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 18:09:18 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_12.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_12.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_12.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_12.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_12" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 777.683 COOR>REMARK E-NOE_restraints: 70.724 COOR>REMARK E-CDIH_restraints: 1.02524 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.857908E-02 COOR>REMARK RMS-CDIH_restraints: 0.384209 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: 1 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 1 1 1 2 17 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 18:01:29 created by user: COOR>ATOM 1 HA MET 1 1.374 -0.068 -2.065 1.00 0.00 COOR>ATOM 2 CB MET 1 2.866 1.303 -1.365 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 20:03:35 $ X-PLOR>!$RCSfile: waterrefine12.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 50.934000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.673000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 10.468000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -23.034000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 16.720000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -20.065000 X-PLOR>evaluate ($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= 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) 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= 1424(MAXA= 36000) NBOND= 1418(MAXB= 36000) NTHETA= 2539(MAXT= 36000) NGRP= 105(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= 2072(MAXA= 36000) NBOND= 1850(MAXB= 36000) NTHETA= 2755(MAXT= 36000) NGRP= 321(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= 1424(MAXA= 36000) NBOND= 1418(MAXB= 36000) NTHETA= 2539(MAXT= 36000) NGRP= 105(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= 2072(MAXA= 36000) NBOND= 1850(MAXB= 36000) NTHETA= 2755(MAXT= 36000) NGRP= 321(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= 1424(MAXA= 36000) NBOND= 1418(MAXB= 36000) NTHETA= 2539(MAXT= 36000) NGRP= 105(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= 2072(MAXA= 36000) NBOND= 1850(MAXB= 36000) NTHETA= 2755(MAXT= 36000) NGRP= 321(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= 1481(MAXA= 36000) NBOND= 1456(MAXB= 36000) NTHETA= 2558(MAXT= 36000) NGRP= 124(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= 2129(MAXA= 36000) NBOND= 1888(MAXB= 36000) NTHETA= 2774(MAXT= 36000) NGRP= 340(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= 1727(MAXA= 36000) NBOND= 1620(MAXB= 36000) NTHETA= 2640(MAXT= 36000) NGRP= 206(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= 2375(MAXA= 36000) NBOND= 2052(MAXB= 36000) NTHETA= 2856(MAXT= 36000) NGRP= 422(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= 1748(MAXA= 36000) NBOND= 1634(MAXB= 36000) NTHETA= 2647(MAXT= 36000) NGRP= 213(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= 2396(MAXA= 36000) NBOND= 2066(MAXB= 36000) NTHETA= 2863(MAXT= 36000) NGRP= 429(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= 1748(MAXA= 36000) NBOND= 1634(MAXB= 36000) NTHETA= 2647(MAXT= 36000) NGRP= 213(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= 2396(MAXA= 36000) NBOND= 2066(MAXB= 36000) NTHETA= 2863(MAXT= 36000) NGRP= 429(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= 1757(MAXA= 36000) NBOND= 1640(MAXB= 36000) NTHETA= 2650(MAXT= 36000) NGRP= 216(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= 2405(MAXA= 36000) NBOND= 2072(MAXB= 36000) NTHETA= 2866(MAXT= 36000) NGRP= 432(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= 1862(MAXA= 36000) NBOND= 1710(MAXB= 36000) NTHETA= 2685(MAXT= 36000) NGRP= 251(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= 2510(MAXA= 36000) NBOND= 2142(MAXB= 36000) NTHETA= 2901(MAXT= 36000) NGRP= 467(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= 1862(MAXA= 36000) NBOND= 1710(MAXB= 36000) NTHETA= 2685(MAXT= 36000) NGRP= 251(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= 2510(MAXA= 36000) NBOND= 2142(MAXB= 36000) NTHETA= 2901(MAXT= 36000) NGRP= 467(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= 1862(MAXA= 36000) NBOND= 1710(MAXB= 36000) NTHETA= 2685(MAXT= 36000) NGRP= 251(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= 2510(MAXA= 36000) NBOND= 2142(MAXB= 36000) NTHETA= 2901(MAXT= 36000) NGRP= 467(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= 1904(MAXA= 36000) NBOND= 1738(MAXB= 36000) NTHETA= 2699(MAXT= 36000) NGRP= 265(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= 2552(MAXA= 36000) NBOND= 2170(MAXB= 36000) NTHETA= 2915(MAXT= 36000) NGRP= 481(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= 2117(MAXA= 36000) NBOND= 1880(MAXB= 36000) NTHETA= 2770(MAXT= 36000) NGRP= 336(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= 2765(MAXA= 36000) NBOND= 2312(MAXB= 36000) NTHETA= 2986(MAXT= 36000) NGRP= 552(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= 2183(MAXA= 36000) NBOND= 1924(MAXB= 36000) NTHETA= 2792(MAXT= 36000) NGRP= 358(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= 2831(MAXA= 36000) NBOND= 2356(MAXB= 36000) NTHETA= 3008(MAXT= 36000) NGRP= 574(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= 2183(MAXA= 36000) NBOND= 1924(MAXB= 36000) NTHETA= 2792(MAXT= 36000) NGRP= 358(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= 2831(MAXA= 36000) NBOND= 2356(MAXB= 36000) NTHETA= 3008(MAXT= 36000) NGRP= 574(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= 2384(MAXA= 36000) NBOND= 2058(MAXB= 36000) NTHETA= 2859(MAXT= 36000) NGRP= 425(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= 3032(MAXA= 36000) NBOND= 2490(MAXB= 36000) NTHETA= 3075(MAXT= 36000) NGRP= 641(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= 2405(MAXA= 36000) NBOND= 2072(MAXB= 36000) NTHETA= 2866(MAXT= 36000) NGRP= 432(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= 3053(MAXA= 36000) NBOND= 2504(MAXB= 36000) NTHETA= 3082(MAXT= 36000) NGRP= 648(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= 2600(MAXA= 36000) NBOND= 2202(MAXB= 36000) NTHETA= 2931(MAXT= 36000) NGRP= 497(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2600(MAXA= 36000) NBOND= 2202(MAXB= 36000) NTHETA= 2931(MAXT= 36000) NGRP= 497(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2663(MAXA= 36000) NBOND= 2244(MAXB= 36000) NTHETA= 2952(MAXT= 36000) NGRP= 518(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= 3311(MAXA= 36000) NBOND= 2676(MAXB= 36000) NTHETA= 3168(MAXT= 36000) NGRP= 734(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= 2870(MAXA= 36000) NBOND= 2382(MAXB= 36000) NTHETA= 3021(MAXT= 36000) NGRP= 587(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= 3518(MAXA= 36000) NBOND= 2814(MAXB= 36000) NTHETA= 3237(MAXT= 36000) NGRP= 803(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= 2957(MAXA= 36000) NBOND= 2440(MAXB= 36000) NTHETA= 3050(MAXT= 36000) NGRP= 616(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= 3605(MAXA= 36000) NBOND= 2872(MAXB= 36000) NTHETA= 3266(MAXT= 36000) NGRP= 832(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= 2957(MAXA= 36000) NBOND= 2440(MAXB= 36000) NTHETA= 3050(MAXT= 36000) NGRP= 616(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= 3605(MAXA= 36000) NBOND= 2872(MAXB= 36000) NTHETA= 3266(MAXT= 36000) NGRP= 832(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= 2978(MAXA= 36000) NBOND= 2454(MAXB= 36000) NTHETA= 3057(MAXT= 36000) NGRP= 623(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= 3626(MAXA= 36000) NBOND= 2886(MAXB= 36000) NTHETA= 3273(MAXT= 36000) NGRP= 839(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3158(MAXA= 36000) NBOND= 2574(MAXB= 36000) NTHETA= 3117(MAXT= 36000) NGRP= 683(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= 3806(MAXA= 36000) NBOND= 3006(MAXB= 36000) NTHETA= 3333(MAXT= 36000) NGRP= 899(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= 3221(MAXA= 36000) NBOND= 2616(MAXB= 36000) NTHETA= 3138(MAXT= 36000) NGRP= 704(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= 3869(MAXA= 36000) NBOND= 3048(MAXB= 36000) NTHETA= 3354(MAXT= 36000) NGRP= 920(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= 3221(MAXA= 36000) NBOND= 2616(MAXB= 36000) NTHETA= 3138(MAXT= 36000) NGRP= 704(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= 3869(MAXA= 36000) NBOND= 3048(MAXB= 36000) NTHETA= 3354(MAXT= 36000) NGRP= 920(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= 3371(MAXA= 36000) NBOND= 2716(MAXB= 36000) NTHETA= 3188(MAXT= 36000) NGRP= 754(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= 4019(MAXA= 36000) NBOND= 3148(MAXB= 36000) NTHETA= 3404(MAXT= 36000) NGRP= 970(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= 3563(MAXA= 36000) NBOND= 2844(MAXB= 36000) NTHETA= 3252(MAXT= 36000) NGRP= 818(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= 4211(MAXA= 36000) NBOND= 3276(MAXB= 36000) NTHETA= 3468(MAXT= 36000) NGRP= 1034(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= 3761(MAXA= 36000) NBOND= 2976(MAXB= 36000) NTHETA= 3318(MAXT= 36000) NGRP= 884(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= 4409(MAXA= 36000) NBOND= 3408(MAXB= 36000) NTHETA= 3534(MAXT= 36000) NGRP= 1100(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= 3761(MAXA= 36000) NBOND= 2976(MAXB= 36000) NTHETA= 3318(MAXT= 36000) NGRP= 884(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= 4409(MAXA= 36000) NBOND= 3408(MAXB= 36000) NTHETA= 3534(MAXT= 36000) NGRP= 1100(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= 3770(MAXA= 36000) NBOND= 2982(MAXB= 36000) NTHETA= 3321(MAXT= 36000) NGRP= 887(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= 4418(MAXA= 36000) NBOND= 3414(MAXB= 36000) NTHETA= 3537(MAXT= 36000) NGRP= 1103(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= 3887(MAXA= 36000) NBOND= 3060(MAXB= 36000) NTHETA= 3360(MAXT= 36000) NGRP= 926(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= 4535(MAXA= 36000) NBOND= 3492(MAXB= 36000) NTHETA= 3576(MAXT= 36000) NGRP= 1142(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= 3956(MAXA= 36000) NBOND= 3106(MAXB= 36000) NTHETA= 3383(MAXT= 36000) NGRP= 949(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= 4604(MAXA= 36000) NBOND= 3538(MAXB= 36000) NTHETA= 3599(MAXT= 36000) NGRP= 1165(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= 3956(MAXA= 36000) NBOND= 3106(MAXB= 36000) NTHETA= 3383(MAXT= 36000) NGRP= 949(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= 4604(MAXA= 36000) NBOND= 3538(MAXB= 36000) NTHETA= 3599(MAXT= 36000) NGRP= 1165(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= 3956(MAXA= 36000) NBOND= 3106(MAXB= 36000) NTHETA= 3383(MAXT= 36000) NGRP= 949(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= 4604(MAXA= 36000) NBOND= 3538(MAXB= 36000) NTHETA= 3599(MAXT= 36000) NGRP= 1165(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= 4010(MAXA= 36000) NBOND= 3142(MAXB= 36000) NTHETA= 3401(MAXT= 36000) NGRP= 967(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= 4658(MAXA= 36000) NBOND= 3574(MAXB= 36000) NTHETA= 3617(MAXT= 36000) NGRP= 1183(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= 4016(MAXA= 36000) NBOND= 3146(MAXB= 36000) NTHETA= 3403(MAXT= 36000) NGRP= 969(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= 4664(MAXA= 36000) NBOND= 3578(MAXB= 36000) NTHETA= 3619(MAXT= 36000) NGRP= 1185(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= 4016(MAXA= 36000) NBOND= 3146(MAXB= 36000) NTHETA= 3403(MAXT= 36000) NGRP= 969(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= 4664(MAXA= 36000) NBOND= 3578(MAXB= 36000) NTHETA= 3619(MAXT= 36000) NGRP= 1185(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= 4016(MAXA= 36000) NBOND= 3146(MAXB= 36000) NTHETA= 3403(MAXT= 36000) NGRP= 969(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= 4664(MAXA= 36000) NBOND= 3578(MAXB= 36000) NTHETA= 3619(MAXT= 36000) NGRP= 1185(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= 4142(MAXA= 36000) NBOND= 3230(MAXB= 36000) NTHETA= 3445(MAXT= 36000) NGRP= 1011(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= 4790(MAXA= 36000) NBOND= 3662(MAXB= 36000) NTHETA= 3661(MAXT= 36000) NGRP= 1227(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= 4172(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 1021(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4820(MAXA= 36000) NBOND= 3682(MAXB= 36000) NTHETA= 3671(MAXT= 36000) NGRP= 1237(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= 4172(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 1021(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4820(MAXA= 36000) NBOND= 3682(MAXB= 36000) NTHETA= 3671(MAXT= 36000) NGRP= 1237(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= 4172(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 1021(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4820(MAXA= 36000) NBOND= 3682(MAXB= 36000) NTHETA= 3671(MAXT= 36000) NGRP= 1237(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= 4172(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 1021(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4820(MAXA= 36000) NBOND= 3682(MAXB= 36000) NTHETA= 3671(MAXT= 36000) NGRP= 1237(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= 4172(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 1021(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4820(MAXA= 36000) NBOND= 3682(MAXB= 36000) NTHETA= 3671(MAXT= 36000) NGRP= 1237(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= 4172(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 1021(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) VECTOR: minimum of selected elements = 1386.