974.789 E(IMPR)=55.454 E(VDW )=1292.773 E(ELEC)=-19251.192 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=49.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-15165.030 grad(E)=2.942 E(BOND)=498.520 E(ANGL)=215.392 | | E(DIHE)=1974.603 E(IMPR)=56.664 E(VDW )=1292.519 E(ELEC)=-19255.840 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=48.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-15165.966 grad(E)=1.952 E(BOND)=498.435 E(ANGL)=214.893 | | E(DIHE)=1974.650 E(IMPR)=54.821 E(VDW )=1292.530 E(ELEC)=-19254.451 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=49.024 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-15171.193 grad(E)=1.165 E(BOND)=497.159 E(ANGL)=214.510 | | E(DIHE)=1974.325 E(IMPR)=53.843 E(VDW )=1292.377 E(ELEC)=-19256.618 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=48.965 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-15171.781 grad(E)=1.445 E(BOND)=497.169 E(ANGL)=214.659 | | E(DIHE)=1974.190 E(IMPR)=54.189 E(VDW )=1292.373 E(ELEC)=-19257.625 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=48.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-15175.889 grad(E)=1.079 E(BOND)=495.535 E(ANGL)=214.349 | | E(DIHE)=1974.328 E(IMPR)=53.591 E(VDW )=1292.194 E(ELEC)=-19259.133 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=48.936 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-15176.262 grad(E)=1.399 E(BOND)=495.269 E(ANGL)=214.483 | | E(DIHE)=1974.402 E(IMPR)=53.906 E(VDW )=1292.161 E(ELEC)=-19259.742 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=48.938 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-15180.931 grad(E)=1.607 E(BOND)=493.920 E(ANGL)=214.304 | | E(DIHE)=1974.257 E(IMPR)=53.869 E(VDW )=1292.014 E(ELEC)=-19262.460 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=49.003 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15180.991 grad(E)=1.802 E(BOND)=493.893 E(ANGL)=214.387 | | E(DIHE)=1974.243 E(IMPR)=54.111 E(VDW )=1292.014 E(ELEC)=-19262.803 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=49.014 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-15184.526 grad(E)=1.944 E(BOND)=494.719 E(ANGL)=214.912 | | E(DIHE)=1973.854 E(IMPR)=54.325 E(VDW )=1292.235 E(ELEC)=-19267.947 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=49.147 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-15184.767 grad(E)=1.509 E(BOND)=494.370 E(ANGL)=214.686 | | E(DIHE)=1973.927 E(IMPR)=53.675 E(VDW )=1292.162 E(ELEC)=-19266.913 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=49.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-15188.388 grad(E)=1.165 E(BOND)=495.362 E(ANGL)=214.409 | | E(DIHE)=1973.741 E(IMPR)=53.374 E(VDW )=1292.405 E(ELEC)=-19271.243 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=49.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-15188.956 grad(E)=1.618 E(BOND)=496.398 E(ANGL)=214.553 | | E(DIHE)=1973.649 E(IMPR)=53.857 E(VDW )=1292.602 E(ELEC)=-19273.758 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=49.209 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-15191.360 grad(E)=2.192 E(BOND)=498.577 E(ANGL)=214.746 | | E(DIHE)=1973.385 E(IMPR)=54.791 E(VDW )=1293.358 E(ELEC)=-19279.940 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=49.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-15191.893 grad(E)=1.459 E(BOND)=497.716 E(ANGL)=214.554 | | E(DIHE)=1973.459 E(IMPR)=53.656 E(VDW )=1293.099 E(ELEC)=-19278.098 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=49.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-15195.243 grad(E)=0.954 E(BOND)=497.773 E(ANGL)=214.233 | | E(DIHE)=1973.464 E(IMPR)=53.164 E(VDW )=1293.567 E(ELEC)=-19280.821 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=49.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-15195.891 grad(E)=1.258 E(BOND)=498.378 E(ANGL)=214.371 | | E(DIHE)=1973.491 E(IMPR)=53.379 E(VDW )=1293.946 E(ELEC)=-19282.649 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=49.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-15199.224 grad(E)=1.147 E(BOND)=498.765 E(ANGL)=213.444 | | E(DIHE)=1973.469 E(IMPR)=53.018 E(VDW )=1294.668 E(ELEC)=-19285.831 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=49.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-15199.273 grad(E)=1.294 E(BOND)=498.942 E(ANGL)=213.393 | | E(DIHE)=1973.479 E(IMPR)=53.140 E(VDW )=1294.782 E(ELEC)=-19286.268 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=49.157 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-15200.978 grad(E)=2.136 E(BOND)=499.744 E(ANGL)=213.375 | | E(DIHE)=1973.137 E(IMPR)=54.265 E(VDW )=1295.666 E(ELEC)=-19290.617 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=49.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-15201.534 grad(E)=1.362 E(BOND)=499.259 E(ANGL)=213.238 | | E(DIHE)=1973.240 E(IMPR)=53.183 E(VDW )=1295.346 E(ELEC)=-19289.178 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=49.105 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-15204.093 grad(E)=1.129 E(BOND)=499.269 E(ANGL)=213.448 | | E(DIHE)=1973.087 E(IMPR)=53.124 E(VDW )=1295.978 E(ELEC)=-19292.281 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=49.043 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-15204.138 grad(E)=1.283 E(BOND)=499.347 E(ANGL)=213.531 | | E(DIHE)=1973.070 E(IMPR)=53.308 E(VDW )=1296.084 E(ELEC)=-19292.751 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=49.035 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-15207.028 grad(E)=0.996 E(BOND)=498.633 E(ANGL)=213.285 | | E(DIHE)=1973.358 E(IMPR)=53.091 E(VDW )=1296.748 E(ELEC)=-19295.173 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=48.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-15207.218 grad(E)=1.256 E(BOND)=498.620 E(ANGL)=213.352 | | E(DIHE)=1973.472 E(IMPR)=53.348 E(VDW )=1296.995 E(ELEC)=-19295.972 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=48.954 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-15208.914 grad(E)=1.774 E(BOND)=498.113 E(ANGL)=212.017 | | E(DIHE)=1973.916 E(IMPR)=53.980 E(VDW )=1298.189 E(ELEC)=-19298.107 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=48.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-15209.286 grad(E)=1.189 E(BOND)=498.092 E(ANGL)=212.302 | | E(DIHE)=1973.778 E(IMPR)=53.239 E(VDW )=1297.812 E(ELEC)=-19297.474 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=48.916 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-15211.440 grad(E)=0.799 E(BOND)=497.747 E(ANGL)=211.151 | | E(DIHE)=1973.576 E(IMPR)=52.996 E(VDW )=1298.613 E(ELEC)=-19298.634 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=48.