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4172(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 1021(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1385 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 6 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 2 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -81 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 2 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 2 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 2 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 3 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 126 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 3 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -117 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 4 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 142 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -111 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 5 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -92 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 142 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -129 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 133 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -111 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -131 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 155 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -105 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 125 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 141 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -96 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 151 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -109 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 150 35 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4172 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 4172 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -74 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -32 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -40 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -36 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -73 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -98 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -3 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -74 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -30 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -79 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -23 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -120 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 133 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -112 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -128 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 150 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -123 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -110 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 146 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -70 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 131 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -94 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -31 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -112 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 93 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -105 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 165 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -29 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -89 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 3 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 86 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 1 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -90 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -122 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 138 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -112 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 132 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -133 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 148 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -92 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -78 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -9 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -98 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4172 force-constant= 1 -82 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4172 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4172 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2787 atoms have been selected out of 4172 SELRPN: 2787 atoms have been selected out of 4172 SELRPN: 2787 atoms have been selected out of 4172 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4172 SELRPN: 1385 atoms have been selected out of 4172 SELRPN: 1385 atoms have been selected out of 4172 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 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 4172 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 8361 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10539 exclusions, 3543 interactions(1-4) and 6996 GB exclusions NBONDS: found 404961 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7753.201 grad(E)=21.309 E(BOND)=495.507 E(ANGL)=145.254 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=921.317 E(ELEC)=-10051.410 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7839.001 grad(E)=20.381 E(BOND)=501.311 E(ANGL)=153.616 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=913.808 E(ELEC)=-10143.866 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7929.957 grad(E)=20.243 E(BOND)=569.217 E(ANGL)=248.514 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=895.681 E(ELEC)=-10379.499 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8063.363 grad(E)=19.633 E(BOND)=669.817 E(ANGL)=187.346 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=879.744 E(ELEC)=-10536.399 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8119.619 grad(E)=19.811 E(BOND)=853.549 E(ANGL)=151.451 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=862.687 E(ELEC)=-10723.436 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8303.892 grad(E)=19.606 E(BOND)=887.403 E(ANGL)=153.472 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=866.944 E(ELEC)=-10947.840 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8423.117 grad(E)=20.595 E(BOND)=1135.216 E(ANGL)=170.080 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=886.296 E(ELEC)=-11350.839 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8732.572 grad(E)=21.943 E(BOND)=1015.217 E(ANGL)=213.093 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=926.393 E(ELEC)=-11623.406 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8732.684 grad(E)=22.042 E(BOND)=1015.149 E(ANGL)=216.989 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=927.621 E(ELEC)=-11628.572 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9028.820 grad(E)=21.228 E(BOND)=1019.243 E(ANGL)=224.281 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=973.801 E(ELEC)=-11982.275 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-9036.835 grad(E)=20.710 E(BOND)=1003.432 E(ANGL)=194.858 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=964.690 E(ELEC)=-11935.945 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9162.787 grad(E)=19.876 E(BOND)=811.943 E(ANGL)=177.077 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=955.841 E(ELEC)=-11843.778 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-9164.934 grad(E)=19.674 E(BOND)=827.841 E(ANGL)=168.801 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=956.676 E(ELEC)=-11854.382 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9223.432 grad(E)=19.387 E(BOND)=751.831 E(ANGL)=154.133 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=953.905 E(ELEC)=-11819.431 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9237.464 grad(E)=19.566 E(BOND)=709.372 E(ANGL)=157.051 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=952.048 E(ELEC)=-11792.065 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9281.770 grad(E)=19.736 E(BOND)=656.205 E(ANGL)=219.466 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=943.426 E(ELEC)=-11836.997 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9284.114 grad(E)=19.537 E(BOND)=664.085 E(ANGL)=199.583 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=944.842 E(ELEC)=-11828.755 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9354.511 grad(E)=19.448 E(BOND)=626.089 E(ANGL)=195.092 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=940.669 E(ELEC)=-11852.491 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-9425.347 grad(E)=19.978 E(BOND)=616.576 E(ANGL)=192.650 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=938.251 E(ELEC)=-11908.953 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9611.664 grad(E)=19.958 E(BOND)=700.858 E(ANGL)=171.791 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=920.065 E(ELEC)=-12140.507 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-9631.346 grad(E)=20.490 E(BOND)=771.672 E(ANGL)=188.961 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=918.456 E(ELEC)=-12246.564 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-9598.387 grad(E)=21.796 E(BOND)=1147.560 E(ANGL)=256.461 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=904.680 E(ELEC)=-12643.217 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-9728.405 grad(E)=19.456 E(BOND)=901.026 E(ANGL)=159.040 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=908.033 E(ELEC)=-12432.633 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9761.415 grad(E)=19.336 E(BOND)=846.580 E(ANGL)=156.275 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=905.448 E(ELEC)=-12405.848 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-9782.193 grad(E)=19.554 E(BOND)=782.328 E(ANGL)=160.271 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=901.625 E(ELEC)=-12362.547 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-9825.039 grad(E)=19.561 E(BOND)=708.951 E(ANGL)=190.627 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=903.478 E(ELEC)=-12364.225 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-9827.060 grad(E)=19.422 E(BOND)=719.110 E(ANGL)=178.528 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=903.042 E(ELEC)=-12363.869 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-9873.784 grad(E)=19.352 E(BOND)=668.312 E(ANGL)=186.364 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=908.855 E(ELEC)=-12373.444 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 405176 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0009 ----------------------- | Etotal =-9911.307 grad(E)=19.703 E(BOND)=609.246 E(ANGL)=213.445 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=922.819 E(ELEC)=-12392.947 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-10026.532 grad(E)=19.609 E(BOND)=665.358 E(ANGL)=178.562 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=943.868 E(ELEC)=-12550.450 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-10033.407 grad(E)=19.956 E(BOND)=699.735 E(ANGL)=182.912 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=953.699 E(ELEC)=-12605.883 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-10109.458 grad(E)=20.102 E(BOND)=763.273 E(ANGL)=186.342 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=980.105 E(ELEC)=-12775.309 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-10115.631 grad(E)=19.735 E(BOND)=741.215 E(ANGL)=171.371 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=973.242 E(ELEC)=-12737.589 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-10157.455 grad(E)=19.656 E(BOND)=835.173 E(ANGL)=187.971 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=985.558 E(ELEC)=-12902.287 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-10163.391 grad(E)=19.386 E(BOND)=804.180 E(ANGL)=173.733 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=981.914 E(ELEC)=-12859.347 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-10190.405 grad(E)=19.310 E(BOND)=803.622 E(ANGL)=164.409 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=989.297 E(ELEC)=-12883.863 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-10196.949 grad(E)=19.489 E(BOND)=806.726 E(ANGL)=167.931 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=995.901 E(ELEC)=-12903.637 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-10245.016 grad(E)=19.356 E(BOND)=734.335 E(ANGL)=166.807 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=999.712 E(ELEC)=-12881.999 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-10257.309 grad(E)=19.421 E(BOND)=699.184 E(ANGL)=167.817 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=1003.822 E(ELEC)=-12864.261 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0009 ----------------------- | Etotal =-10252.095 grad(E)=20.559 E(BOND)=719.889 E(ANGL)=268.705 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=1016.121 E(ELEC)=-12992.940 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 4172 X-PLOR> vector do (refx=x) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (refy=y) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (refz=z) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1624 atoms have been selected out of 4172 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4172 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4172 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4172 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4172 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4172 SELRPN: 0 atoms have been selected out of 4172 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12516 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10539 exclusions, 3543 interactions(1-4) and 6996 GB exclusions NBONDS: found 405428 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 =-10257.309 grad(E)=19.421 E(BOND)=699.184 E(ANGL)=167.817 | | E(DIHE)=654.811 E(IMPR)=9.569 E(VDW )=1003.822 E(ELEC)=-12864.261 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10276.540 grad(E)=19.042 E(BOND)=683.096 E(ANGL)=167.179 | | E(DIHE)=654.760 E(IMPR)=9.585 E(VDW )=1002.280 E(ELEC)=-12865.067 | | E(HARM)=0.000 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=70.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10432.577 grad(E)=15.718 E(BOND)=554.336 E(ANGL)=162.148 | | E(DIHE)=654.302 E(IMPR)=9.743 E(VDW )=988.645 E(ELEC)=-12872.320 | | E(HARM)=0.050 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=69.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-10757.203 grad(E)=8.227 E(BOND)=331.768 E(ANGL)=155.350 | | E(DIHE)=652.273 E(IMPR)=10.871 E(VDW )=931.164 E(ELEC)=-12905.639 | | E(HARM)=1.313 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=65.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-10900.186 grad(E)=5.420 E(BOND)=269.850 E(ANGL)=155.801 | | E(DIHE)=651.608 E(IMPR)=0.506 E(VDW )=889.092 E(ELEC)=-12929.792 | | E(HARM)=1.787 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=60.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0001 ----------------------- | Etotal =-10936.937 grad(E)=6.082 E(BOND)=271.719 E(ANGL)=160.250 | | E(DIHE)=651.177 E(IMPR)=0.680 E(VDW )=864.281 E(ELEC)=-12945.500 | | E(HARM)=2.417 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=57.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-11001.437 grad(E)=4.782 E(BOND)=263.869 E(ANGL)=130.014 | | E(DIHE)=650.058 E(IMPR)=68.105 E(VDW )=811.025 E(ELEC)=-12979.854 | | E(HARM)=4.133 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=50.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 405456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0031 ----------------------- | Etotal =-7397.850 grad(E)=55.255 E(BOND)=3584.020 E(ANGL)=757.249 | | E(DIHE)=644.601 E(IMPR)=169.932 E(VDW )=611.867 E(ELEC)=-13286.323 | | E(HARM)=80.062 E(CDIH)=27.725 E(NCS )=0.000 E(NOE )=13.017 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 405441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-11018.801 grad(E)=6.460 E(BOND)=290.526 E(ANGL)=122.382 | | E(DIHE)=649.427 E(IMPR)=81.034 E(VDW )=784.313 E(ELEC)=-12999.880 | | E(HARM)=5.758 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=46.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-11180.361 grad(E)=5.201 E(BOND)=311.275 E(ANGL)=137.200 | | E(DIHE)=645.681 E(IMPR)=72.975 E(VDW )=694.555 E(ELEC)=-13092.194 | | E(HARM)=13.876 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=34.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-11184.052 grad(E)=5.984 E(BOND)=330.156 E(ANGL)=144.489 | | E(DIHE)=645.029 E(IMPR)=72.470 E(VDW )=681.692 E(ELEC)=-13108.384 | | E(HARM)=15.855 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=32.486 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-11224.414 grad(E)=8.857 E(BOND)=386.567 E(ANGL)=156.607 | | E(DIHE)=641.402 E(IMPR)=63.690 E(VDW )=632.060 E(ELEC)=-13157.876 | | E(HARM)=26.827 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=24.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0003 ----------------------- | Etotal =-11257.927 grad(E)=5.228 E(BOND)=324.631 E(ANGL)=145.024 | | E(DIHE)=642.845 E(IMPR)=65.900 E(VDW )=650.723 E(ELEC)=-13137.943 | | E(HARM)=21.703 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=27.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-11346.978 grad(E)=3.614 E(BOND)=279.303 E(ANGL)=150.548 | | E(DIHE)=641.368 E(IMPR)=58.088 E(VDW )=629.772 E(ELEC)=-13159.113 | | E(HARM)=28.005 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=23.708 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-11358.878 grad(E)=4.845 E(BOND)=283.516 E(ANGL)=156.867 | | E(DIHE)=640.633 E(IMPR)=55.244 E(VDW )=619.780 E(ELEC)=-13170.073 | | E(HARM)=31.874 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=22.003 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11411.931 grad(E)=5.927 E(BOND)=288.264 E(ANGL)=182.388 | | E(DIHE)=636.954 E(IMPR)=59.526 E(VDW )=586.245 E(ELEC)=-13234.293 | | E(HARM)=49.992 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=17.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-11421.455 grad(E)=4.041 E(BOND)=268.285 E(ANGL)=171.905 | | E(DIHE)=637.934 E(IMPR)=57.716 E(VDW )=594.757 E(ELEC)=-13216.340 | | E(HARM)=44.355 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=18.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-11476.570 grad(E)=3.148 E(BOND)=252.540 E(ANGL)=180.913 | | E(DIHE)=636.478 E(IMPR)=58.947 E(VDW )=580.063 E(ELEC)=-13258.808 | | E(HARM)=55.882 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=16.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-11480.344 grad(E)=3.970 E(BOND)=258.690 E(ANGL)=185.783 | | E(DIHE)=636.014 E(IMPR)=59.699 E(VDW )=575.653 E(ELEC)=-13273.198 | | E(HARM)=60.257 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=15.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-11552.110 grad(E)=3.284 E(BOND)=249.681 E(ANGL)=174.953 | | E(DIHE)=635.048 E(IMPR)=63.384 E(VDW )=566.192 E(ELEC)=-13329.702 | | E(HARM)=73.712 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=13.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 405492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-11559.954 grad(E)=4.387 E(BOND)=262.500 E(ANGL)=174.930 | | E(DIHE)=634.637 E(IMPR)=65.366 E(VDW )=562.893 E(ELEC)=-13355.264 | | E(HARM)=80.695 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=13.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-11589.719 grad(E)=5.941 E(BOND)=328.114 E(ANGL)=188.939 | | E(DIHE)=632.808 E(IMPR)=67.998 E(VDW )=553.327 E(ELEC)=-13477.000 | | E(HARM)=101.900 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=12.513 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-11609.045 grad(E)=3.272 E(BOND)=279.718 E(ANGL)=177.613 | | E(DIHE)=633.516 E(IMPR)=66.733 E(VDW )=556.320 E(ELEC)=-13429.959 | | E(HARM)=93.013 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=12.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-11650.127 grad(E)=2.407 E(BOND)=279.134 E(ANGL)=172.324 | | E(DIHE)=632.834 E(IMPR)=66.720 E(VDW )=554.087 E(ELEC)=-13469.996 | | E(HARM)=101.049 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=12.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-11660.017 grad(E)=3.495 E(BOND)=296.260 E(ANGL)=171.447 | | E(DIHE)=632.313 E(IMPR)=66.910 E(VDW )=552.875 E(ELEC)=-13501.508 | | E(HARM)=107.958 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=12.834 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-11691.244 grad(E)=4.982 E(BOND)=308.048 E(ANGL)=155.288 | | E(DIHE)=631.738 E(IMPR)=68.517 E(VDW )=560.504 E(ELEC)=-13550.306 | | E(HARM)=121.435 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=12.853 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-11696.849 grad(E)=3.481 E(BOND)=293.850 E(ANGL)=157.217 | | E(DIHE)=631.873 E(IMPR)=67.938 E(VDW )=558.105 E(ELEC)=-13536.634 | | E(HARM)=117.357 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=12.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11739.944 grad(E)=2.530 E(BOND)=277.824 E(ANGL)=146.498 | | E(DIHE)=631.331 E(IMPR)=66.374 E(VDW )=567.699 E(ELEC)=-13566.533 | | E(HARM)=123.559 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=12.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-11742.047 grad(E)=2.977 E(BOND)=279.766 E(ANGL)=146.043 | | E(DIHE)=631.204 E(IMPR)=66.147 E(VDW )=570.612 E(ELEC)=-13574.774 | | E(HARM)=125.549 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=12.503 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-11767.094 grad(E)=3.832 E(BOND)=275.791 E(ANGL)=145.037 | | E(DIHE)=630.142 E(IMPR)=65.696 E(VDW )=576.002 E(ELEC)=-13605.985 | | E(HARM)=133.123 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=12.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11769.295 grad(E)=2.916 E(BOND)=270.264 E(ANGL)=144.272 | | E(DIHE)=630.373 E(IMPR)=65.724 E(VDW )=574.708 E(ELEC)=-13599.072 | | E(HARM)=131.319 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=12.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-11800.801 grad(E)=2.406 E(BOND)=261.987 E(ANGL)=140.833 | | E(DIHE)=629.598 E(IMPR)=63.740 E(VDW )=577.148 E(ELEC)=-13624.828 | | E(HARM)=137.913 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=12.070 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-11802.121 grad(E)=2.921 E(BOND)=264.896 E(ANGL)=141.165 | | E(DIHE)=629.411 E(IMPR)=63.311 E(VDW )=577.868 E(ELEC)=-13631.284 | | E(HARM)=139.710 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=12.024 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-11836.987 grad(E)=2.826 E(BOND)=263.717 E(ANGL)=142.792 | | E(DIHE)=628.158 E(IMPR)=61.166 E(VDW )=582.455 E(ELEC)=-13675.053 | | E(HARM)=147.203 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=11.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-11837.387 grad(E)=3.127 E(BOND)=266.210 E(ANGL)=143.796 | | E(DIHE)=628.016 E(IMPR)=60.965 E(VDW )=583.092 E(ELEC)=-13680.288 | | E(HARM)=148.203 E(CDIH)=0.990 E(NCS )=0.000 E(NOE )=11.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-11860.594 grad(E)=3.594 E(BOND)=279.033 E(ANGL)=151.946 | | E(DIHE)=626.683 E(IMPR)=60.387 E(VDW )=590.394 E(ELEC)=-13738.005 | | E(HARM)=155.846 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=11.790 | | 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= 37 ------ stepsize= -0.0002 ----------------------- | Etotal =-11863.709 grad(E)=2.673 E(BOND)=268.959 E(ANGL)=148.276 | | E(DIHE)=627.005 E(IMPR)=60.397 E(VDW )=588.325 E(ELEC)=-13723.199 | | E(HARM)=153.658 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=11.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-11885.075 grad(E)=2.312 E(BOND)=270.364 E(ANGL)=146.725 | | E(DIHE)=626.459 E(IMPR)=58.238 E(VDW )=592.914 E(ELEC)=-13749.133 | | E(HARM)=156.686 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=11.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-11885.285 grad(E)=2.521 E(BOND)=272.260 E(ANGL)=146.836 | | E(DIHE)=626.402 E(IMPR)=58.012 E(VDW )=593.454 E(ELEC)=-13751.984 | | E(HARM)=157.060 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=11.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11907.352 grad(E)=2.340 E(BOND)=277.111 E(ANGL)=143.412 | | E(DIHE)=625.655 E(IMPR)=56.467 E(VDW )=599.340 E(ELEC)=-13781.195 | | E(HARM)=159.368 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=11.916 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12516 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12066.720 grad(E)=2.495 E(BOND)=277.111 E(ANGL)=143.412 | | E(DIHE)=625.655 E(IMPR)=56.467 E(VDW )=599.340 E(ELEC)=-13781.195 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=11.916 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12074.986 grad(E)=1.802 E(BOND)=272.786 E(ANGL)=142.929 | | E(DIHE)=625.571 E(IMPR)=56.448 E(VDW )=598.444 E(ELEC)=-13783.632 | | E(HARM)=0.009 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=11.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12081.125 grad(E)=2.218 E(BOND)=273.048 E(ANGL)=142.880 | | E(DIHE)=625.415 E(IMPR)=56.436 E(VDW )=596.807 E(ELEC)=-13788.218 | | E(HARM)=0.075 E(CDIH)=0.705 E(NCS )=0.000 E(NOE )=11.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-12098.690 grad(E)=1.754 E(BOND)=268.700 E(ANGL)=140.884 | | E(DIHE)=624.909 E(IMPR)=57.356 E(VDW )=593.849 E(ELEC)=-13796.861 | | E(HARM)=0.259 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=11.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12105.983 grad(E)=2.769 E(BOND)=273.810 E(ANGL)=140.806 | | E(DIHE)=624.328 E(IMPR)=58.615 E(VDW )=590.619 E(ELEC)=-13807.051 | | E(HARM)=0.710 E(CDIH)=0.971 E(NCS )=0.000 E(NOE )=11.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-12136.719 grad(E)=2.433 E(BOND)=267.974 E(ANGL)=144.227 | | E(DIHE)=623.253 E(IMPR)=61.061 E(VDW )=585.341 E(ELEC)=-13832.819 | | E(HARM)=2.313 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=10.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-12138.479 grad(E)=3.045 E(BOND)=271.232 E(ANGL)=146.977 | | E(DIHE)=622.935 E(IMPR)=62.040 E(VDW )=583.986 E(ELEC)=-13840.633 | | E(HARM)=3.023 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=10.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-12170.231 grad(E)=2.678 E(BOND)=266.593 E(ANGL)=164.198 | | E(DIHE)=621.221 E(IMPR)=68.099 E(VDW )=579.105 E(ELEC)=-13888.026 | | E(HARM)=7.371 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=10.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12170.245 grad(E)=2.625 E(BOND)=266.264 E(ANGL)=163.691 | | E(DIHE)=621.256 E(IMPR)=67.962 E(VDW )=579.178 E(ELEC)=-13887.070 | | E(HARM)=7.260 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=10.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-12195.787 grad(E)=2.049 E(BOND)=264.743 E(ANGL)=175.614 | | E(DIHE)=619.952 E(IMPR)=71.348 E(VDW )=578.770 E(ELEC)=-13928.619 | | E(HARM)=11.714 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=9.887 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-12195.989 grad(E)=2.233 E(BOND)=266.303 E(ANGL)=177.134 | | E(DIHE)=619.827 E(IMPR)=71.717 E(VDW )=578.796 E(ELEC)=-13932.653 | | E(HARM)=12.218 E(CDIH)=0.788 E(NCS )=0.000 E(NOE )=9.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-12214.265 grad(E)=2.406 E(BOND)=278.302 E(ANGL)=187.938 | | E(DIHE)=618.871 E(IMPR)=74.156 E(VDW )=578.604 E(ELEC)=-13979.541 | | E(HARM)=16.951 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=9.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12214.270 grad(E)=2.369 E(BOND)=277.895 E(ANGL)=187.733 | | E(DIHE)=618.886 E(IMPR)=74.116 E(VDW )=578.601 E(ELEC)=-13978.825 | | E(HARM)=16.870 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=9.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12235.624 grad(E)=2.068 E(BOND)=290.762 E(ANGL)=195.480 | | E(DIHE)=617.522 E(IMPR)=75.334 E(VDW )=577.766 E(ELEC)=-14025.685 | | E(HARM)=22.715 E(CDIH)=0.659 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-12236.248 grad(E)=2.435 E(BOND)=296.302 E(ANGL)=197.506 | | E(DIHE)=617.250 E(IMPR)=75.601 E(VDW )=577.700 E(ELEC)=-14035.210 | | E(HARM)=24.048 E(CDIH)=0.739 E(NCS )=0.000 E(NOE )=9.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 405957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12267.519 grad(E)=2.364 E(BOND)=299.308 E(ANGL)=200.132 | | E(DIHE)=615.512 E(IMPR)=76.043 E(VDW )=581.087 E(ELEC)=-14082.923 | | E(HARM)=32.748 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=9.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-12274.429 grad(E)=3.665 E(BOND)=312.488 E(ANGL)=204.821 | | E(DIHE)=614.289 E(IMPR)=76.515 E(VDW )=584.237 E(ELEC)=-14118.351 | | E(HARM)=40.376 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=9.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12322.598 grad(E)=2.718 E(BOND)=299.921 E(ANGL)=214.159 | | E(DIHE)=612.201 E(IMPR)=77.250 E(VDW )=596.966 E(ELEC)=-14197.752 | | E(HARM)=61.980 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=10.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-12325.843 grad(E)=3.406 E(BOND)=304.215 E(ANGL)=219.764 | | E(DIHE)=611.539 E(IMPR)=77.624 E(VDW )=601.880 E(ELEC)=-14224.939 | | E(HARM)=70.584 E(CDIH)=3.117 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12363.027 grad(E)=3.479 E(BOND)=293.248 E(ANGL)=228.648 | | E(DIHE)=608.804 E(IMPR)=77.452 E(VDW )=619.452 E(ELEC)=-14307.308 | | E(HARM)=103.211 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=11.669 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-12363.857 grad(E)=3.020 E(BOND)=290.443 E(ANGL)=226.777 | | E(DIHE)=609.146 E(IMPR)=77.434 E(VDW )=616.998 E(ELEC)=-14296.590 | | E(HARM)=98.585 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=11.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12396.995 grad(E)=2.644 E(BOND)=285.001 E(ANGL)=223.135 | | E(DIHE)=607.461 E(IMPR)=77.513 E(VDW )=627.572 E(ELEC)=-14353.535 | | E(HARM)=122.407 E(CDIH)=1.001 E(NCS )=0.000 E(NOE )=12.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-12397.433 grad(E)=2.951 E(BOND)=287.263 E(ANGL)=223.151 | | E(DIHE)=607.249 E(IMPR)=77.546 E(VDW )=629.038 E(ELEC)=-14360.941 | | E(HARM)=125.726 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=12.