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-15211.497 grad(E)=0.924 E(BOND)=497.795 E(ANGL)=210.997 | | E(DIHE)=1973.544 E(IMPR)=53.100 E(VDW )=1298.776 E(ELEC)=-19298.855 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=48.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-15213.277 grad(E)=0.761 E(BOND)=497.390 E(ANGL)=211.071 | | E(DIHE)=1973.673 E(IMPR)=52.882 E(VDW )=1299.458 E(ELEC)=-19300.809 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=48.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-15213.500 grad(E)=1.042 E(BOND)=497.405 E(ANGL)=211.261 | | E(DIHE)=1973.748 E(IMPR)=53.008 E(VDW )=1299.816 E(ELEC)=-19301.784 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=48.938 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-15214.604 grad(E)=1.744 E(BOND)=497.317 E(ANGL)=211.873 | | E(DIHE)=1973.873 E(IMPR)=53.653 E(VDW )=1300.827 E(ELEC)=-19305.161 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=48.975 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-15214.882 grad(E)=1.159 E(BOND)=497.254 E(ANGL)=211.615 | | E(DIHE)=1973.830 E(IMPR)=53.013 E(VDW )=1300.502 E(ELEC)=-19304.117 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=48.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-15216.745 grad(E)=0.754 E(BOND)=497.246 E(ANGL)=211.655 | | E(DIHE)=1973.751 E(IMPR)=52.733 E(VDW )=1301.268 E(ELEC)=-19306.453 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=48.962 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-15217.001 grad(E)=0.976 E(BOND)=497.452 E(ANGL)=211.820 | | E(DIHE)=1973.720 E(IMPR)=52.904 E(VDW )=1301.698 E(ELEC)=-19307.695 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=48.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-15218.825 grad(E)=0.798 E(BOND)=497.805 E(ANGL)=211.307 | | E(DIHE)=1973.519 E(IMPR)=53.011 E(VDW )=1302.626 E(ELEC)=-19310.182 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=48.903 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-15218.915 grad(E)=0.982 E(BOND)=498.025 E(ANGL)=211.249 | | E(DIHE)=1973.473 E(IMPR)=53.219 E(VDW )=1302.896 E(ELEC)=-19310.870 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=48.888 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-15220.121 grad(E)=1.374 E(BOND)=499.203 E(ANGL)=211.442 | | E(DIHE)=1973.401 E(IMPR)=53.116 E(VDW )=1304.277 E(ELEC)=-19314.542 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=48.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-15220.313 grad(E)=0.966 E(BOND)=498.773 E(ANGL)=211.320 | | E(DIHE)=1973.417 E(IMPR)=52.832 E(VDW )=1303.892 E(ELEC)=-19313.551 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=48.831 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-15221.904 grad(E)=0.782 E(BOND)=499.795 E(ANGL)=211.757 | | E(DIHE)=1973.228 E(IMPR)=52.423 E(VDW )=1304.901 E(ELEC)=-19316.884 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=48.794 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-15221.957 grad(E)=0.930 E(BOND)=500.100 E(ANGL)=211.905 | | E(DIHE)=1973.191 E(IMPR)=52.478 E(VDW )=1305.131 E(ELEC)=-19317.616 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=48.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-15223.676 grad(E)=0.851 E(BOND)=501.034 E(ANGL)=212.007 | | E(DIHE)=1972.801 E(IMPR)=52.506 E(VDW )=1306.452 E(ELEC)=-19321.271 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=48.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-15223.704 grad(E)=0.965 E(BOND)=501.232 E(ANGL)=212.063 | | E(DIHE)=1972.751 E(IMPR)=52.605 E(VDW )=1306.650 E(ELEC)=-19321.797 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=48.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-15224.682 grad(E)=1.562 E(BOND)=501.322 E(ANGL)=211.244 | | E(DIHE)=1972.727 E(IMPR)=53.374 E(VDW )=1308.392 E(ELEC)=-19324.467 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=48.630 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-15224.917 grad(E)=1.046 E(BOND)=501.194 E(ANGL)=211.429 | | E(DIHE)=1972.731 E(IMPR)=52.795 E(VDW )=1307.847 E(ELEC)=-19323.653 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=48.656 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-15226.357 grad(E)=0.713 E(BOND)=500.561 E(ANGL)=210.766 | | E(DIHE)=1972.696 E(IMPR)=52.700 E(VDW )=1309.138 E(ELEC)=-19324.916 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=48.595 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-15226.410 grad(E)=0.844 E(BOND)=500.488 E(ANGL)=210.664 | | E(DIHE)=1972.693 E(IMPR)=52.813 E(VDW )=1309.446 E(ELEC)=-19325.206 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=48.581 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-15227.798 grad(E)=0.601 E(BOND)=499.818 E(ANGL)=210.745 | | E(DIHE)=1972.543 E(IMPR)=52.773 E(VDW )=1310.500 E(ELEC)=-19326.844 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=48.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-15228.127 grad(E)=0.839 E(BOND)=499.572 E(ANGL)=210.984 | | E(DIHE)=1972.438 E(IMPR)=52.977 E(VDW )=1311.348 E(ELEC)=-19328.115 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=48.560 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0004 ----------------------- | Etotal =-15228.739 grad(E)=1.542 E(BOND)=499.644 E(ANGL)=211.727 | | E(DIHE)=1972.051 E(IMPR)=53.702 E(VDW )=1313.169 E(ELEC)=-19331.647 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=48.512 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0002 ----------------------- | Etotal =-15229.164 grad(E)=0.882 E(BOND)=499.489 E(ANGL)=211.349 | | E(DIHE)=1972.193 E(IMPR)=53.004 E(VDW )=1312.444 E(ELEC)=-19330.271 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=48.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-15230.301 grad(E)=0.747 E(BOND)=499.495 E(ANGL)=211.449 | | E(DIHE)=1972.218 E(IMPR)=52.730 E(VDW )=1313.544 E(ELEC)=-19332.301 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=48.468 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-15230.312 grad(E)=0.821 E(BOND)=499.524 E(ANGL)=211.480 | | E(DIHE)=1972.222 E(IMPR)=52.757 E(VDW )=1313.664 E(ELEC)=-19332.517 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=48.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-15231.402 grad(E)=0.812 E(BOND)=499.242 E(ANGL)=211.202 | | E(DIHE)=1972.284 E(IMPR)=52.638 E(VDW )=1314.781 E(ELEC)=-19334.035 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=48.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-15231.414 grad(E)=0.902 E(BOND)=499.237 E(ANGL)=211.187 | | E(DIHE)=1972.294 E(IMPR)=52.688 E(VDW )=1314.915 E(ELEC)=-19334.212 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=48.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-15232.528 grad(E)=0.863 E(BOND)=498.916 E(ANGL)=210.876 | | E(DIHE)=1972.086 E(IMPR)=52.765 E(VDW )=1316.131 E(ELEC)=-19335.742 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=48.393 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-15232.528 grad(E)=0.873 E(BOND)=498.915 E(ANGL)=210.875 | | E(DIHE)=1972.084 E(IMPR)=52.773 E(VDW )=1316.144 E(ELEC)=-19335.759 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=48.393 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-15233.724 grad(E)=0.660 E(BOND)=499.098 E(ANGL)=210.720 | | E(DIHE)=1971.953 E(IMPR)=52.557 E(VDW )=1317.427 E(ELEC)=-19337.969 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=48.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-15233.753 grad(E)=0.763 E(BOND)=499.179 E(ANGL)=210.724 | | E(DIHE)=1971.936 E(IMPR)=52.610 E(VDW )=1317.667 E(ELEC)=-19338.372 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=48.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-15234.894 grad(E)=0.578 E(BOND)=499.849 E(ANGL)=210.594 | | E(DIHE)=1972.058 E(IMPR)=52.530 E(VDW )=1319.046 E(ELEC)=-19341.597 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=48.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-15234.951 grad(E)=0.707 E(BOND)=500.123 E(ANGL)=210.615 | | E(DIHE)=1972.097 E(IMPR)=52.603 E(VDW )=1319.437 E(ELEC)=-19342.492 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=48.595 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-15235.823 grad(E)=0.968 E(BOND)=500.622 E(ANGL)=210.606 | | E(DIHE)=1972.107 E(IMPR)=52.846 E(VDW )=1321.048 E(ELEC)=-19345.857 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=48.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-15235.844 grad(E)=0.836 E(BOND)=500.523 E(ANGL)=210.587 | | E(DIHE)=1972.105 E(IMPR)=52.739 E(VDW )=1320.832 E(ELEC)=-19345.413 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=48.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-15236.692 grad(E)=0.777 E(BOND)=500.818 E(ANGL)=210.462 | | E(DIHE)=1972.083 E(IMPR)=52.499 E(VDW )=1322.233 E(ELEC)=-19347.715 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=48.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-15236.695 grad(E)=0.739 E(BOND)=500.795 E(ANGL)=210.462 | | E(DIHE)=1972.083 E(IMPR)=52.486 E(VDW )=1322.165 E(ELEC)=-19347.605 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=48.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-15237.608 grad(E)=0.599 E(BOND)=500.757 E(ANGL)=210.098 | | E(DIHE)=1972.115 E(IMPR)=52.278 E(VDW )=1323.219 E(ELEC)=-19349.110 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=48.996 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-15237.755 grad(E)=0.846 E(BOND)=500.844 E(ANGL)=209.956 | | E(DIHE)=1972.138 E(IMPR)=52.342 E(VDW )=1323.857 E(ELEC)=-19350.003 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=49.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-15238.540 grad(E)=0.959 E(BOND)=500.905 E(ANGL)=209.620 | | E(DIHE)=1972.091 E(IMPR)=52.645 E(VDW )=1325.485 E(ELEC)=-19352.674 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=49.265 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-15238.597 grad(E)=0.741 E(BOND)=500.852 E(ANGL)=209.664 | | E(DIHE)=1972.099 E(IMPR)=52.439 E(VDW )=1325.144 E(ELEC)=-19352.123 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=49.225 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-15239.542 grad(E)=0.499 E(BOND)=500.708 E(ANGL)=209.587 | | E(DIHE)=1972.039 E(IMPR)=52.300 E(VDW )=1326.103 E(ELEC)=-19353.762 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=49.307 | | 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= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-15239.810 grad(E)=0.671 E(BOND)=500.785 E(ANGL)=209.661 | | E(DIHE)=1971.993 E(IMPR)=52.363 E(VDW )=1326.975 E(ELEC)=-19355.213 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=49.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-15240.904 grad(E)=0.617 E(BOND)=500.861 E(ANGL)=209.533 | | E(DIHE)=1972.035 E(IMPR)=52.171 E(VDW )=1328.421 E(ELEC)=-19357.515 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=49.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-15240.915 grad(E)=0.681 E(BOND)=500.908 E(ANGL)=209.543 | | E(DIHE)=1972.042 E(IMPR)=52.190 E(VDW )=1328.584 E(ELEC)=-19357.770 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=49.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0004 ----------------------- | Etotal =-15241.460 grad(E)=1.221 E(BOND)=500.697 E(ANGL)=209.183 | | E(DIHE)=1971.929 E(IMPR)=52.581 E(VDW )=1330.099 E(ELEC)=-19359.505 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=49.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-15241.648 grad(E)=0.777 E(BOND)=500.691 E(ANGL)=209.247 | | E(DIHE)=1971.964 E(IMPR)=52.227 E(VDW )=1329.582 E(ELEC)=-19358.923 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=49.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-15242.351 grad(E)=0.716 E(BOND)=500.418 E(ANGL)=208.890 | | E(DIHE)=1971.991 E(IMPR)=52.198 E(VDW )=1330.656 E(ELEC)=-19360.085 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=49.461 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-15242.352 grad(E)=0.687 E(BOND)=500.423 E(ANGL)=208.900 | | E(DIHE)=1971.989 E(IMPR)=52.181 E(VDW )=1330.612 E(ELEC)=-19360.038 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=49.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-15243.142 grad(E)=0.485 E(BOND)=500.179 E(ANGL)=208.737 | | E(DIHE)=1972.068 E(IMPR)=52.012 E(VDW )=1331.547 E(ELEC)=-19361.257 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=49.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-15243.314 grad(E)=0.672 E(BOND)=500.127 E(ANGL)=208.700 | | E(DIHE)=1972.132 E(IMPR)=52.059 E(VDW )=1332.242 E(ELEC)=-19362.148 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=49.346 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-15244.034 grad(E)=0.917 E(BOND)=500.389 E(ANGL)=208.835 | | E(DIHE)=1972.368 E(IMPR)=52.069 E(VDW )=1333.714 E(ELEC)=-19364.809 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=49.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-15244.068 grad(E)=0.748 E(BOND)=500.307 E(ANGL)=208.788 | | E(DIHE)=1972.325 E(IMPR)=51.973 E(VDW )=1333.452 E(ELEC)=-19364.343 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=49.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-15244.855 grad(E)=0.607 E(BOND)=500.635 E(ANGL)=208.828 | | E(DIHE)=1972.281 E(IMPR)=51.977 E(VDW )=1334.593 E(ELEC)=-19366.462 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=49.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-15244.856 grad(E)=0.634 E(BOND)=500.658 E(ANGL)=208.836 | | E(DIHE)=1972.280 E(IMPR)=51.995 E(VDW )=1334.645 E(ELEC)=-19366.557 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=49.