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-12427.097 grad(E)=3.010 E(BOND)=293.008 E(ANGL)=215.573 | | E(DIHE)=606.249 E(IMPR)=76.588 E(VDW )=642.074 E(ELEC)=-14428.670 | | E(HARM)=153.909 E(CDIH)=0.512 E(NCS )=0.000 E(NOE )=13.662 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12427.247 grad(E)=2.809 E(BOND)=291.098 E(ANGL)=215.706 | | E(DIHE)=606.311 E(IMPR)=76.635 E(VDW )=641.157 E(ELEC)=-14424.152 | | E(HARM)=151.920 E(CDIH)=0.499 E(NCS )=0.000 E(NOE )=13.579 | | E(COUP)=0.000 E(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 =-12459.343 grad(E)=2.240 E(BOND)=289.983 E(ANGL)=209.949 | | E(DIHE)=605.075 E(IMPR)=76.318 E(VDW )=651.129 E(ELEC)=-14483.382 | | E(HARM)=176.898 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=14.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-12460.494 grad(E)=2.673 E(BOND)=293.775 E(ANGL)=210.085 | | E(DIHE)=604.808 E(IMPR)=76.323 E(VDW )=653.580 E(ELEC)=-14497.023 | | E(HARM)=183.008 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=14.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-12478.150 grad(E)=3.269 E(BOND)=300.740 E(ANGL)=212.332 | | E(DIHE)=603.460 E(IMPR)=76.164 E(VDW )=665.119 E(ELEC)=-14564.369 | | E(HARM)=212.464 E(CDIH)=1.277 E(NCS )=0.000 E(NOE )=14.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0002 ----------------------- | Etotal =-12481.799 grad(E)=2.183 E(BOND)=292.223 E(ANGL)=209.987 | | E(DIHE)=603.844 E(IMPR)=76.129 E(VDW )=661.568 E(ELEC)=-14544.528 | | E(HARM)=203.462 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=14.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-12496.646 grad(E)=1.917 E(BOND)=292.671 E(ANGL)=208.964 | | E(DIHE)=603.272 E(IMPR)=75.593 E(VDW )=667.220 E(ELEC)=-14576.400 | | E(HARM)=216.277 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=14.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12496.681 grad(E)=2.010 E(BOND)=293.250 E(ANGL)=209.020 | | E(DIHE)=603.243 E(IMPR)=75.571 E(VDW )=667.521 E(ELEC)=-14578.036 | | E(HARM)=216.955 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=14.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-12514.210 grad(E)=1.692 E(BOND)=293.517 E(ANGL)=207.239 | | E(DIHE)=602.539 E(IMPR)=74.664 E(VDW )=670.277 E(ELEC)=-14605.421 | | E(HARM)=227.156 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=14.133 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-12517.217 grad(E)=2.422 E(BOND)=298.845 E(ANGL)=207.894 | | E(DIHE)=602.122 E(IMPR)=74.197 E(VDW )=672.179 E(ELEC)=-14622.430 | | E(HARM)=233.791 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=14.042 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 406537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-12535.175 grad(E)=2.253 E(BOND)=300.818 E(ANGL)=210.437 | | E(DIHE)=600.977 E(IMPR)=73.075 E(VDW )=676.755 E(ELEC)=-14663.498 | | E(HARM)=250.362 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=13.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-12535.461 grad(E)=1.992 E(BOND)=299.011 E(ANGL)=209.659 | | E(DIHE)=601.098 E(IMPR)=73.173 E(VDW )=676.187 E(ELEC)=-14658.910 | | E(HARM)=248.431 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=13.587 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12549.338 grad(E)=1.648 E(BOND)=294.966 E(ANGL)=211.811 | | E(DIHE)=600.418 E(IMPR)=72.662 E(VDW )=678.703 E(ELEC)=-14680.056 | | E(HARM)=257.209 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=13.154 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-12549.608 grad(E)=1.877 E(BOND)=295.777 E(ANGL)=212.489 | | E(DIHE)=600.314 E(IMPR)=72.596 E(VDW )=679.149 E(ELEC)=-14683.452 | | E(HARM)=258.676 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=13.100 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-12563.019 grad(E)=1.856 E(BOND)=293.892 E(ANGL)=214.005 | | E(DIHE)=599.580 E(IMPR)=72.113 E(VDW )=680.406 E(ELEC)=-14703.314 | | E(HARM)=266.548 E(CDIH)=0.985 E(NCS )=0.000 E(NOE )=12.767 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12563.086 grad(E)=1.988 E(BOND)=294.466 E(ANGL)=214.251 | | E(DIHE)=599.526 E(IMPR)=72.086 E(VDW )=680.522 E(ELEC)=-14704.822 | | E(HARM)=267.173 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=12.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12578.018 grad(E)=1.855 E(BOND)=291.840 E(ANGL)=214.735 | | E(DIHE)=598.733 E(IMPR)=71.741 E(VDW )=682.469 E(ELEC)=-14726.312 | | E(HARM)=275.254 E(CDIH)=0.925 E(NCS )=0.000 E(NOE )=12.597 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4172 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4172 atoms have been selected out of 4172 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1624 atoms have been selected out of 4172 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.58970 -5.35395 -0.86383 velocity [A/ps] : -0.01095 0.00467 -0.00499 ang. mom. [amu A/ps] : -95729.44713-137781.60803 -13641.61580 kin. ener. [Kcal/mol] : 0.04154 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.58970 -5.35395 -0.86383 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)=-11639.809 E(kin)=1213.464 temperature=97.578 | | Etotal =-12853.272 grad(E)=1.927 E(BOND)=291.840 E(ANGL)=214.735 | | E(DIHE)=598.733 E(IMPR)=71.741 E(VDW )=682.469 E(ELEC)=-14726.312 | | E(HARM)=0.000 E(CDIH)=0.925 E(NCS )=0.000 E(NOE )=12.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 406858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10493.903 E(kin)=1105.936 temperature=88.931 | | Etotal =-11599.838 grad(E)=15.966 E(BOND)=667.147 E(ANGL)=461.233 | | E(DIHE)=598.792 E(IMPR)=78.589 E(VDW )=646.125 E(ELEC)=-14494.707 | | E(HARM)=426.763 E(CDIH)=1.272 E(NCS )=0.000 E(NOE )=14.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10918.134 E(kin)=1059.293 temperature=85.181 | | Etotal =-11977.427 grad(E)=13.240 E(BOND)=529.096 E(ANGL)=395.964 | | E(DIHE)=599.052 E(IMPR)=77.220 E(VDW )=700.357 E(ELEC)=-14613.000 | | E(HARM)=316.388 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=15.388 | | 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 50 steps ----------------------- | E(kin)+E(total)=363.054 E(kin)=128.085 temperature=10.300 | | Etotal =293.535 grad(E)=2.364 E(BOND)=69.031 E(ANGL)=58.524 | | E(DIHE)=0.787 E(IMPR)=3.740 E(VDW )=30.193 E(ELEC)=81.490 | | E(HARM)=146.835 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=1.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10669.267 E(kin)=1261.687 temperature=101.456 | | Etotal =-11930.954 grad(E)=15.160 E(BOND)=536.501 E(ANGL)=446.202 | | E(DIHE)=601.807 E(IMPR)=84.797 E(VDW )=743.555 E(ELEC)=-14754.071 | | E(HARM)=392.315 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=14.776 | | 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)=-10564.847 E(kin)=1278.218 temperature=102.785 | | Etotal =-11843.064 grad(E)=14.382 E(BOND)=560.696 E(ANGL)=429.384 | | E(DIHE)=601.252 E(IMPR)=83.643 E(VDW )=697.330 E(ELEC)=-14662.831 | | E(HARM)=428.690 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=16.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.569 E(kin)=86.000 temperature=6.916 | | Etotal =103.634 grad(E)=1.601 E(BOND)=60.774 E(ANGL)=43.963 | | E(DIHE)=1.451 E(IMPR)=4.000 E(VDW )=28.610 E(ELEC)=87.704 | | E(HARM)=16.951 E(CDIH)=0.398 E(NCS )=0.000 E(NOE )=1.486 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10741.490 E(kin)=1168.755 temperature=93.983 | | Etotal =-11910.246 grad(E)=13.811 E(BOND)=544.896 E(ANGL)=412.674 | | E(DIHE)=600.152 E(IMPR)=80.431 E(VDW )=698.844 E(ELEC)=-14637.915 | | E(HARM)=372.539 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=16.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=314.454 E(kin)=154.541 temperature=12.427 | | Etotal =230.141 grad(E)=2.098 E(BOND)=66.925 E(ANGL)=54.389 | | E(DIHE)=1.604 E(IMPR)=5.031 E(VDW )=29.451 E(ELEC)=88.244 | | E(HARM)=118.646 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=1.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 406917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10658.925 E(kin)=1309.178 temperature=105.275 | | Etotal =-11968.103 grad(E)=13.301 E(BOND)=520.733 E(ANGL)=390.606 | | E(DIHE)=600.631 E(IMPR)=80.575 E(VDW )=678.370 E(ELEC)=-14647.276 | | E(HARM)=387.615 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=18.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10671.897 E(kin)=1243.307 temperature=99.978 | | Etotal =-11915.204 grad(E)=14.016 E(BOND)=546.121 E(ANGL)=417.290 | | E(DIHE)=599.706 E(IMPR)=81.380 E(VDW )=702.006 E(ELEC)=-14663.347 | | E(HARM)=381.456 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=17.756 | | 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)=13.169 E(kin)=70.767 temperature=5.691 | | Etotal =68.183 grad(E)=1.232 E(BOND)=54.951 E(ANGL)=29.940 | | E(DIHE)=2.426 E(IMPR)=2.893 E(VDW )=21.910 E(ELEC)=37.335 | | E(HARM)=13.333 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=1.844 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10718.293 E(kin)=1193.606 temperature=95.981 | | Etotal =-11911.898 grad(E)=13.879 E(BOND)=545.305 E(ANGL)=414.212 | | E(DIHE)=600.003 E(IMPR)=80.747 E(VDW )=699.898 E(ELEC)=-14646.393 | | E(HARM)=375.511 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=16.594 | | 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 150 steps ----------------------- | E(kin)+E(total)=258.949 E(kin)=137.209 temperature=11.033 | | Etotal =192.002 grad(E)=1.857 E(BOND)=63.189 E(ANGL)=47.704 | | E(DIHE)=1.929 E(IMPR)=4.457 E(VDW )=27.211 E(ELEC)=76.156 | | E(HARM)=97.270 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=1.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 406836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10743.344 E(kin)=1195.734 temperature=96.152 | | Etotal =-11939.078 grad(E)=14.371 E(BOND)=558.557 E(ANGL)=414.034 | | E(DIHE)=600.682 E(IMPR)=75.570 E(VDW )=728.476 E(ELEC)=-14712.811 | | E(HARM)=376.295 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=17.513 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10710.173 E(kin)=1256.080 temperature=101.005 | | Etotal =-11966.252 grad(E)=13.939 E(BOND)=535.763 E(ANGL)=412.183 | | E(DIHE)=598.864 E(IMPR)=77.917 E(VDW )=698.111 E(ELEC)=-14694.014 | | E(HARM)=385.089 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=17.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.226 E(kin)=48.862 temperature=3.929 | | Etotal =46.953 grad(E)=0.630 E(BOND)=41.450 E(ANGL)=20.094 | | E(DIHE)=2.032 E(IMPR)=1.743 E(VDW )=21.378 E(ELEC)=30.609 | | E(HARM)=4.240 E(CDIH)=0.532 E(NCS )=0.000 E(NOE )=0.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10716.263 E(kin)=1209.224 temperature=97.237 | | Etotal =-11925.487 grad(E)=13.894 E(BOND)=542.919 E(ANGL)=413.705 | | E(DIHE)=599.718 E(IMPR)=80.040 E(VDW )=699.451 E(ELEC)=-14658.298 | | E(HARM)=377.906 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=16.892 | | 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 200 steps ----------------------- | E(kin)+E(total)=224.512 E(kin)=124.292 temperature=9.995 | | Etotal =169.569 grad(E)=1.639 E(BOND)=58.662 E(ANGL)=42.526 | | E(DIHE)=2.017 E(IMPR)=4.142 E(VDW )=25.888 E(ELEC)=70.776 | | E(HARM)=84.367 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=1.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.58956 -5.35372 -0.85877 velocity [A/ps] : -0.01621 -0.03141 0.03251 ang. mom. [amu A/ps] : 90979.67366 -21624.34852 -1726.27057 kin. ener. [Kcal/mol] : 0.57486 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: 4172 atoms have been selected out of 4172 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4172 atoms have been selected out of 4172 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1624 atoms have been selected out of 4172 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.58956 -5.35372 -0.85877 velocity [A/ps] : -0.00893 0.04079 0.00810 ang. mom. [amu A/ps] : -10335.06496-158658.74449 42291.14934 kin. ener. [Kcal/mol] : 0.45098 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.58956 -5.35372 -0.85877 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)=-9798.988 E(kin)=2516.385 temperature=202.349 | | Etotal =-12315.373 grad(E)=14.122 E(BOND)=558.557 E(ANGL)=414.034 | | E(DIHE)=600.682 E(IMPR)=75.570 E(VDW )=728.476 E(ELEC)=-14712.811 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=17.513 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 407276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8165.538 E(kin)=2314.782 temperature=186.138 | | Etotal =-10480.320 grad(E)=23.191 E(BOND)=1096.631 E(ANGL)=721.119 | | E(DIHE)=594.343 E(IMPR)=88.859 E(VDW )=648.022 E(ELEC)=-14429.760 | | E(HARM)=774.814 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=22.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8811.945 E(kin)=2218.864 temperature=178.425 | | Etotal =-11030.809 grad(E)=20.949 E(BOND)=900.783 E(ANGL)=644.738 | | E(DIHE)=595.428 E(IMPR)=83.339 E(VDW )=756.248 E(ELEC)=-14627.794 | | E(HARM)=590.649 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=22.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=527.750 E(kin)=154.324 temperature=12.410 | | Etotal =443.376 grad(E)=1.800 E(BOND)=93.222 E(ANGL)=72.377 | | E(DIHE)=1.942 E(IMPR)=4.588 E(VDW )=53.979 E(ELEC)=116.511 | | E(HARM)=256.457 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=2.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8241.707 E(kin)=2521.038 temperature=202.724 | | Etotal =-10762.744 grad(E)=23.106 E(BOND)=965.397 E(ANGL)=736.171 | | E(DIHE)=601.411 E(IMPR)=81.078 E(VDW )=844.891 E(ELEC)=-14696.728 | | E(HARM)=681.808 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=21.101 | | 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)=-8173.507 E(kin)=2506.416 temperature=201.548 | | Etotal =-10679.922 grad(E)=22.443 E(BOND)=989.302 E(ANGL)=702.793 | | E(DIHE)=597.278 E(IMPR)=85.311 E(VDW )=716.148 E(ELEC)=-14539.612 | | E(HARM)=740.563 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=23.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.628 E(kin)=88.953 temperature=7.153 | | Etotal =93.915 grad(E)=0.973 E(BOND)=71.670 E(ANGL)=49.605 | | E(DIHE)=1.913 E(IMPR)=4.838 E(VDW )=73.083 E(ELEC)=104.851 | | E(HARM)=24.488 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=0.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8492.726 E(kin)=2362.640 temperature=189.986 | | Etotal =-10855.366 grad(E)=21.696 E(BOND)=945.043 E(ANGL)=673.765 | | E(DIHE)=596.353 E(IMPR)=84.325 E(VDW )=736.198 E(ELEC)=-14583.703 | | E(HARM)=665.606 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=23.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=491.559 E(kin)=191.143 temperature=15.370 | | Etotal =365.351 grad(E)=1.628 E(BOND)=94.193 E(ANGL)=68.499 | | E(DIHE)=2.138 E(IMPR)=4.817 E(VDW )=67.301 E(ELEC)=119.282 | | E(HARM)=196.986 E(CDIH)=1.273 E(NCS )=0.000 E(NOE )=1.925 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 407097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8218.673 E(kin)=2470.521 temperature=198.661 | | Etotal =-10689.194 grad(E)=22.098 E(BOND)=965.657 E(ANGL)=697.801 | | E(DIHE)=604.797 E(IMPR)=81.013 E(VDW )=707.114 E(ELEC)=-14486.143 | | E(HARM)=715.079 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=21.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8248.243 E(kin)=2481.263 temperature=199.525 | | Etotal =-10729.505 grad(E)=22.206 E(BOND)=973.841 E(ANGL)=699.770 | | E(DIHE)=601.647 E(IMPR)=85.697 E(VDW )=758.358 E(ELEC)=-14557.738 | | E(HARM)=683.201 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=21.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.814 E(kin)=77.678 temperature=6.246 | | Etotal =79.054 grad(E)=0.989 E(BOND)=62.588 E(ANGL)=41.824 | | E(DIHE)=0.960 E(IMPR)=2.661 E(VDW )=44.014 E(ELEC)=59.049 | | E(HARM)=15.017 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=1.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8411.231 E(kin)=2402.181 temperature=193.166 | | Etotal =-10813.412 grad(E)=21.866 E(BOND)=954.642 E(ANGL)=682.433 | | E(DIHE)=598.117 E(IMPR)=84.782 E(VDW )=743.585 E(ELEC)=-14575.048 | | E(HARM)=671.471 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=22.556 | | 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 150 steps ----------------------- | E(kin)+E(total)=417.765 E(kin)=171.742 temperature=13.810 | | Etotal =307.557 grad(E)=1.467 E(BOND)=86.052 E(ANGL)=62.141 | | E(DIHE)=3.095 E(IMPR)=4.272 E(VDW )=61.437 E(ELEC)=103.911 | | E(HARM)=161.285 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=1.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8300.013 E(kin)=2558.247 temperature=205.716 | | Etotal =-10858.260 grad(E)=21.086 E(BOND)=927.373 E(ANGL)=628.556 | | E(DIHE)=603.816 E(IMPR)=80.354 E(VDW )=785.257 E(ELEC)=-14541.309 | | E(HARM)=634.044 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=18.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8247.362 E(kin)=2503.260 temperature=201.294 | | Etotal =-10750.623 grad(E)=22.160 E(BOND)=967.272 E(ANGL)=691.723 | | E(DIHE)=603.817 E(IMPR)=81.881 E(VDW )=724.223 E(ELEC)=-14527.871 | | E(HARM)=681.707 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=22.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.994 E(kin)=59.051 temperature=4.748 | | Etotal =65.262 grad(E)=0.678 E(BOND)=53.746 E(ANGL)=35.363 | | E(DIHE)=0.673 E(IMPR)=2.798 E(VDW )=20.654 E(ELEC)=36.634 | | E(HARM)=28.547 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=2.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8370.264 E(kin)=2427.451 temperature=195.198 | | Etotal =-10797.715 grad(E)=21.940 E(BOND)=957.799 E(ANGL)=684.756 | | E(DIHE)=599.542 E(IMPR)=84.057 E(VDW )=738.744 E(ELEC)=-14563.254 | | E(HARM)=674.030 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=22.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=368.973 E(kin)=157.826 temperature=12.691 | | Etotal =269.717 grad(E)=1.321 E(BOND)=79.409 E(ANGL)=56.788 | | E(DIHE)=3.659 E(IMPR)=4.150 E(VDW )=54.844 E(ELEC)=94.080 | | E(HARM)=140.474 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=1.975 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.58565 -5.35366 -0.86029 velocity [A/ps] : 0.00875 0.02111 0.05946 ang. mom. [amu A/ps] : -96664.49459 -21258.76234 -92751.00478 kin. ener. [Kcal/mol] : 1.01137 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: 4172 atoms have been selected out of 4172 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4172 atoms have been selected out of 4172 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1624 atoms have been selected out of 4172 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.58565 -5.35366 -0.86029 velocity [A/ps] : 0.00075 -0.00248 -0.01350 ang. mom. [amu A/ps] : -29959.15786-181103.60630 -95243.25089 kin. ener. [Kcal/mol] : 0.04709 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.58565 -5.35366 -0.86029 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)=-7690.129 E(kin)=3802.174 temperature=305.743 | | Etotal =-11492.303 grad(E)=20.637 E(BOND)=927.373 E(ANGL)=628.556 | | E(DIHE)=603.816 E(IMPR)=80.354 E(VDW )=785.257 E(ELEC)=-14541.309 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=18.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5625.815 E(kin)=3595.324 temperature=289.110 | | Etotal =-9221.139 grad(E)=28.476 E(BOND)=1480.351 E(ANGL)=1021.482 | | E(DIHE)=617.141 E(IMPR)=97.491 E(VDW )=631.804 E(ELEC)=-14161.960 | | E(HARM)=1061.071 E(CDIH)=6.420 E(NCS )=0.000 E(NOE )=25.061 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6487.182 E(kin)=3391.395 temperature=272.711 | | Etotal =-9878.578 grad(E)=26.737 E(BOND)=1287.991 E(ANGL)=934.349 | | E(DIHE)=607.917 E(IMPR)=87.565 E(VDW )=754.819 E(ELEC)=-14406.760 | | E(HARM)=819.840 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=29.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=684.159 E(kin)=177.737 temperature=14.292 | | Etotal =598.078 grad(E)=1.756 E(BOND)=108.665 E(ANGL)=103.912 | | E(DIHE)=3.315 E(IMPR)=11.108 E(VDW )=81.264 E(ELEC)=158.896 | | E(HARM)=354.915 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=4.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5650.671 E(kin)=3730.802 temperature=300.004 | | Etotal =-9381.473 grad(E)=29.103 E(BOND)=1405.822 E(ANGL)=1057.268 | | E(DIHE)=617.273 E(IMPR)=92.600 E(VDW )=856.920 E(ELEC)=-14381.679 | | E(HARM)=939.231 E(CDIH)=7.222 E(NCS )=0.000 E(NOE )=23.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5603.163 E(kin)=3739.793 temperature=300.727 | | Etotal =-9342.955 grad(E)=28.440 E(BOND)=1412.343 E(ANGL)=1007.485 | | E(DIHE)=613.638 E(IMPR)=96.559 E(VDW )=741.947 E(ELEC)=-14233.776 | | E(HARM)=985.429 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=27.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.051 E(kin)=81.124 temperature=6.523 | | Etotal =85.360 grad(E)=0.898 E(BOND)=60.215 E(ANGL)=54.739 | | E(DIHE)=3.071 E(IMPR)=3.994 E(VDW )=62.203 E(ELEC)=77.430 | | E(HARM)=24.501 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=5.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6045.173 E(kin)=3565.594 temperature=286.719 | | Etotal =-9610.767 grad(E)=27.589 E(BOND)=1350.167 E(ANGL)=970.917 | | E(DIHE)=610.777 E(IMPR)=92.062 E(VDW )=748.383 E(ELEC)=-14320.268 | | E(HARM)=902.635 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=28.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=655.552 E(kin)=222.331 temperature=17.878 | | Etotal =504.197 grad(E)=1.634 E(BOND)=107.623 E(ANGL)=90.742 | | E(DIHE)=4.289 E(IMPR)=9.481 E(VDW )=72.649 E(ELEC)=151.995 | | E(HARM)=264.834 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=5.264 | | 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 407909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5679.291 E(kin)=3698.624 temperature=297.416 | | Etotal =-9377.914 grad(E)=28.109 E(BOND)=1353.184 E(ANGL)=1030.089 | | E(DIHE)=617.178 E(IMPR)=95.743 E(VDW )=728.329 E(ELEC)=-14205.699 | | E(HARM)=960.831 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=38.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5695.094 E(kin)=3733.136 temperature=300.192 | | Etotal =-9428.229 grad(E)=28.196 E(BOND)=1399.049 E(ANGL)=997.304 | | E(DIHE)=616.461 E(IMPR)=90.176 E(VDW )=802.068 E(ELEC)=-14300.530 | | E(HARM)=935.065 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=25.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.114 E(kin)=62.329 temperature=5.012 | | Etotal =62.221 grad(E)=0.654 E(BOND)=50.246 E(ANGL)=46.656 | | E(DIHE)=2.820 E(IMPR)=4.891 E(VDW )=46.596 E(ELEC)=39.276 | | E(HARM)=13.658 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=5.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5928.480 E(kin)=3621.441 temperature=291.210 | | Etotal =-9549.921 grad(E)=27.791 E(BOND)=1366.461 E(ANGL)=979.713 | | E(DIHE)=612.672 E(IMPR)=91.433 E(VDW )=766.278 E(ELEC)=-14313.689 | | E(HARM)=913.445 E(CDIH)=6.015 E(NCS )=0.000 E(NOE )=27.752 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=560.240 E(kin)=201.213 temperature=16.180 | | Etotal =422.103 grad(E)=1.416 E(BOND)=95.365 E(ANGL)=79.811 | | E(DIHE)=4.700 E(IMPR)=8.288 E(VDW )=69.877 E(ELEC)=126.501 | | E(HARM)=216.919 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=5.358 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 407425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5733.449 E(kin)=3819.171 temperature=307.110 | | Etotal =-9552.620 grad(E)=27.113 E(BOND)=1335.914 E(ANGL)=950.590 | | E(DIHE)=625.738 E(IMPR)=94.091 E(VDW )=782.094 E(ELEC)=-14274.598 | | E(HARM)=905.612 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=22.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5718.859 E(kin)=3742.821 temperature=300.970 | | Etotal =-9461.680 grad(E)=28.109 E(BOND)=1382.557 E(ANGL)=998.707 | | E(DIHE)=621.152 E(IMPR)=93.674 E(VDW )=722.379 E(ELEC)=-14265.134 | | E(HARM)=950.219 E(CDIH)=6.350 E(NCS )=0.000 E(NOE )=28.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.602 E(kin)=51.952 temperature=4.178 | | Etotal =54.660 grad(E)=0.586 E(BOND)=49.742 E(ANGL)=36.397 | | E(DIHE)=2.539 E(IMPR)=2.265 E(VDW )=27.103 E(ELEC)=39.834 | | E(HARM)=18.837 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=5.373 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5876.074 E(kin)=3651.786 temperature=293.650 | | Etotal =-9527.861 grad(E)=27.871 E(BOND)=1370.485 E(ANGL)=984.461 | | E(DIHE)=614.792 E(IMPR)=91.993 E(VDW )=755.303 E(ELEC)=-14301.550 | | E(HARM)=922.638 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=27.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=493.806 E(kin)=183.854 temperature=14.784 | | Etotal =368.558 grad(E)=1.268 E(BOND)=86.533 E(ANGL)=71.946 | | E(DIHE)=5.627 E(IMPR)=7.331 E(VDW )=64.862 E(ELEC)=113.316 | | E(HARM)=188.767 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=5.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.58582 -5.35491 -0.85677 velocity [A/ps] : -0.03198 -0.00654 -0.04451 ang. mom. [amu A/ps] : -3205.27703 -19096.14574 9315.52203 kin. ener. [Kcal/mol] : 0.75959 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: 4172 atoms have been selected out of 4172 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4172 atoms have been selected out of 4172 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1624 atoms have been selected out of 4172 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.58582 -5.35491 -0.85677 velocity [A/ps] : -0.01727 0.01552 0.03998 ang. mom. [amu A/ps] : -19316.80139-113229.66911 179645.49109 kin. ener. [Kcal/mol] : 0.53293 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.58582 -5.35491 -0.85677 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)=-5387.768 E(kin)=5070.464 temperature=407.730 | | Etotal =-10458.232 grad(E)=26.677 E(BOND)=1335.914 E(ANGL)=950.590 | | E(DIHE)=625.738 E(IMPR)=94.091 E(VDW )=782.094 E(ELEC)=-14274.598 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=22.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3088.501 E(kin)=4880.615 temperature=392.464 | | Etotal =-7969.117 grad(E)=33.508 E(BOND)=1843.148 E(ANGL)=1288.641 | | E(DIHE)=619.562 E(IMPR)=109.291 E(VDW )=604.734 E(ELEC)=-13831.820 | | E(HARM)=1337.044 E(CDIH)=11.006 E(NCS )=0.000 E(NOE )=49.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4076.968 E(kin)=4596.517 temperature=369.618 | | Etotal =-8673.485 grad(E)=31.857 E(BOND)=1696.998 E(ANGL)=1202.139 | | E(DIHE)=622.490 E(IMPR)=104.096 E(VDW )=718.577 E(ELEC)=-14070.337 | | E(HARM)=1010.846 E(CDIH)=6.871 E(NCS )=0.000 E(NOE )=34.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=773.484 E(kin)=194.048 temperature=15.604 | | Etotal =691.578 grad(E)=1.705 E(BOND)=124.262 E(ANGL)=92.963 | | E(DIHE)=4.144 E(IMPR)=5.011 E(VDW )=95.004 E(ELEC)=158.494 | | E(HARM)=448.770 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=6.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 408012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3095.690 E(kin)=4945.849 temperature=397.709 | | Etotal =-8041.539 grad(E)=34.244 E(BOND)=1848.418 E(ANGL)=1384.495 | | E(DIHE)=616.498 E(IMPR)=112.861 E(VDW )=876.292 E(ELEC)=-14134.787 | | E(HARM)=1209.990 E(CDIH)=7.779 E(NCS )=0.000 E(NOE )=36.916 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3072.641 E(kin)=4979.026 temperature=400.377 | | Etotal =-8051.667 grad(E)=33.591 E(BOND)=1857.296 E(ANGL)=1321.504 | | E(DIHE)=613.794 E(IMPR)=108.198 E(VDW )=725.531 E(ELEC)=-13935.647 | | E(HARM)=1218.260 E(CDIH)=7.552 E(NCS )=0.000 E(NOE )=31.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.375 E(kin)=77.822 temperature=6.258 | | Etotal =78.499 grad(E)=0.731 E(BOND)=54.387 E(ANGL)=54.103 | | E(DIHE)=2.799 E(IMPR)=5.668 E(VDW )=84.344 E(ELEC)=89.497 | | E(HARM)=46.292 E(CDIH)=2.323 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)=-3574.805 E(kin)=4787.771 temperature=384.998 | | Etotal =-8362.576 grad(E)=32.724 E(BOND)=1777.147 E(ANGL)=1261.821 | | E(DIHE)=618.142 E(IMPR)=106.147 E(VDW )=722.054 E(ELEC)=-14002.992 | | E(HARM)=1114.553 E(CDIH)=7.212 E(NCS )=0.000 E(NOE )=33.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=742.614 E(kin)=241.731 temperature=19.438 | | Etotal =582.139 grad(E)=1.573 E(BOND)=124.994 E(ANGL)=96.678 | | E(DIHE)=5.604 E(IMPR)=5.729 E(VDW )=89.899 E(ELEC)=145.260 | | E(HARM)=335.446 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=6.858 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 408240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3176.479 E(kin)=4932.434 temperature=396.631 | | Etotal =-8108.913 grad(E)=33.474 E(BOND)=1853.779 E(ANGL)=1302.440 | | E(DIHE)=620.824 E(IMPR)=93.237 E(VDW )=710.109 E(ELEC)=-13947.681 | | E(HARM)=1221.810 E(CDIH)=12.224 E(NCS )=0.000 E(NOE )=24.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3183.188 E(kin)=4986.018 temperature=400.939 | | Etotal =-8169.206 grad(E)=33.332 E(BOND)=1829.316 E(ANGL)=1294.855 | | E(DIHE)=613.861 E(IMPR)=101.117 E(VDW )=761.932 E(ELEC)=-14009.444 | | E(HARM)=1199.732 E(CDIH)=7.907 E(NCS )=0.000 E(NOE )=31.518 | | 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)=44.253 E(kin)=80.570 temperature=6.479 | | Etotal =82.267 grad(E)=0.703 E(BOND)=53.178 E(ANGL)=48.275 | | E(DIHE)=4.408 E(IMPR)=5.689 E(VDW )=54.158 E(ELEC)=73.976 | | E(HARM)=19.667 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=3.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3444.266 E(kin)=4853.853 temperature=390.312 | | Etotal =-8298.119 grad(E)=32.927 E(BOND)=1794.536 E(ANGL)=1272.833 | | E(DIHE)=616.715 E(IMPR)=104.470 E(VDW )=735.347 E(ELEC)=-14005.143 | | E(HARM)=1142.946 E(CDIH)=7.443 E(NCS )=0.000 E(NOE )=32.732 | | 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 150 steps ----------------------- | E(kin)+E(total)=634.338 E(kin)=223.279 temperature=17.954 | | Etotal =486.301 grad(E)=1.377 E(BOND)=109.376 E(ANGL)=85.149 | | E(DIHE)=5.612 E(IMPR)=6.188 E(VDW )=81.969 E(ELEC)=126.096 | | E(HARM)=277.051 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=6.