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-15245.607 grad(E)=0.511 E(BOND)=500.606 E(ANGL)=208.471 | | E(DIHE)=1972.273 E(IMPR)=51.898 E(VDW )=1335.556 E(ELEC)=-19367.694 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=49.057 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-15245.696 grad(E)=0.692 E(BOND)=500.666 E(ANGL)=208.353 | | E(DIHE)=1972.273 E(IMPR)=51.964 E(VDW )=1336.003 E(ELEC)=-19368.241 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=49.024 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-15246.022 grad(E)=1.151 E(BOND)=501.141 E(ANGL)=208.167 | | E(DIHE)=1972.288 E(IMPR)=51.962 E(VDW )=1337.453 E(ELEC)=-19370.238 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=48.888 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-15246.217 grad(E)=0.667 E(BOND)=500.909 E(ANGL)=208.204 | | E(DIHE)=1972.281 E(IMPR)=51.739 E(VDW )=1336.898 E(ELEC)=-19369.481 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=48.938 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-15246.913 grad(E)=0.463 E(BOND)=501.328 E(ANGL)=208.254 | | E(DIHE)=1972.189 E(IMPR)=51.603 E(VDW )=1337.668 E(ELEC)=-19371.037 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=48.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-15247.062 grad(E)=0.636 E(BOND)=501.745 E(ANGL)=208.364 | | E(DIHE)=1972.128 E(IMPR)=51.648 E(VDW )=1338.232 E(ELEC)=-19372.156 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=48.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-15247.896 grad(E)=0.631 E(BOND)=502.519 E(ANGL)=208.590 | | E(DIHE)=1971.939 E(IMPR)=51.735 E(VDW )=1339.446 E(ELEC)=-19374.920 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=48.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-15247.904 grad(E)=0.695 E(BOND)=502.625 E(ANGL)=208.628 | | E(DIHE)=1971.920 E(IMPR)=51.786 E(VDW )=1339.579 E(ELEC)=-19375.216 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=48.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-15248.638 grad(E)=0.791 E(BOND)=502.801 E(ANGL)=208.646 | | E(DIHE)=1971.756 E(IMPR)=51.621 E(VDW )=1340.934 E(ELEC)=-19377.167 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=48.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-15248.650 grad(E)=0.698 E(BOND)=502.758 E(ANGL)=208.630 | | E(DIHE)=1971.774 E(IMPR)=51.587 E(VDW )=1340.777 E(ELEC)=-19376.946 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=48.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-15249.352 grad(E)=0.643 E(BOND)=502.226 E(ANGL)=208.493 | | E(DIHE)=1971.675 E(IMPR)=51.425 E(VDW )=1342.012 E(ELEC)=-19378.023 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=48.644 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-15249.355 grad(E)=0.606 E(BOND)=502.246 E(ANGL)=208.494 | | E(DIHE)=1971.680 E(IMPR)=51.410 E(VDW )=1341.943 E(ELEC)=-19377.964 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=48.644 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-15249.989 grad(E)=0.539 E(BOND)=501.806 E(ANGL)=208.350 | | E(DIHE)=1971.619 E(IMPR)=51.308 E(VDW )=1342.781 E(ELEC)=-19378.683 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=48.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-15250.016 grad(E)=0.657 E(BOND)=501.735 E(ANGL)=208.337 | | E(DIHE)=1971.604 E(IMPR)=51.346 E(VDW )=1342.996 E(ELEC)=-19378.864 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=48.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-15250.399 grad(E)=0.908 E(BOND)=501.686 E(ANGL)=208.477 | | E(DIHE)=1971.536 E(IMPR)=51.383 E(VDW )=1343.956 E(ELEC)=-19380.287 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=48.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-15250.481 grad(E)=0.610 E(BOND)=501.669 E(ANGL)=208.415 | | E(DIHE)=1971.555 E(IMPR)=51.233 E(VDW )=1343.669 E(ELEC)=-19379.867 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=48.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-15251.076 grad(E)=0.408 E(BOND)=501.695 E(ANGL)=208.574 | | E(DIHE)=1971.510 E(IMPR)=51.166 E(VDW )=1344.150 E(ELEC)=-19381.081 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=48.738 | | 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= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-15251.253 grad(E)=0.543 E(BOND)=501.844 E(ANGL)=208.806 | | E(DIHE)=1971.472 E(IMPR)=51.236 E(VDW )=1344.602 E(ELEC)=-19382.193 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=48.789 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-15251.986 grad(E)=0.468 E(BOND)=501.387 E(ANGL)=208.650 | | E(DIHE)=1971.496 E(IMPR)=51.087 E(VDW )=1345.495 E(ELEC)=-19383.232 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=48.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-15252.018 grad(E)=0.570 E(BOND)=501.322 E(ANGL)=208.645 | | E(DIHE)=1971.504 E(IMPR)=51.107 E(VDW )=1345.730 E(ELEC)=-19383.497 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=48.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-15252.498 grad(E)=0.881 E(BOND)=501.235 E(ANGL)=208.105 | | E(DIHE)=1971.526 E(IMPR)=51.581 E(VDW )=1346.665 E(ELEC)=-19384.848 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=49.068 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-15252.576 grad(E)=0.624 E(BOND)=501.214 E(ANGL)=208.221 | | E(DIHE)=1971.518 E(IMPR)=51.330 E(VDW )=1346.407 E(ELEC)=-19384.483 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=49.035 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-15253.127 grad(E)=0.615 E(BOND)=501.557 E(ANGL)=207.843 | | E(DIHE)=1971.589 E(IMPR)=51.458 E(VDW )=1347.044 E(ELEC)=-19385.864 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=49.088 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-15253.127 grad(E)=0.608 E(BOND)=501.552 E(ANGL)=207.847 | | E(DIHE)=1971.588 E(IMPR)=51.453 E(VDW )=1347.037 E(ELEC)=-19385.849 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=49.088 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-15253.663 grad(E)=0.556 E(BOND)=502.187 E(ANGL)=207.718 | | E(DIHE)=1971.633 E(IMPR)=51.451 E(VDW )=1347.658 E(ELEC)=-19387.619 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=49.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-15253.664 grad(E)=0.575 E(BOND)=502.213 E(ANGL)=207.717 | | E(DIHE)=1971.634 E(IMPR)=51.461 E(VDW )=1347.680 E(ELEC)=-19387.681 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=49.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-15254.130 grad(E)=0.620 E(BOND)=502.611 E(ANGL)=207.692 | | E(DIHE)=1971.623 E(IMPR)=51.614 E(VDW )=1348.297 E(ELEC)=-19389.327 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=49.