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3178.550 E(kin)=5119.917 temperature=411.706 | | Etotal =-8298.467 grad(E)=32.491 E(BOND)=1766.130 E(ANGL)=1227.344 | | E(DIHE)=625.485 E(IMPR)=99.242 E(VDW )=755.821 E(ELEC)=-13946.216 | | E(HARM)=1140.737 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=26.914 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3138.864 E(kin)=4979.201 temperature=400.391 | | Etotal =-8118.065 grad(E)=33.363 E(BOND)=1828.860 E(ANGL)=1294.759 | | E(DIHE)=621.900 E(IMPR)=97.526 E(VDW )=700.573 E(ELEC)=-13905.205 | | E(HARM)=1202.847 E(CDIH)=8.197 E(NCS )=0.000 E(NOE )=32.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.826 E(kin)=77.852 temperature=6.260 | | Etotal =81.871 grad(E)=0.699 E(BOND)=58.594 E(ANGL)=44.081 | | E(DIHE)=5.727 E(IMPR)=3.527 E(VDW )=22.812 E(ELEC)=38.854 | | E(HARM)=34.765 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=3.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3367.916 E(kin)=4885.190 temperature=392.832 | | Etotal =-8253.106 grad(E)=33.036 E(BOND)=1803.117 E(ANGL)=1278.314 | | E(DIHE)=618.012 E(IMPR)=102.734 E(VDW )=726.654 E(ELEC)=-13980.158 | | E(HARM)=1157.921 E(CDIH)=7.632 E(NCS )=0.000 E(NOE )=32.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=565.205 E(kin)=204.576 temperature=16.450 | | Etotal =430.257 grad(E)=1.257 E(BOND)=100.257 E(ANGL)=77.548 | | E(DIHE)=6.071 E(IMPR)=6.393 E(VDW )=73.458 E(ELEC)=119.060 | | E(HARM)=241.956 E(CDIH)=2.928 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.58674 -5.35414 -0.84939 velocity [A/ps] : 0.02518 0.03439 -0.07033 ang. mom. [amu A/ps] : -83307.61206 -22541.29326 -54019.91319 kin. ener. [Kcal/mol] : 1.68593 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: 4172 atoms have been selected out of 4172 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4172 atoms have been selected out of 4172 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1624 atoms have been selected out of 4172 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.58674 -5.35414 -0.84939 velocity [A/ps] : -0.00298 0.04470 -0.01875 ang. mom. [amu A/ps] : -92314.08342 32696.27757 116835.13521 kin. ener. [Kcal/mol] : 0.58804 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.58674 -5.35414 -0.84939 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)=-3312.876 E(kin)=6126.327 temperature=492.635 | | Etotal =-9439.203 grad(E)=31.955 E(BOND)=1766.130 E(ANGL)=1227.344 | | E(DIHE)=625.485 E(IMPR)=99.242 E(VDW )=755.821 E(ELEC)=-13946.216 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=26.914 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 407393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-420.638 E(kin)=6136.517 temperature=493.454 | | Etotal =-6557.155 grad(E)=38.655 E(BOND)=2311.253 E(ANGL)=1618.683 | | E(DIHE)=633.647 E(IMPR)=106.127 E(VDW )=546.585 E(ELEC)=-13504.512 | | E(HARM)=1689.304 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=34.696 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1693.392 E(kin)=5746.824 temperature=462.118 | | Etotal =-7440.216 grad(E)=36.319 E(BOND)=2090.233 E(ANGL)=1489.108 | | E(DIHE)=625.945 E(IMPR)=101.751 E(VDW )=713.344 E(ELEC)=-13767.526 | | E(HARM)=1261.486 E(CDIH)=9.727 E(NCS )=0.000 E(NOE )=35.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=972.717 E(kin)=230.585 temperature=18.542 | | Etotal =883.825 grad(E)=1.775 E(BOND)=143.004 E(ANGL)=114.740 | | E(DIHE)=3.482 E(IMPR)=4.552 E(VDW )=104.303 E(ELEC)=184.935 | | E(HARM)=581.815 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=4.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-524.753 E(kin)=6140.373 temperature=493.764 | | Etotal =-6665.126 grad(E)=39.264 E(BOND)=2347.555 E(ANGL)=1687.355 | | E(DIHE)=632.132 E(IMPR)=113.644 E(VDW )=771.483 E(ELEC)=-13729.419 | | E(HARM)=1470.602 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=36.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-465.083 E(kin)=6235.795 temperature=501.437 | | Etotal =-6700.878 grad(E)=38.332 E(BOND)=2287.282 E(ANGL)=1615.522 | | E(DIHE)=633.657 E(IMPR)=109.328 E(VDW )=638.058 E(ELEC)=-13529.581 | | E(HARM)=1497.150 E(CDIH)=9.707 E(NCS )=0.000 E(NOE )=37.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.520 E(kin)=83.462 temperature=6.711 | | Etotal =98.926 grad(E)=0.746 E(BOND)=74.709 E(ANGL)=62.796 | | E(DIHE)=1.430 E(IMPR)=6.332 E(VDW )=70.709 E(ELEC)=93.218 | | E(HARM)=62.927 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=1.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1079.238 E(kin)=5991.309 temperature=481.778 | | Etotal =-7070.547 grad(E)=37.325 E(BOND)=2188.757 E(ANGL)=1552.315 | | E(DIHE)=629.801 E(IMPR)=105.539 E(VDW )=675.701 E(ELEC)=-13648.554 | | E(HARM)=1379.318 E(CDIH)=9.717 E(NCS )=0.000 E(NOE )=36.858 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=922.939 E(kin)=299.735 temperature=24.102 | | Etotal =729.466 grad(E)=1.693 E(BOND)=150.741 E(ANGL)=112.024 | | E(DIHE)=4.686 E(IMPR)=6.690 E(VDW )=96.728 E(ELEC)=188.679 | | E(HARM)=430.254 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=3.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 408823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-523.190 E(kin)=6232.626 temperature=501.182 | | Etotal =-6755.816 grad(E)=37.705 E(BOND)=2185.870 E(ANGL)=1606.285 | | E(DIHE)=632.799 E(IMPR)=109.351 E(VDW )=706.191 E(ELEC)=-13519.720 | | E(HARM)=1488.769 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=28.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-585.105 E(kin)=6217.947 temperature=500.002 | | Etotal =-6803.052 grad(E)=38.070 E(BOND)=2252.609 E(ANGL)=1616.836 | | E(DIHE)=622.346 E(IMPR)=113.592 E(VDW )=764.088 E(ELEC)=-13667.733 | | E(HARM)=1452.663 E(CDIH)=8.726 E(NCS )=0.000 E(NOE )=33.821 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.901 E(kin)=80.515 temperature=6.474 | | Etotal =84.954 grad(E)=0.658 E(BOND)=51.517 E(ANGL)=52.174 | | E(DIHE)=6.326 E(IMPR)=1.724 E(VDW )=56.303 E(ELEC)=87.186 | | E(HARM)=18.165 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=2.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-914.527 E(kin)=6066.855 temperature=487.852 | | Etotal =-6981.382 grad(E)=37.574 E(BOND)=2210.041 E(ANGL)=1573.822 | | E(DIHE)=627.316 E(IMPR)=108.223 E(VDW )=705.163 E(ELEC)=-13654.947 | | E(HARM)=1403.766 E(CDIH)=9.387 E(NCS )=0.000 E(NOE )=35.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=788.999 E(kin)=271.052 temperature=21.796 | | Etotal =610.781 grad(E)=1.476 E(BOND)=130.151 E(ANGL)=100.989 | | E(DIHE)=6.350 E(IMPR)=6.726 E(VDW )=95.028 E(ELEC)=162.323 | | E(HARM)=353.154 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=3.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 408048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-614.250 E(kin)=6324.238 temperature=508.549 | | Etotal =-6938.488 grad(E)=36.768 E(BOND)=2167.123 E(ANGL)=1563.218 | | E(DIHE)=624.686 E(IMPR)=104.259 E(VDW )=697.417 E(ELEC)=-13561.608 | | E(HARM)=1409.955 E(CDIH)=14.326 E(NCS )=0.000 E(NOE )=42.137 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-558.876 E(kin)=6234.853 temperature=501.362 | | Etotal =-6793.730 grad(E)=38.016 E(BOND)=2247.016 E(ANGL)=1608.031 | | E(DIHE)=624.644 E(IMPR)=107.587 E(VDW )=672.041 E(ELEC)=-13591.700 | | E(HARM)=1485.099 E(CDIH)=10.748 E(NCS )=0.000 E(NOE )=42.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.441 E(kin)=65.702 temperature=5.283 | | Etotal =82.898 grad(E)=0.581 E(BOND)=62.082 E(ANGL)=44.941 | | E(DIHE)=3.237 E(IMPR)=3.049 E(VDW )=20.740 E(ELEC)=45.385 | | E(HARM)=42.602 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=5.384 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-825.614 E(kin)=6108.855 temperature=491.230 | | Etotal =-6934.469 grad(E)=37.684 E(BOND)=2219.285 E(ANGL)=1582.374 | | E(DIHE)=626.648 E(IMPR)=108.064 E(VDW )=696.883 E(ELEC)=-13639.135 | | E(HARM)=1424.099 E(CDIH)=9.727 E(NCS )=0.000 E(NOE )=37.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=700.887 E(kin)=247.937 temperature=19.937 | | Etotal =536.760 grad(E)=1.325 E(BOND)=118.002 E(ANGL)=91.506 | | E(DIHE)=5.848 E(IMPR)=6.027 E(VDW )=84.178 E(ELEC)=145.005 | | E(HARM)=308.598 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=5.148 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : -0.04261 0.03790 0.00574 ang. mom. [amu A/ps] : 52469.80184 6692.91580-151305.50891 kin. ener. [Kcal/mol] : 0.81895 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: 4172 atoms have been selected out of 4172 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4172 atoms have been selected out of 4172 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4172 SELRPN: 0 atoms have been selected out of 4172 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : 0.00391 -0.02334 -0.02544 ang. mom. [amu A/ps] : 46100.38729 144031.91041 105020.92500 kin. ener. [Kcal/mol] : 0.30089 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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 10539 exclusions, 3543 interactions(1-4) and 6996 GB exclusions NBONDS: found 407621 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)=-843.681 E(kin)=6255.389 temperature=503.013 | | Etotal =-7099.071 grad(E)=36.346 E(BOND)=2167.123 E(ANGL)=1563.218 | | E(DIHE)=1874.058 E(IMPR)=104.259 E(VDW )=697.417 E(ELEC)=-13561.608 | | E(HARM)=0.000 E(CDIH)=14.326 E(NCS )=0.000 E(NOE )=42.137 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 407326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-708.298 E(kin)=6297.809 temperature=506.424 | | Etotal =-7006.107 grad(E)=36.923 E(BOND)=2114.364 E(ANGL)=1686.633 | | E(DIHE)=1558.090 E(IMPR)=115.311 E(VDW )=502.049 E(ELEC)=-13057.025 | | E(HARM)=0.000 E(CDIH)=9.237 E(NCS )=0.000 E(NOE )=65.234 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-715.022 E(kin)=6203.213 temperature=498.817 | | Etotal =-6918.234 grad(E)=36.837 E(BOND)=2154.533 E(ANGL)=1727.069 | | E(DIHE)=1674.851 E(IMPR)=118.179 E(VDW )=669.329 E(ELEC)=-13325.204 | | E(HARM)=0.000 E(CDIH)=13.632 E(NCS )=0.000 E(NOE )=49.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.459 E(kin)=74.134 temperature=5.961 | | Etotal =104.186 grad(E)=0.472 E(BOND)=34.166 E(ANGL)=69.015 | | E(DIHE)=79.316 E(IMPR)=5.780 E(VDW )=85.860 E(ELEC)=156.528 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=7.695 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 406805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-951.205 E(kin)=6166.069 temperature=495.830 | | Etotal =-7117.274 grad(E)=37.038 E(BOND)=2116.762 E(ANGL)=1839.147 | | E(DIHE)=1481.362 E(IMPR)=132.012 E(VDW )=374.708 E(ELEC)=-13140.884 | | E(HARM)=0.000 E(CDIH)=17.445 E(NCS )=0.000 E(NOE )=62.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-875.760 E(kin)=6246.354 temperature=502.286 | | Etotal =-7122.113 grad(E)=36.544 E(BOND)=2105.357 E(ANGL)=1776.547 | | E(DIHE)=1499.743 E(IMPR)=126.472 E(VDW )=367.704 E(ELEC)=-13073.449 | | E(HARM)=0.000 E(CDIH)=12.368 E(NCS )=0.000 E(NOE )=63.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.115 E(kin)=58.017 temperature=4.665 | | Etotal =74.806 grad(E)=0.543 E(BOND)=39.093 E(ANGL)=51.766 | | E(DIHE)=30.381 E(IMPR)=4.905 E(VDW )=59.753 E(ELEC)=44.501 | | E(HARM)=0.000 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=12.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-795.391 E(kin)=6224.783 temperature=500.552 | | Etotal =-7020.174 grad(E)=36.690 E(BOND)=2129.945 E(ANGL)=1751.808 | | E(DIHE)=1587.297 E(IMPR)=122.326 E(VDW )=518.517 E(ELEC)=-13199.327 | | E(HARM)=0.000 E(CDIH)=13.000 E(NCS )=0.000 E(NOE )=56.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.955 E(kin)=69.973 temperature=5.627 | | Etotal =136.444 grad(E)=0.530 E(BOND)=44.185 E(ANGL)=65.828 | | E(DIHE)=106.173 E(IMPR)=6.777 E(VDW )=167.975 E(ELEC)=170.545 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=12.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 409439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1134.753 E(kin)=6227.144 temperature=500.742 | | Etotal =-7361.897 grad(E)=36.891 E(BOND)=1997.285 E(ANGL)=1895.807 | | E(DIHE)=1414.061 E(IMPR)=134.268 E(VDW )=491.123 E(ELEC)=-13391.245 | | E(HARM)=0.000 E(CDIH)=27.902 E(NCS )=0.000 E(NOE )=68.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1064.723 E(kin)=6242.328 temperature=501.963 | | Etotal =-7307.052 grad(E)=36.261 E(BOND)=2085.373 E(ANGL)=1800.853 | | E(DIHE)=1451.522 E(IMPR)=130.105 E(VDW )=407.010 E(ELEC)=-13264.299 | | E(HARM)=0.000 E(CDIH)=13.447 E(NCS )=0.000 E(NOE )=68.936 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.451 E(kin)=55.488 temperature=4.462 | | Etotal =83.205 grad(E)=0.622 E(BOND)=40.981 E(ANGL)=53.349 | | E(DIHE)=29.182 E(IMPR)=3.000 E(VDW )=33.794 E(ELEC)=79.436 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=5.569 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-885.168 E(kin)=6230.632 temperature=501.022 | | Etotal =-7115.800 grad(E)=36.547 E(BOND)=2115.088 E(ANGL)=1768.156 | | E(DIHE)=1542.039 E(IMPR)=124.919 E(VDW )=481.348 E(ELEC)=-13220.984 | | E(HARM)=0.000 E(CDIH)=13.149 E(NCS )=0.000 E(NOE )=60.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.880 E(kin)=66.022 temperature=5.309 | | Etotal =181.680 grad(E)=0.598 E(BOND)=47.988 E(ANGL)=66.122 | | E(DIHE)=109.067 E(IMPR)=6.861 E(VDW )=148.169 E(ELEC)=149.773 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=12.262 | | 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 411193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 412224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 414094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 415103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1468.874 E(kin)=6256.413 temperature=503.095 | | Etotal =-7725.288 grad(E)=36.116 E(BOND)=1992.422 E(ANGL)=1826.675 | | E(DIHE)=1416.559 E(IMPR)=149.358 E(VDW )=568.405 E(ELEC)=-13772.660 | | E(HARM)=0.000 E(CDIH)=16.069 E(NCS )=0.000 E(NOE )=77.884 | | 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)=-1328.798 E(kin)=6260.550 temperature=503.428 | | Etotal =-7589.348 grad(E)=35.930 E(BOND)=2065.070 E(ANGL)=1785.257 | | E(DIHE)=1417.031 E(IMPR)=148.099 E(VDW )=563.585 E(ELEC)=-13647.013 | | E(HARM)=0.000 E(CDIH)=13.363 E(NCS )=0.000 E(NOE )=65.260 | | 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)=87.190 E(kin)=57.376 temperature=4.614 | | Etotal =99.801 grad(E)=0.610 E(BOND)=54.212 E(ANGL)=51.679 | | E(DIHE)=8.819 E(IMPR)=6.126 E(VDW )=42.080 E(ELEC)=99.303 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=5.711 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-996.076 E(kin)=6238.111 temperature=501.624 | | Etotal =-7234.187 grad(E)=36.393 E(BOND)=2102.583 E(ANGL)=1772.431 | | E(DIHE)=1510.787 E(IMPR)=130.714 E(VDW )=501.907 E(ELEC)=-13327.491 | | E(HARM)=0.000 E(CDIH)=13.202 E(NCS )=0.000 E(NOE )=61.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=241.776 E(kin)=65.268 temperature=5.248 | | Etotal =263.234 grad(E)=0.657 E(BOND)=54.138 E(ANGL)=63.258 | | E(DIHE)=108.955 E(IMPR)=12.059 E(VDW )=134.820 E(ELEC)=230.913 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=11.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 416589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 418713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 419887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1541.214 E(kin)=6277.632 temperature=504.802 | | Etotal =-7818.846 grad(E)=35.459 E(BOND)=1965.824 E(ANGL)=1766.269 | | E(DIHE)=1415.620 E(IMPR)=142.370 E(VDW )=565.820 E(ELEC)=-13774.374 | | E(HARM)=0.000 E(CDIH)=13.748 E(NCS )=0.000 E(NOE )=85.878 | | 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)=-1514.425 E(kin)=6225.331 temperature=500.596 | | Etotal =-7739.756 grad(E)=35.674 E(BOND)=2034.359 E(ANGL)=1773.405 | | E(DIHE)=1419.888 E(IMPR)=138.940 E(VDW )=642.181 E(ELEC)=-13838.058 | | E(HARM)=0.000 E(CDIH)=15.914 E(NCS )=0.000 E(NOE )=73.614 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.347 E(kin)=54.484 temperature=4.381 | | Etotal =59.926 grad(E)=0.484 E(BOND)=42.991 E(ANGL)=45.601 | | E(DIHE)=6.518 E(IMPR)=9.063 E(VDW )=38.760 E(ELEC)=53.307 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=12.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1099.746 E(kin)=6235.555 temperature=501.418 | | Etotal =-7335.301 grad(E)=36.249 E(BOND)=2088.939 E(ANGL)=1772.626 | | E(DIHE)=1492.607 E(IMPR)=132.359 E(VDW )=529.962 E(ELEC)=-13429.605 | | E(HARM)=0.000 E(CDIH)=13.745 E(NCS )=0.000 E(NOE )=64.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=299.772 E(kin)=63.465 temperature=5.103 | | Etotal =311.525 grad(E)=0.689 E(BOND)=58.814 E(ANGL)=60.144 | | E(DIHE)=104.055 E(IMPR)=11.983 E(VDW )=134.126 E(ELEC)=291.433 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=12.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 421459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 422678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 425267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 426423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1659.316 E(kin)=6221.153 temperature=500.260 | | Etotal =-7880.469 grad(E)=35.156 E(BOND)=2043.823 E(ANGL)=1765.417 | | E(DIHE)=1387.556 E(IMPR)=139.152 E(VDW )=488.793 E(ELEC)=-13795.517 | | E(HARM)=0.000 E(CDIH)=22.992 E(NCS )=0.000 E(NOE )=67.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1595.230 E(kin)=6231.102 temperature=501.060 | | Etotal =-7826.332 grad(E)=35.573 E(BOND)=2016.575 E(ANGL)=1750.934 | | E(DIHE)=1414.919 E(IMPR)=141.358 E(VDW )=502.760 E(ELEC)=-13729.586 | | E(HARM)=0.000 E(CDIH)=14.649 E(NCS )=0.000 E(NOE )=62.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.475 E(kin)=39.737 temperature=3.195 | | Etotal =50.983 grad(E)=0.378 E(BOND)=40.881 E(ANGL)=36.467 | | E(DIHE)=12.726 E(IMPR)=3.380 E(VDW )=26.018 E(ELEC)=25.022 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=8.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1182.326 E(kin)=6234.813 temperature=501.358 | | Etotal =-7417.139 grad(E)=36.137 E(BOND)=2076.878 E(ANGL)=1769.011 | | E(DIHE)=1479.659 E(IMPR)=133.859 E(VDW )=525.428 E(ELEC)=-13479.601 | | E(HARM)=0.000 E(CDIH)=13.895 E(NCS )=0.000 E(NOE )=63.732 | | 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 300 steps ----------------------- | E(kin)+E(total)=330.332 E(kin)=60.187 temperature=4.840 | | Etotal =338.813 grad(E)=0.695 E(BOND)=62.357 E(ANGL)=57.458 | | E(DIHE)=99.439 E(IMPR)=11.525 E(VDW )=123.317 E(ELEC)=288.757 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=11.869 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 428093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 432737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1664.038 E(kin)=6273.238 temperature=504.448 | | Etotal =-7937.276 grad(E)=34.634 E(BOND)=1981.372 E(ANGL)=1784.664 | | E(DIHE)=1402.878 E(IMPR)=145.931 E(VDW )=498.245 E(ELEC)=-13844.047 | | E(HARM)=0.000 E(CDIH)=15.689 E(NCS )=0.000 E(NOE )=77.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1680.333 E(kin)=6218.316 temperature=500.032 | | Etotal =-7898.649 grad(E)=35.472 E(BOND)=2005.825 E(ANGL)=1817.116 | | E(DIHE)=1398.343 E(IMPR)=144.905 E(VDW )=470.406 E(ELEC)=-13820.974 | | E(HARM)=0.000 E(CDIH)=13.195 E(NCS )=0.000 E(NOE )=72.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.269 E(kin)=59.635 temperature=4.795 | | Etotal =66.864 grad(E)=0.679 E(BOND)=37.411 E(ANGL)=40.328 | | E(DIHE)=11.421 E(IMPR)=3.849 E(VDW )=32.860 E(ELEC)=39.893 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=4.263 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1253.470 E(kin)=6232.456 temperature=501.169 | | Etotal =-7485.926 grad(E)=36.042 E(BOND)=2066.728 E(ANGL)=1775.883 | | E(DIHE)=1468.042 E(IMPR)=135.437 E(VDW )=517.568 E(ELEC)=-13528.369 | | E(HARM)=0.000 E(CDIH)=13.795 E(NCS )=0.000 E(NOE )=64.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=352.085 E(kin)=60.385 temperature=4.856 | | Etotal =356.965 grad(E)=0.731 E(BOND)=64.429 E(ANGL)=57.840 | | E(DIHE)=96.456 E(IMPR)=11.441 E(VDW )=116.446 E(ELEC)=293.200 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=11.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 434604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1741.140 E(kin)=6221.590 temperature=500.295 | | Etotal =-7962.730 grad(E)=34.951 E(BOND)=2014.214 E(ANGL)=1774.486 | | E(DIHE)=1436.105 E(IMPR)=155.541 E(VDW )=537.281 E(ELEC)=-13961.945 | | E(HARM)=0.000 E(CDIH)=17.835 E(NCS )=0.000 E(NOE )=63.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1702.344 E(kin)=6227.293 temperature=500.754 | | Etotal =-7929.637 grad(E)=35.526 E(BOND)=2012.985 E(ANGL)=1794.929 | | E(DIHE)=1417.045 E(IMPR)=149.066 E(VDW )=526.419 E(ELEC)=-13913.270 | | E(HARM)=0.000 E(CDIH)=13.947 E(NCS )=0.000 E(NOE )=69.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.177 E(kin)=60.948 temperature=4.901 | | Etotal =74.749 grad(E)=0.648 E(BOND)=42.948 E(ANGL)=48.388 | | E(DIHE)=14.734 E(IMPR)=4.752 E(VDW )=22.135 E(ELEC)=42.425 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=5.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1309.579 E(kin)=6231.811 temperature=501.117 | | Etotal =-7541.390 grad(E)=35.977 E(BOND)=2060.010 E(ANGL)=1778.264 | | E(DIHE)=1461.668 E(IMPR)=137.140 E(VDW )=518.674 E(ELEC)=-13576.481 | | E(HARM)=0.000 E(CDIH)=13.814 E(NCS )=0.000 E(NOE )=65.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=361.579 E(kin)=60.479 temperature=4.863 | | Etotal =365.688 grad(E)=0.741 E(BOND)=64.642 E(ANGL)=57.094 | | E(DIHE)=91.937 E(IMPR)=11.734 E(VDW )=109.245 E(ELEC)=302.736 | | E(HARM)=0.000 E(CDIH)=4.620 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 443127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1810.667 E(kin)=6175.303 temperature=496.573 | | Etotal =-7985.969 grad(E)=35.765 E(BOND)=2059.912 E(ANGL)=1782.705 | | E(DIHE)=1437.433 E(IMPR)=169.112 E(VDW )=460.067 E(ELEC)=-13995.416 | | E(HARM)=0.000 E(CDIH)=33.389 E(NCS )=0.000 E(NOE )=66.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1786.513 E(kin)=6227.060 temperature=500.735 | | Etotal =-8013.573 grad(E)=35.518 E(BOND)=2007.935 E(ANGL)=1803.916 | | E(DIHE)=1421.887 E(IMPR)=159.495 E(VDW )=514.174 E(ELEC)=-14007.208 | | E(HARM)=0.000 E(CDIH)=15.699 E(NCS )=0.000 E(NOE )=70.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.454 E(kin)=66.532 temperature=5.350 | | Etotal =71.366 grad(E)=0.680 E(BOND)=38.324 E(ANGL)=46.969 | | E(DIHE)=10.544 E(IMPR)=4.110 E(VDW )=22.376 E(ELEC)=27.285 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=9.347 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1362.572 E(kin)=6231.283 temperature=501.075 | | Etotal =-7593.855 grad(E)=35.926 E(BOND)=2054.224 E(ANGL)=1781.114 | | E(DIHE)=1457.248 E(IMPR)=139.624 E(VDW )=518.174 E(ELEC)=-13624.340 | | E(HARM)=0.000 E(CDIH)=14.024 E(NCS )=0.000 E(NOE )=66.077 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=372.525 E(kin)=61.200 temperature=4.921 | | Etotal =376.106 grad(E)=0.749 E(BOND)=64.385 E(ANGL)=56.636 | | E(DIHE)=87.647 E(IMPR)=13.176 E(VDW )=103.277 E(ELEC)=316.025 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=10.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 450234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1905.115 E(kin)=6224.162 temperature=500.502 | | Etotal =-8129.277 grad(E)=35.694 E(BOND)=1968.273 E(ANGL)=1835.420 | | E(DIHE)=1418.234 E(IMPR)=159.047 E(VDW )=548.324 E(ELEC)=-14138.628 | | E(HARM)=0.000 E(CDIH)=12.519 E(NCS )=0.000 E(NOE )=67.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1868.098 E(kin)=6231.765 temperature=501.113 | | Etotal =-8099.863 grad(E)=35.484 E(BOND)=2002.484 E(ANGL)=1764.177 | | E(DIHE)=1422.613 E(IMPR)=151.745 E(VDW )=530.317 E(ELEC)=-14052.485 | | E(HARM)=0.000 E(CDIH)=14.494 E(NCS )=0.000 E(NOE )=66.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.511 E(kin)=47.026 temperature=3.781 | | Etotal =51.855 grad(E)=0.397 E(BOND)=36.744 E(ANGL)=47.706 | | E(DIHE)=9.349 E(IMPR)=8.922 E(VDW )=43.668 E(ELEC)=58.740 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=7.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1413.125 E(kin)=6231.331 temperature=501.078 | | Etotal =-7644.456 grad(E)=35.882 E(BOND)=2049.050 E(ANGL)=1779.420 | | E(DIHE)=1453.784 E(IMPR)=140.836 E(VDW )=519.389 E(ELEC)=-13667.154 | | E(HARM)=0.000 E(CDIH)=14.071 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 500 steps ----------------------- | E(kin)+E(total)=384.695 E(kin)=59.934 temperature=4.819 | | Etotal =388.102 grad(E)=0.733 E(BOND)=64.084 E(ANGL)=56.038 | | E(DIHE)=83.848 E(IMPR)=13.320 E(VDW )=99.012 E(ELEC)=326.692 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=10.713 | | 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 458587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2046.340 E(kin)=6224.770 temperature=500.551 | | Etotal =-8271.110 grad(E)=35.800 E(BOND)=2018.127 E(ANGL)=1785.875 | | E(DIHE)=1387.915 E(IMPR)=136.755 E(VDW )=496.463 E(ELEC)=-14175.623 | | E(HARM)=0.000 E(CDIH)=16.669 E(NCS )=0.000 E(NOE )=62.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1948.821 E(kin)=6236.368 temperature=501.483 | | Etotal =-8185.190 grad(E)=35.376 E(BOND)=2004.513 E(ANGL)=1755.151 | | E(DIHE)=1405.821 E(IMPR)=151.543 E(VDW )=534.703 E(ELEC)=-14109.250 | | E(HARM)=0.000 E(CDIH)=12.092 E(NCS )=0.000 E(NOE )=60.238 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.317 E(kin)=55.312 temperature=4.448 | | Etotal =87.977 grad(E)=0.537 E(BOND)=39.631 E(ANGL)=39.542 | | E(DIHE)=9.469 E(IMPR)=4.734 E(VDW )=32.766 E(ELEC)=39.600 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=3.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1461.824 E(kin)=6231.789 temperature=501.115 | | Etotal =-7693.613 grad(E)=35.836 E(BOND)=2045.001 E(ANGL)=1777.214 | | E(DIHE)=1449.424 E(IMPR)=141.810 E(VDW )=520.781 E(ELEC)=-13707.345 | | E(HARM)=0.000 E(CDIH)=13.891 E(NCS )=0.000 E(NOE )=65.611 | | 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 550 steps ----------------------- | E(kin)+E(total)=398.199 E(kin)=59.546 temperature=4.788 | | Etotal =402.242 grad(E)=0.732 E(BOND)=63.562 E(ANGL)=55.187 | | E(DIHE)=81.176 E(IMPR)=13.146 E(VDW )=95.022 E(ELEC)=336.631 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=10.410 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2137.111 E(kin)=6230.649 temperature=501.024 | | Etotal =-8367.760 grad(E)=35.058 E(BOND)=1934.486 E(ANGL)=1736.586 | | E(DIHE)=1390.697 E(IMPR)=150.933 E(VDW )=483.227 E(ELEC)=-14133.924 | | E(HARM)=0.000 E(CDIH)=14.454 E(NCS )=0.000 E(NOE )=55.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2118.799 E(kin)=6229.179 temperature=500.905 | | Etotal =-8347.978 grad(E)=35.116 E(BOND)=1970.683 E(ANGL)=1735.519 | | E(DIHE)=1398.097 E(IMPR)=148.567 E(VDW )=451.458 E(ELEC)=-14122.897 | | E(HARM)=0.000 E(CDIH)=12.666 E(NCS )=0.000 E(NOE )=57.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.312 E(kin)=60.073 temperature=4.831 | | Etotal =59.263 grad(E)=0.447 E(BOND)=39.673 E(ANGL)=37.252 | | E(DIHE)=8.918 E(IMPR)=7.230 E(VDW )=56.862 E(ELEC)=48.939 | | E(HARM)=0.000 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=4.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1516.572 E(kin)=6231.572 temperature=501.098 | | Etotal =-7748.144 grad(E)=35.776 E(BOND)=2038.808 E(ANGL)=1773.740 | | E(DIHE)=1445.147 E(IMPR)=142.373 E(VDW )=515.004 E(ELEC)=-13741.974 | | E(HARM)=0.000 E(CDIH)=13.789 E(NCS )=0.000 E(NOE )=64.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=422.342 E(kin)=59.594 temperature=4.792 | | Etotal =425.813 grad(E)=0.740 E(BOND)=65.242 E(ANGL)=55.138 | | E(DIHE)=79.046 E(IMPR)=12.894 E(VDW )=94.410 E(ELEC)=342.444 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=10.285 | | 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 474149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2059.686 E(kin)=6288.631 temperature=505.686 | | Etotal =-8348.317 grad(E)=34.838 E(BOND)=1973.929 E(ANGL)=1709.227 | | E(DIHE)=1394.860 E(IMPR)=150.076 E(VDW )=547.262 E(ELEC)=-14188.746 | | E(HARM)=0.000 E(CDIH)=10.710 E(NCS )=0.000 E(NOE )=54.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2054.261 E(kin)=6208.699 temperature=499.258 | | Etotal =-8262.960 grad(E)=35.125 E(BOND)=1972.937 E(ANGL)=1775.417 | | E(DIHE)=1389.339 E(IMPR)=147.157 E(VDW )=555.960 E(ELEC)=-14178.378 | | E(HARM)=0.000 E(CDIH)=12.831 E(NCS )=0.000 E(NOE )=61.776 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.169 E(kin)=54.381 temperature=4.373 | | Etotal =57.507 grad(E)=0.376 E(BOND)=33.665 E(ANGL)=29.844 | | E(DIHE)=8.810 E(IMPR)=5.004 E(VDW )=51.693 E(ELEC)=28.634 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=7.501 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1557.933 E(kin)=6229.812 temperature=500.956 | | Etotal =-7787.745 grad(E)=35.726 E(BOND)=2033.741 E(ANGL)=1773.869 | | E(DIHE)=1440.854 E(IMPR)=142.741 E(VDW )=518.154 E(ELEC)=-13775.544 | | E(HARM)=0.000 E(CDIH)=13.715 E(NCS )=0.000 E(NOE )=64.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=430.485 E(kin)=59.522 temperature=4.786 | | Etotal =431.790 grad(E)=0.739 E(BOND)=65.760 E(ANGL)=53.620 | | E(DIHE)=77.426 E(IMPR)=12.531 E(VDW )=92.479 E(ELEC)=349.046 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=10.