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-15254.130 grad(E)=0.597 E(BOND)=502.593 E(ANGL)=207.691 | | E(DIHE)=1971.624 E(IMPR)=51.598 E(VDW )=1348.275 E(ELEC)=-19389.268 | | E(HARM)=0.000 E(CDIH)=4.218 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-15254.651 grad(E)=0.454 E(BOND)=502.736 E(ANGL)=207.607 | | E(DIHE)=1971.715 E(IMPR)=51.537 E(VDW )=1348.921 E(ELEC)=-19390.518 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=49.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-15254.658 grad(E)=0.506 E(BOND)=502.772 E(ANGL)=207.606 | | E(DIHE)=1971.727 E(IMPR)=51.560 E(VDW )=1349.007 E(ELEC)=-19390.681 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=49.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-15255.176 grad(E)=0.377 E(BOND)=502.626 E(ANGL)=207.389 | | E(DIHE)=1971.725 E(IMPR)=51.489 E(VDW )=1349.603 E(ELEC)=-19391.327 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=49.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-15255.261 grad(E)=0.516 E(BOND)=502.609 E(ANGL)=207.307 | | E(DIHE)=1971.726 E(IMPR)=51.541 E(VDW )=1349.965 E(ELEC)=-19391.711 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=49.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0004 ----------------------- | Etotal =-15255.653 grad(E)=0.857 E(BOND)=502.543 E(ANGL)=207.406 | | E(DIHE)=1971.665 E(IMPR)=51.694 E(VDW )=1350.940 E(ELEC)=-19393.249 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=49.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-15255.708 grad(E)=0.621 E(BOND)=502.526 E(ANGL)=207.357 | | E(DIHE)=1971.680 E(IMPR)=51.562 E(VDW )=1350.685 E(ELEC)=-19392.852 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=49.147 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-15256.141 grad(E)=0.511 E(BOND)=502.611 E(ANGL)=207.637 | | E(DIHE)=1971.687 E(IMPR)=51.365 E(VDW )=1351.438 E(ELEC)=-19394.245 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=49.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-15256.141 grad(E)=0.496 E(BOND)=502.606 E(ANGL)=207.626 | | E(DIHE)=1971.687 E(IMPR)=51.363 E(VDW )=1351.416 E(ELEC)=-19394.203 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=49.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-15256.549 grad(E)=0.372 E(BOND)=502.525 E(ANGL)=207.792 | | E(DIHE)=1971.691 E(IMPR)=51.289 E(VDW )=1351.819 E(ELEC)=-19394.986 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=49.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-15256.654 grad(E)=0.539 E(BOND)=502.533 E(ANGL)=207.970 | | E(DIHE)=1971.697 E(IMPR)=51.330 E(VDW )=1352.157 E(ELEC)=-19395.631 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=49.094 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-15256.947 grad(E)=0.763 E(BOND)=502.285 E(ANGL)=208.048 | | E(DIHE)=1971.660 E(IMPR)=51.579 E(VDW )=1352.953 E(ELEC)=-19396.727 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=49.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-15257.013 grad(E)=0.511 E(BOND)=502.333 E(ANGL)=208.008 | | E(DIHE)=1971.670 E(IMPR)=51.399 E(VDW )=1352.712 E(ELEC)=-19396.399 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=49.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-15257.455 grad(E)=0.350 E(BOND)=502.059 E(ANGL)=207.828 | | E(DIHE)=1971.550 E(IMPR)=51.371 E(VDW )=1353.239 E(ELEC)=-19396.788 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=49.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-15257.532 grad(E)=0.464 E(BOND)=501.959 E(ANGL)=207.759 | | E(DIHE)=1971.476 E(IMPR)=51.426 E(VDW )=1353.574 E(ELEC)=-19397.029 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=49.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-15257.974 grad(E)=0.521 E(BOND)=501.949 E(ANGL)=207.815 | | E(DIHE)=1971.356 E(IMPR)=51.522 E(VDW )=1354.321 E(ELEC)=-19398.215 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=49.063 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-15257.974 grad(E)=0.534 E(BOND)=501.952 E(ANGL)=207.818 | | E(DIHE)=1971.353 E(IMPR)=51.530 E(VDW )=1354.341 E(ELEC)=-19398.245 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=49.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-15258.272 grad(E)=0.710 E(BOND)=502.227 E(ANGL)=207.927 | | E(DIHE)=1971.297 E(IMPR)=51.706 E(VDW )=1355.044 E(ELEC)=-19399.720 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=49.063 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-15258.308 grad(E)=0.521 E(BOND)=502.139 E(ANGL)=207.887 | | E(DIHE)=1971.310 E(IMPR)=51.592 E(VDW )=1354.870 E(ELEC)=-19399.359 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=49.063 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-15258.692 grad(E)=0.388 E(BOND)=502.363 E(ANGL)=207.836 | | E(DIHE)=1971.279 E(IMPR)=51.563 E(VDW )=1355.322 E(ELEC)=-19400.313 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=49.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-15258.709 grad(E)=0.468 E(BOND)=502.443 E(ANGL)=207.835 | | E(DIHE)=1971.273 E(IMPR)=51.600 E(VDW )=1355.443 E(ELEC)=-19400.562 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=49.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-15259.114 grad(E)=0.371 E(BOND)=502.626 E(ANGL)=207.563 | | E(DIHE)=1971.294 E(IMPR)=51.577 E(VDW )=1355.824 E(ELEC)=-19401.313 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=49.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-15259.142 grad(E)=0.469 E(BOND)=502.725 E(ANGL)=207.490 | | E(DIHE)=1971.303 E(IMPR)=51.617 E(VDW )=1355.959 E(ELEC)=-19401.573 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=49.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-15259.455 grad(E)=0.652 E(BOND)=502.904 E(ANGL)=207.269 | | E(DIHE)=1971.363 E(IMPR)=51.706 E(VDW )=1356.390 E(ELEC)=-19402.453 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=49.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-15259.481 grad(E)=0.501 E(BOND)=502.845 E(ANGL)=207.305 | | E(DIHE)=1971.349 E(IMPR)=51.627 E(VDW )=1356.294 E(ELEC)=-19402.262 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=49.085 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-15259.879 grad(E)=0.356 E(BOND)=503.047 E(ANGL)=207.253 | | E(DIHE)=1971.437 E(IMPR)=51.512 E(VDW )=1356.585 E(ELEC)=-19403.053 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=49.090 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-15259.892 grad(E)=0.415 E(BOND)=503.111 E(ANGL)=207.257 | | E(DIHE)=1971.456 E(IMPR)=51.518 E(VDW )=1356.647 E(ELEC)=-19403.219 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=49.091 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-15260.269 grad(E)=0.348 E(BOND)=503.249 E(ANGL)=207.226 | | E(DIHE)=1971.534 E(IMPR)=51.516 E(VDW )=1356.848 E(ELEC)=-19403.939 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=49.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-15260.318 grad(E)=0.477 E(BOND)=503.367 E(ANGL)=207.242 | | E(DIHE)=1971.576 E(IMPR)=51.567 E(VDW )=1356.953 E(ELEC)=-19404.305 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=49.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-15260.492 grad(E)=0.832 E(BOND)=503.361 E(ANGL)=207.095 | | E(DIHE)=1971.667 E(IMPR)=51.714 E(VDW )=1357.283 E(ELEC)=-19404.817 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=48.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-15260.586 grad(E)=0.496 E(BOND)=503.340 E(ANGL)=207.132 | | E(DIHE)=1971.633 E(IMPR)=51.547 E(VDW )=1357.158 E(ELEC)=-19404.628 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=49.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-15260.920 grad(E)=0.348 E(BOND)=503.041 E(ANGL)=206.968 | | E(DIHE)=1971.617 E(IMPR)=51.540 E(VDW )=1357.365 E(ELEC)=-19404.638 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=48.980 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-15260.942 grad(E)=0.432 E(BOND)=502.966 E(ANGL)=206.929 | | E(DIHE)=1971.613 E(IMPR)=51.583 E(VDW )=1357.435 E(ELEC)=-19404.641 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=48.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-15261.289 grad(E)=0.324 E(BOND)=502.558 E(ANGL)=206.829 | | E(DIHE)=1971.641 E(IMPR)=51.555 E(VDW )=1357.695 E(ELEC)=-19404.737 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=48.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-15261.327 grad(E)=0.421 E(BOND)=502.412 E(ANGL)=206.806 | | E(DIHE)=1971.656 E(IMPR)=51.594 E(VDW )=1357.815 E(ELEC)=-19404.779 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=48.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-15261.668 grad(E)=0.521 E(BOND)=502.349 E(ANGL)=207.021 | | E(DIHE)=1971.500 E(IMPR)=51.607 E(VDW )=1358.143 E(ELEC)=-19405.481 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=48.978 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-15261.670 grad(E)=0.487 E(BOND)=502.347 E(ANGL)=207.003 | | E(DIHE)=1971.510 E(IMPR)=51.595 E(VDW )=1358.121 E(ELEC)=-19405.436 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=48.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-15261.983 grad(E)=0.467 E(BOND)=502.510 E(ANGL)=207.284 | | E(DIHE)=1971.457 E(IMPR)=51.577 E(VDW )=1358.403 E(ELEC)=-19406.390 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=48.972 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-15261.986 grad(E)=0.429 E(BOND)=502.492 E(ANGL)=207.258 | | E(DIHE)=1971.461 E(IMPR)=51.562 E(VDW )=1358.380 E(ELEC)=-19406.315 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=48.972 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-15262.306 grad(E)=0.306 E(BOND)=502.518 E(ANGL)=207.333 | | E(DIHE)=1971.508 E(IMPR)=51.431 E(VDW )=1358.540 E(ELEC)=-19406.775 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=48.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-15262.348 grad(E)=0.399 E(BOND)=502.575 E(ANGL)=207.398 | | E(DIHE)=1971.535 E(IMPR)=51.407 E(VDW )=1358.625 E(ELEC)=-19407.013 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=48.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-15262.617 grad(E)=0.560 E(BOND)=502.391 E(ANGL)=207.519 | | E(DIHE)=1971.509 E(IMPR)=51.264 E(VDW )=1358.824 E(ELEC)=-19407.236 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=48.897 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-15262.623 grad(E)=0.484 E(BOND)=502.405 E(ANGL)=207.496 | | E(DIHE)=1971.512 E(IMPR)=51.260 E(VDW )=1358.797 E(ELEC)=-19407.207 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=48.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-15262.878 grad(E)=0.451 E(BOND)=502.437 E(ANGL)=207.581 | | E(DIHE)=1971.593 E(IMPR)=51.104 E(VDW )=1358.976 E(ELEC)=-19407.689 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=48.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-15262.879 grad(E)=0.419 E(BOND)=502.431 E(ANGL)=207.572 | | E(DIHE)=1971.587 E(IMPR)=51.103 E(VDW )=1358.963 E(ELEC)=-19407.655 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=48.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-15263.153 grad(E)=0.294 E(BOND)=502.660 E(ANGL)=207.554 | | E(DIHE)=1971.676 E(IMPR)=51.072 E(VDW )=1359.105 E(ELEC)=-19408.327 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=48.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-15263.210 grad(E)=0.398 E(BOND)=502.864 E(ANGL)=207.566 | | E(DIHE)=1971.743 E(IMPR)=51.108 E(VDW )=1359.208 E(ELEC)=-19408.801 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=48.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-15263.516 grad(E)=0.404 E(BOND)=503.111 E(ANGL)=207.476 | | E(DIHE)=1971.771 E(IMPR)=51.128 E(VDW )=1359.377 E(ELEC)=-19409.476 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=48.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-15263.517 grad(E)=0.418 E(BOND)=503.124 E(ANGL)=207.475 | | E(DIHE)=1971.773 E(IMPR)=51.135 E(VDW )=1359.384 E(ELEC)=-19409.502 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=48.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-15263.764 grad(E)=0.524 E(BOND)=502.928 E(ANGL)=207.317 | | E(DIHE)=1971.754 E(IMPR)=51.288 E(VDW )=1359.550 E(ELEC)=-19409.686 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=48.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-15263.773 grad(E)=0.436 E(BOND)=502.949 E(ANGL)=207.336 | | E(DIHE)=1971.757 E(IMPR)=51.233 E(VDW )=1359.523 E(ELEC)=-19409.657 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=48.842 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-15264.038 grad(E)=0.391 E(BOND)=502.623 E(ANGL)=207.153 | | E(DIHE)=1971.783 E(IMPR)=51.278 E(VDW )=1359.598 E(ELEC)=-19409.530 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=48.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-15264.038 grad(E)=0.402 E(BOND)=502.615 E(ANGL)=207.148 | | E(DIHE)=1971.784 E(IMPR)=51.284 E(VDW )=1359.600 E(ELEC)=-19409.526 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=48.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-15264.286 grad(E)=0.401 E(BOND)=502.458 E(ANGL)=207.068 | | E(DIHE)=1971.866 E(IMPR)=51.224 E(VDW )=1359.590 E(ELEC)=-19409.507 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=48.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-15264.290 grad(E)=0.453 E(BOND)=502.444 E(ANGL)=207.062 | | E(DIHE)=1971.878 E(IMPR)=51.232 E(VDW )=1359.590 E(ELEC)=-19409.504 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=48.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-15264.552 grad(E)=0.374 E(BOND)=502.342 E(ANGL)=207.167 | | E(DIHE)=1971.891 E(IMPR)=51.194 E(VDW )=1359.504 E(ELEC)=-19409.644 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=48.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-15264.553 grad(E)=0.388 E(BOND)=502.340 E(ANGL)=207.172 | | E(DIHE)=1971.892 E(IMPR)=51.198 E(VDW )=1359.500 E(ELEC)=-19409.649 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=48.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-15264.818 grad(E)=0.272 E(BOND)=502.230 E(ANGL)=207.349 | | E(DIHE)=1971.879 E(IMPR)=51.127 E(VDW )=1359.430 E(ELEC)=-19409.865 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=48.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-15264.889 grad(E)=0.360 E(BOND)=502.198 E(ANGL)=207.533 | | E(DIHE)=1971.870 E(IMPR)=51.110 E(VDW )=1359.374 E(ELEC)=-19410.045 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=48.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0004 ----------------------- | Etotal =-15265.167 grad(E)=0.457 E(BOND)=501.983 E(ANGL)=207.385 | | E(DIHE)=1971.997 E(IMPR)=51.033 E(VDW )=1359.228 E(ELEC)=-19409.865 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=48.860 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-15265.168 grad(E)=0.430 E(BOND)=501.991 E(ANGL)=207.390 | | E(DIHE)=1971.989 E(IMPR)=51.030 E(VDW )=1359.236 E(ELEC)=-19409.876 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=48.860 | | 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= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-15265.324 grad(E)=0.588 E(BOND)=501.941 E(ANGL)=207.190 | | E(DIHE)=1971.929 E(IMPR)=51.125 E(VDW )=1359.058 E(ELEC)=-19409.639 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=48.853 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-15265.362 grad(E)=0.391 E(BOND)=501.942 E(ANGL)=207.241 | | E(DIHE)=1971.947 E(IMPR)=51.039 E(VDW )=1359.111 E(ELEC)=-19409.712 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=48.855 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.4)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.4)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.3)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.3)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 166 ========== set-i-atoms 83 ASP HN set-j-atoms 83 ASP HB2 R= 3.505 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.235 E(NOE)= 2.752 ========== spectrum 1 restraint 178 ========== set-i-atoms 52 ASP HB2 set-j-atoms 53 GLY HN R= 3.443 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.203 E(NOE)= 2.070 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.203 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.243 E(NOE)= 2.953 ========== spectrum 1 restraint 972 ========== set-i-atoms 32 LYS HN set-j-atoms 32 LYS HE2 R= 5.760 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.260 E(NOE)= 3.378 NOEPRI: RMS diff. = 0.024, #(violat.> 0.2)= 4 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.2)= 4 of 1732 NOEs X-PLOR> evaluate ($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 13 ========== set-i-atoms 85 THR HB set-j-atoms 86 GLY HN R= 4.039 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.119 E(NOE)= 0.706 ========== spectrum 1 restraint 22 ========== set-i-atoms 7 LEU HN set-j-atoms 7 LEU HB2 R= 3.681 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.131 E(NOE)= 0.856 ========== 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)= 1.617 ========== spectrum 1 restraint 40 ========== set-i-atoms 20 LYS HN set-j-atoms 20 LYS HB1 R= 3.605 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.125 E(NOE)= 0.776 ========== spectrum 1 restraint 46 ========== set-i-atoms 24 ALA HA set-j-atoms 25 GLY HN R= 3.354 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.114 E(NOE)= 0.648 ========== spectrum 1 restraint 53 ========== set-i-atoms 27 SER HB1 set-j-atoms 29 ASN HN R= 4.112 NOE= 0.00 (- 0.00/+ 4.01) Delta= -0.102 E(NOE)= 0.522 ========== spectrum 1 restraint 57 ========== set-i-atoms 28 LEU HB2 set-j-atoms 29 ASN HN R= 3.701 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.151 E(NOE)= 1.138 ========== spectrum 1 restraint 80 ========== set-i-atoms 39 VAL HA set-j-atoms 41 THR HN R= 4.316 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.146 E(NOE)= 1.064 ========== 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)= 1.195 ========== spectrum 1 restraint 134 ========== set-i-atoms 27 SER HA set-j-atoms 64 GLY HA1 R= 4.683 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.113 E(NOE)= 0.634 ========== spectrum 1 restraint 166 ========== set-i-atoms 83 ASP HN set-j-atoms 83 ASP HB2 R= 3.505 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.235 E(NOE)= 2.752 ========== spectrum 1 restraint 178 ========== set-i-atoms 52 ASP HB2 set-j-atoms 53 GLY HN R= 3.443 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.203 E(NOE)= 2.070 ========== spectrum 1 restraint 192 ========== set-i-atoms 33 LYS HA set-j-atoms 36 GLU HB1 R= 3.570 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.120 E(NOE)= 0.722 ========== spectrum 1 restraint 232 ========== set-i-atoms 3 GLU HG1 set-j-atoms 4 VAL HN R= 4.805 NOE= 0.00 (- 0.00/+ 4.69) Delta= -0.115 E(NOE)= 0.656 ========== spectrum 1 restraint 310 ========== set-i-atoms 33 LYS HN set-j-atoms 33 LYS HD2 R= 5.522 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.142 E(NOE)= 1.007 ========== spectrum 1 restraint 448 ========== set-i-atoms 60 GLU HA set-j-atoms 61 LEU HG R= 5.639 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.139 E(NOE)= 0.973 ========== spectrum 1 restraint 688 ========== set-i-atoms 6 ASP HB2 set-j-atoms 7 LEU HN R= 4.166 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.126 E(NOE)= 0.793 ========== spectrum 1 restraint 712 ========== set-i-atoms 36 GLU HN set-j-atoms 36 GLU HB1 R= 3.468 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.108 E(NOE)= 0.586 ========== spectrum 1 restraint 799 ========== set-i-atoms 42 THR HB set-j-atoms 43 VAL HN R= 3.233 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.123 E(NOE)= 0.757 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.203 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.243 E(NOE)= 2.953 ========== spectrum 1 restraint 855 ========== set-i-atoms 30 ASP HB2 set-j-atoms 31 LEU HN R= 3.753 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.113 E(NOE)= 0.636 ========== spectrum 1 restraint 873 ========== set-i-atoms 50 LEU HN set-j-atoms 61 LEU HN R= 4.147 NOE= 0.00 (- 0.00/+ 4.01) Delta= -0.137 E(NOE)= 0.944 ========== spectrum 1 restraint 882 ========== set-i-atoms 67 SER HN set-j-atoms 69 LYS HN R= 4.673 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.163 E(NOE)= 1.324 ========== spectrum 1 restraint 894 ========== set-i-atoms 35 LEU HN set-j-atoms 35 LEU HB1 R= 3.503 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.113 E(NOE)= 0.643 ========== spectrum 1 restraint 972 ========== set-i-atoms 32 LYS HN set-j-atoms 32 LYS HE2 R= 5.760 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.260 E(NOE)= 3.378 ========== spectrum 1 restraint 998 ========== set-i-atoms 31 LEU HN set-j-atoms 32 LYS HG2 R= 5.647 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.147 E(NOE)= 1.078 ========== spectrum 1 restraint 1025 ========== set-i-atoms 88 ASN HN set-j-atoms 88 ASN HD22 R= 5.616 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.116 E(NOE)= 0.669 ========== spectrum 1 restraint 1045 ========== set-i-atoms 78 ARG HN set-j-atoms 78 ARG HD1 R= 5.675 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.175 E(NOE)= 1.533 ========== spectrum 1 restraint 1085 ========== set-i-atoms 10 THR HG21 10 THR HG22 10 THR HG23 set-j-atoms 12 ASN HN R= 6.683 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.153 E(NOE)= 1.163 ========== spectrum 1 restraint 1101 ========== set-i-atoms 49 GLN HE22 set-j-atoms 57 LEU HD21 57 LEU HD22 57 LEU HD23 R= 6.351 NOE= 0.00 (- 0.00/+ 6.25) Delta= -0.101 E(NOE)= 0.506 ========== spectrum 1 restraint 1126 ========== set-i-atoms 13 ALA HB1 13 ALA HB2 13 ALA HB3 set-j-atoms 88 ASN HD22 R= 6.663 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.133 E(NOE)= 0.880 ========== spectrum 1 restraint 1166 ========== set-i-atoms 49 GLN HA set-j-atoms 80 HIS HD2 R= 5.117 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.177 E(NOE)= 1.569 NOEPRI: RMS diff. = 0.024, #(violat.> 0.1)= 32 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.1)= 32 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 32.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.237518E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.779 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.779156 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 3 C | 4 N ) 1.269 1.329 -0.060 0.904 250.000 ( 7 N | 7 CA ) 1.405 1.458 -0.053 0.696 250.000 ( 6 C | 7 N ) 1.250 1.329 -0.079 1.571 250.000 ( 9 C | 10 N ) 1.275 1.329 -0.054 0.735 250.000 ( 10 C | 11 N ) 1.277 1.329 -0.052 0.677 250.000 ( 11 C | 12 N ) 1.262 1.329 -0.067 1.130 250.000 ( 32 N | 32 CA ) 1.372 1.458 -0.086 1.853 250.000 ( 32 CA | 32 CB ) 1.447 1.530 -0.083 1.715 250.000 ( 32 C | 32 O ) 1.139 1.231 -0.092 2.125 250.000 ( 49 CD | 49 NE2 ) 1.277 1.328 -0.051 0.641 250.000 ( 62 CA | 62 CB ) 1.599 1.540 0.059 0.857 250.000 ( 78 N | 78 CA ) 1.393 1.458 -0.065 1.050 250.000 ( 79 C | 80 N ) 1.279 1.329 -0.050 0.630 250.000 ( 83 N | 83 CA ) 1.388 1.458 -0.070 1.242 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 14 RMS deviation= 0.020 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.195605E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 14.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 7 CA | 7 CB | 7 HB2 ) 103.068 109.283 -6.215 0.588 50.000 ( 11 HB | 11 CB | 11 OG1 ) 115.216 108.693 6.523 0.648 50.000 ( 11 C | 12 N | 12 CA ) 127.003 121.654 5.349 2.179 250.000 ( 11 C | 12 N | 12 HN ) 110.026 119.249 -9.223 1.295 50.000 ( 27 N | 27 CA | 27 HA ) 113.093 108.051 5.042 0.387 50.000 ( 32 HG2 | 32 CG | 32 CD ) 114.545 108.724 5.822 0.516 50.000 ( 32 CD | 32 CE | 32 HE2 ) 101.016 108.724 -7.708 0.905 50.000 ( 32 CE | 32 NZ | 32 HZ3 ) 115.288 109.469 5.819 0.516 50.000 ( 32 HZ1 | 32 NZ | 32 HZ2 ) 100.582 108.199 -7.617 0.884 50.000 ( 42 HB | 42 CB | 42 OG1 ) 113.891 108.693 5.198 0.412 50.000 ( 58 CE | 58 NZ | 58 HZ2 ) 114.785 109.469 5.315 0.430 50.000 ( 60 N | 60 CA | 60 C ) 106.070 111.140 -5.069 1.957 250.000 ( 61 HA | 61 CA | 61 C ) 103.478 108.991 -5.514 0.463 50.000 ( 62 N | 62 CA | 62 HA ) 102.137 108.051 -5.914 0.533 50.000 ( 62 HA | 62 CA | 62 C ) 102.978 108.991 -6.013 0.551 50.000 ( 61 C | 62 N | 62 CA ) 128.354 121.654 6.700 3.419 250.000 ( 61 C | 62 N | 62 HN ) 110.626 119.249 -8.623 1.133 50.000 ( 64 N | 64 CA | 64 HA1 ) 114.742 108.851 5.891 0.529 50.000 ( 67 HN | 67 N | 67 CA ) 113.782 119.237 -5.454 0.453 50.000 ( 67 CB | 67 OG | 67 HG ) 103.578 109.497 -5.919 0.534 50.000 ( 66 C | 67 N | 67 HN ) 124.612 119.249 5.363 0.438 50.000 ( 78 HN | 78 N | 78 CA ) 112.986 119.237 -6.251 0.595 50.000 ( 77 C | 78 N | 78 HN ) 124.506 119.249 5.258 0.421 50.000 ( 83 HN | 83 N | 83 CA ) 113.720 119.237 -5.517 0.464 50.000 ( 82 C | 83 N | 83 HN ) 124.732 119.249 5.483 0.458 50.000 ( 88 HD21| 88 ND2 | 88 HD22) 117.778 123.629 -5.852 0.522 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 26 RMS deviation= 1.238 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.23776 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 26.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) -172.953 180.000 -7.047 1.513 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 172.457 180.000 7.543 1.733 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) -174.531 180.000 -5.469 0.911 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) -174.272 180.000 -5.728 0.999 100.000 0 ( 27 CA | 27 C | 28 N | 28 CA ) 173.466 180.000 6.534 1.300 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 174.184 180.000 5.816 1.030 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -173.518 180.000 -6.482 1.280 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -173.630 180.000 -6.370 1.236 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 171.597 180.000 8.403 2.151 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -173.561 180.000 -6.439 1.263 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.023 180.000 5.977 1.088 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -172.027 180.000 -7.973 1.936 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) 171.890 180.000 8.110 2.004 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) 173.990 180.000 6.010 1.100 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) 172.939 180.000 7.061 1.519 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.359 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.35909 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($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 4076 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 4076 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 149001 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3287.141 grad(E)=2.887 E(BOND)=66.839 E(ANGL)=171.780 | | E(DIHE)=394.389 E(IMPR)=51.039 E(VDW )=-343.223 E(ELEC)=-3681.037 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=48.855 | | 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 | ------------------------------------------------------------------------------- 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 4076 ASSFIL: file /u/lytle/celegans5073/9valid/c192/refined_input/refined_17.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= 4076 current= 0 HEAP: maximum use= 2284090 current use= 822672 X-PLOR: total CPU time= 755.6400 s X-PLOR: entry time at 18:09:43 3-Mar-04 X-PLOR: exit time at 18:22:20 3-Mar-04