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2128.267 E(kin)=6224.881 temperature=500.560 | | Etotal =-8353.148 grad(E)=34.889 E(BOND)=1937.945 E(ANGL)=1711.972 | | E(DIHE)=1372.988 E(IMPR)=174.090 E(VDW )=473.985 E(ELEC)=-14080.625 | | E(HARM)=0.000 E(CDIH)=9.718 E(NCS )=0.000 E(NOE )=46.780 | | 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)=-2093.219 E(kin)=6225.898 temperature=500.641 | | Etotal =-8319.117 grad(E)=35.017 E(BOND)=1949.963 E(ANGL)=1740.251 | | E(DIHE)=1384.303 E(IMPR)=151.200 E(VDW )=482.440 E(ELEC)=-14102.725 | | E(HARM)=0.000 E(CDIH)=14.975 E(NCS )=0.000 E(NOE )=60.476 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.940 E(kin)=44.660 temperature=3.591 | | Etotal =47.075 grad(E)=0.353 E(BOND)=43.084 E(ANGL)=26.492 | | E(DIHE)=12.273 E(IMPR)=7.221 E(VDW )=18.944 E(ELEC)=24.277 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=9.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1596.167 E(kin)=6229.533 temperature=500.934 | | Etotal =-7825.700 grad(E)=35.675 E(BOND)=2027.757 E(ANGL)=1771.467 | | E(DIHE)=1436.814 E(IMPR)=143.345 E(VDW )=515.603 E(ELEC)=-13798.914 | | E(HARM)=0.000 E(CDIH)=13.805 E(NCS )=0.000 E(NOE )=64.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=437.146 E(kin)=58.595 temperature=4.712 | | Etotal =438.191 grad(E)=0.741 E(BOND)=67.924 E(ANGL)=52.866 | | E(DIHE)=76.089 E(IMPR)=12.421 E(VDW )=89.731 E(ELEC)=346.804 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=10.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2098.114 E(kin)=6132.469 temperature=493.129 | | Etotal =-8230.582 grad(E)=35.683 E(BOND)=2010.478 E(ANGL)=1780.102 | | E(DIHE)=1361.684 E(IMPR)=177.508 E(VDW )=514.643 E(ELEC)=-14141.339 | | E(HARM)=0.000 E(CDIH)=10.779 E(NCS )=0.000 E(NOE )=55.563 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2097.907 E(kin)=6212.677 temperature=499.578 | | Etotal =-8310.584 grad(E)=35.055 E(BOND)=1952.772 E(ANGL)=1773.156 | | E(DIHE)=1367.206 E(IMPR)=166.193 E(VDW )=473.027 E(ELEC)=-14121.997 | | E(HARM)=0.000 E(CDIH)=12.169 E(NCS )=0.000 E(NOE )=66.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.151 E(kin)=56.513 temperature=4.544 | | Etotal =57.709 grad(E)=0.275 E(BOND)=46.631 E(ANGL)=35.876 | | E(DIHE)=8.411 E(IMPR)=9.036 E(VDW )=34.135 E(ELEC)=37.661 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=10.234 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1629.617 E(kin)=6228.409 temperature=500.843 | | Etotal =-7858.026 grad(E)=35.634 E(BOND)=2022.758 E(ANGL)=1771.580 | | E(DIHE)=1432.174 E(IMPR)=144.868 E(VDW )=512.765 E(ELEC)=-13820.453 | | E(HARM)=0.000 E(CDIH)=13.696 E(NCS )=0.000 E(NOE )=64.587 | | 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 750 steps ----------------------- | E(kin)+E(total)=440.543 E(kin)=58.609 temperature=4.713 | | Etotal =440.525 grad(E)=0.736 E(BOND)=69.288 E(ANGL)=51.908 | | E(DIHE)=75.563 E(IMPR)=13.488 E(VDW )=87.780 E(ELEC)=344.738 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=10.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2210.916 E(kin)=6196.223 temperature=498.255 | | Etotal =-8407.138 grad(E)=34.880 E(BOND)=1927.117 E(ANGL)=1735.261 | | E(DIHE)=1354.631 E(IMPR)=145.009 E(VDW )=427.611 E(ELEC)=-14086.421 | | E(HARM)=0.000 E(CDIH)=10.833 E(NCS )=0.000 E(NOE )=78.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2132.819 E(kin)=6231.941 temperature=501.127 | | Etotal =-8364.760 grad(E)=35.057 E(BOND)=1946.512 E(ANGL)=1761.878 | | E(DIHE)=1363.842 E(IMPR)=162.204 E(VDW )=412.563 E(ELEC)=-14083.931 | | E(HARM)=0.000 E(CDIH)=10.524 E(NCS )=0.000 E(NOE )=61.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.944 E(kin)=45.796 temperature=3.683 | | Etotal =60.380 grad(E)=0.390 E(BOND)=41.649 E(ANGL)=27.046 | | E(DIHE)=10.995 E(IMPR)=7.691 E(VDW )=30.721 E(ELEC)=43.901 | | E(HARM)=0.000 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=8.072 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1661.067 E(kin)=6228.630 temperature=500.861 | | Etotal =-7889.697 grad(E)=35.598 E(BOND)=2017.992 E(ANGL)=1770.973 | | E(DIHE)=1427.903 E(IMPR)=145.952 E(VDW )=506.502 E(ELEC)=-13836.920 | | E(HARM)=0.000 E(CDIH)=13.498 E(NCS )=0.000 E(NOE )=64.403 | | 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 800 steps ----------------------- | E(kin)+E(total)=443.695 E(kin)=57.898 temperature=4.656 | | Etotal =444.080 grad(E)=0.733 E(BOND)=70.355 E(ANGL)=50.767 | | E(DIHE)=75.060 E(IMPR)=13.851 E(VDW )=88.719 E(ELEC)=340.007 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=10.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2195.861 E(kin)=6253.728 temperature=502.879 | | Etotal =-8449.588 grad(E)=34.872 E(BOND)=1931.190 E(ANGL)=1776.673 | | E(DIHE)=1347.945 E(IMPR)=148.377 E(VDW )=441.970 E(ELEC)=-14163.026 | | E(HARM)=0.000 E(CDIH)=6.759 E(NCS )=0.000 E(NOE )=60.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2181.424 E(kin)=6217.499 temperature=499.966 | | Etotal =-8398.923 grad(E)=34.963 E(BOND)=1938.714 E(ANGL)=1749.097 | | E(DIHE)=1361.179 E(IMPR)=147.134 E(VDW )=431.312 E(ELEC)=-14102.134 | | E(HARM)=0.000 E(CDIH)=12.163 E(NCS )=0.000 E(NOE )=63.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.251 E(kin)=37.571 temperature=3.021 | | Etotal =37.933 grad(E)=0.312 E(BOND)=33.322 E(ANGL)=28.382 | | E(DIHE)=7.554 E(IMPR)=3.979 E(VDW )=22.821 E(ELEC)=35.638 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=7.395 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1691.676 E(kin)=6227.975 temperature=500.808 | | Etotal =-7919.651 grad(E)=35.560 E(BOND)=2013.329 E(ANGL)=1769.687 | | E(DIHE)=1423.978 E(IMPR)=146.021 E(VDW )=502.079 E(ELEC)=-13852.521 | | E(HARM)=0.000 E(CDIH)=13.419 E(NCS )=0.000 E(NOE )=64.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=447.529 E(kin)=56.964 temperature=4.581 | | Etotal =447.266 grad(E)=0.730 E(BOND)=71.218 E(ANGL)=49.996 | | E(DIHE)=74.515 E(IMPR)=13.475 E(VDW )=88.044 E(ELEC)=335.817 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=9.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2333.198 E(kin)=6223.755 temperature=500.469 | | Etotal =-8556.953 grad(E)=34.579 E(BOND)=1882.461 E(ANGL)=1754.199 | | E(DIHE)=1364.353 E(IMPR)=141.558 E(VDW )=345.368 E(ELEC)=-14135.407 | | E(HARM)=0.000 E(CDIH)=17.940 E(NCS )=0.000 E(NOE )=72.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2284.578 E(kin)=6234.497 temperature=501.333 | | Etotal =-8519.075 grad(E)=34.758 E(BOND)=1928.450 E(ANGL)=1755.499 | | E(DIHE)=1367.117 E(IMPR)=146.526 E(VDW )=386.037 E(ELEC)=-14176.072 | | E(HARM)=0.000 E(CDIH)=12.119 E(NCS )=0.000 E(NOE )=61.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.106 E(kin)=39.239 temperature=3.155 | | Etotal =61.017 grad(E)=0.222 E(BOND)=33.677 E(ANGL)=27.862 | | E(DIHE)=8.146 E(IMPR)=3.940 E(VDW )=28.225 E(ELEC)=38.010 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=5.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1724.615 E(kin)=6228.337 temperature=500.838 | | Etotal =-7952.952 grad(E)=35.516 E(BOND)=2008.613 E(ANGL)=1768.898 | | E(DIHE)=1420.819 E(IMPR)=146.049 E(VDW )=495.633 E(ELEC)=-13870.496 | | E(HARM)=0.000 E(CDIH)=13.347 E(NCS )=0.000 E(NOE )=64.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=455.823 E(kin)=56.146 temperature=4.515 | | Etotal =456.063 grad(E)=0.735 E(BOND)=72.327 E(ANGL)=49.137 | | E(DIHE)=73.602 E(IMPR)=13.129 E(VDW )=89.844 E(ELEC)=334.785 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=9.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2338.761 E(kin)=6179.088 temperature=496.877 | | Etotal =-8517.849 grad(E)=34.249 E(BOND)=1908.165 E(ANGL)=1791.599 | | E(DIHE)=1332.475 E(IMPR)=144.322 E(VDW )=519.096 E(ELEC)=-14287.838 | | E(HARM)=0.000 E(CDIH)=12.173 E(NCS )=0.000 E(NOE )=62.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2323.733 E(kin)=6215.992 temperature=499.845 | | Etotal =-8539.726 grad(E)=34.704 E(BOND)=1928.949 E(ANGL)=1749.526 | | E(DIHE)=1352.649 E(IMPR)=145.144 E(VDW )=436.772 E(ELEC)=-14238.227 | | E(HARM)=0.000 E(CDIH)=13.838 E(NCS )=0.000 E(NOE )=71.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.158 E(kin)=37.159 temperature=2.988 | | Etotal =43.419 grad(E)=0.228 E(BOND)=26.519 E(ANGL)=34.713 | | E(DIHE)=11.676 E(IMPR)=6.044 E(VDW )=43.153 E(ELEC)=62.753 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=7.353 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1756.148 E(kin)=6227.688 temperature=500.785 | | Etotal =-7983.835 grad(E)=35.473 E(BOND)=2004.420 E(ANGL)=1767.879 | | E(DIHE)=1417.231 E(IMPR)=146.002 E(VDW )=492.535 E(ELEC)=-13889.850 | | E(HARM)=0.000 E(CDIH)=13.373 E(NCS )=0.000 E(NOE )=64.575 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=463.442 E(kin)=55.378 temperature=4.453 | | Etotal =462.939 grad(E)=0.740 E(BOND)=72.865 E(ANGL)=48.677 | | E(DIHE)=73.288 E(IMPR)=12.855 E(VDW )=88.982 E(ELEC)=336.351 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=9.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2286.412 E(kin)=6255.996 temperature=503.062 | | Etotal =-8542.408 grad(E)=34.308 E(BOND)=1903.088 E(ANGL)=1751.914 | | E(DIHE)=1340.988 E(IMPR)=154.026 E(VDW )=353.958 E(ELEC)=-14106.893 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=54.742 | | 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)=-2287.732 E(kin)=6214.315 temperature=499.710 | | Etotal =-8502.046 grad(E)=34.688 E(BOND)=1927.044 E(ANGL)=1745.348 | | E(DIHE)=1345.311 E(IMPR)=149.538 E(VDW )=427.884 E(ELEC)=-14167.468 | | E(HARM)=0.000 E(CDIH)=12.204 E(NCS )=0.000 E(NOE )=58.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.185 E(kin)=37.778 temperature=3.038 | | Etotal =40.687 grad(E)=0.246 E(BOND)=39.702 E(ANGL)=37.936 | | E(DIHE)=10.122 E(IMPR)=3.850 E(VDW )=54.884 E(ELEC)=68.913 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=6.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1782.727 E(kin)=6227.019 temperature=500.732 | | Etotal =-8009.746 grad(E)=35.434 E(BOND)=2000.552 E(ANGL)=1766.752 | | E(DIHE)=1413.635 E(IMPR)=146.178 E(VDW )=489.302 E(ELEC)=-13903.731 | | E(HARM)=0.000 E(CDIH)=13.315 E(NCS )=0.000 E(NOE )=64.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=466.360 E(kin)=54.711 temperature=4.399 | | Etotal =465.226 grad(E)=0.743 E(BOND)=73.533 E(ANGL)=48.446 | | E(DIHE)=73.166 E(IMPR)=12.583 E(VDW )=88.719 E(ELEC)=333.727 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=9.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2173.833 E(kin)=6212.303 temperature=499.548 | | Etotal =-8386.137 grad(E)=35.087 E(BOND)=1947.580 E(ANGL)=1792.558 | | E(DIHE)=1357.814 E(IMPR)=148.246 E(VDW )=419.704 E(ELEC)=-14126.561 | | E(HARM)=0.000 E(CDIH)=11.812 E(NCS )=0.000 E(NOE )=62.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2243.582 E(kin)=6205.041 temperature=498.964 | | Etotal =-8448.624 grad(E)=34.769 E(BOND)=1937.405 E(ANGL)=1746.949 | | E(DIHE)=1349.865 E(IMPR)=147.872 E(VDW )=399.170 E(ELEC)=-14104.756 | | E(HARM)=0.000 E(CDIH)=12.057 E(NCS )=0.000 E(NOE )=62.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.179 E(kin)=37.617 temperature=3.025 | | Etotal =64.048 grad(E)=0.266 E(BOND)=32.480 E(ANGL)=40.057 | | E(DIHE)=8.344 E(IMPR)=5.178 E(VDW )=29.372 E(ELEC)=37.052 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=4.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1804.672 E(kin)=6225.972 temperature=500.647 | | Etotal =-8030.645 grad(E)=35.402 E(BOND)=1997.545 E(ANGL)=1765.809 | | E(DIHE)=1410.599 E(IMPR)=146.259 E(VDW )=485.010 E(ELEC)=-13913.304 | | E(HARM)=0.000 E(CDIH)=13.255 E(NCS )=0.000 E(NOE )=64.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=465.721 E(kin)=54.222 temperature=4.360 | | Etotal =463.745 grad(E)=0.741 E(BOND)=73.353 E(ANGL)=48.265 | | E(DIHE)=72.706 E(IMPR)=12.337 E(VDW )=88.914 E(ELEC)=328.585 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=9.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2256.787 E(kin)=6205.888 temperature=499.032 | | Etotal =-8462.675 grad(E)=34.540 E(BOND)=1903.531 E(ANGL)=1701.925 | | E(DIHE)=1380.292 E(IMPR)=153.326 E(VDW )=389.216 E(ELEC)=-14056.415 | | E(HARM)=0.000 E(CDIH)=10.326 E(NCS )=0.000 E(NOE )=55.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2211.998 E(kin)=6226.383 temperature=500.680 | | Etotal =-8438.381 grad(E)=34.813 E(BOND)=1936.215 E(ANGL)=1726.681 | | E(DIHE)=1367.752 E(IMPR)=151.357 E(VDW )=406.187 E(ELEC)=-14099.816 | | E(HARM)=0.000 E(CDIH)=12.603 E(NCS )=0.000 E(NOE )=60.640 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.516 E(kin)=33.527 temperature=2.696 | | Etotal =42.215 grad(E)=0.279 E(BOND)=30.033 E(ANGL)=38.152 | | E(DIHE)=10.449 E(IMPR)=3.596 E(VDW )=9.434 E(ELEC)=26.426 | | E(HARM)=0.000 E(CDIH)=3.230 E(NCS )=0.000 E(NOE )=5.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1823.187 E(kin)=6225.991 temperature=500.649 | | Etotal =-8049.178 grad(E)=35.375 E(BOND)=1994.757 E(ANGL)=1764.031 | | E(DIHE)=1408.651 E(IMPR)=146.491 E(VDW )=481.427 E(ELEC)=-13921.782 | | E(HARM)=0.000 E(CDIH)=13.225 E(NCS )=0.000 E(NOE )=64.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=462.891 E(kin)=53.455 temperature=4.298 | | Etotal =461.063 grad(E)=0.737 E(BOND)=73.077 E(ANGL)=48.541 | | E(DIHE)=71.627 E(IMPR)=12.124 E(VDW )=88.431 E(ELEC)=323.422 | | E(HARM)=0.000 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=9.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2265.259 E(kin)=6189.233 temperature=497.693 | | Etotal =-8454.492 grad(E)=34.713 E(BOND)=1911.320 E(ANGL)=1702.092 | | E(DIHE)=1344.065 E(IMPR)=141.024 E(VDW )=323.860 E(ELEC)=-13949.395 | | E(HARM)=0.000 E(CDIH)=7.908 E(NCS )=0.000 E(NOE )=64.635 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2229.695 E(kin)=6219.242 temperature=500.106 | | Etotal =-8448.936 grad(E)=34.821 E(BOND)=1937.984 E(ANGL)=1744.786 | | E(DIHE)=1353.351 E(IMPR)=139.308 E(VDW )=328.490 E(ELEC)=-14025.358 | | E(HARM)=0.000 E(CDIH)=12.061 E(NCS )=0.000 E(NOE )=60.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.654 E(kin)=37.337 temperature=3.002 | | Etotal =43.411 grad(E)=0.341 E(BOND)=27.546 E(ANGL)=34.320 | | E(DIHE)=10.241 E(IMPR)=3.914 E(VDW )=27.207 E(ELEC)=37.473 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=4.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1840.861 E(kin)=6225.698 temperature=500.625 | | Etotal =-8066.559 grad(E)=35.351 E(BOND)=1992.289 E(ANGL)=1763.194 | | E(DIHE)=1406.247 E(IMPR)=146.179 E(VDW )=474.778 E(ELEC)=-13926.285 | | E(HARM)=0.000 E(CDIH)=13.174 E(NCS )=0.000 E(NOE )=63.866 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=460.268 E(kin)=52.875 temperature=4.252 | | Etotal =458.327 grad(E)=0.733 E(BOND)=72.630 E(ANGL)=48.170 | | E(DIHE)=70.987 E(IMPR)=11.975 E(VDW )=92.114 E(ELEC)=317.113 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=9.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2287.347 E(kin)=6191.466 temperature=497.873 | | Etotal =-8478.813 grad(E)=34.965 E(BOND)=1964.259 E(ANGL)=1676.008 | | E(DIHE)=1337.883 E(IMPR)=138.622 E(VDW )=287.584 E(ELEC)=-13956.695 | | E(HARM)=0.000 E(CDIH)=15.082 E(NCS )=0.000 E(NOE )=58.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2204.871 E(kin)=6221.620 temperature=500.298 | | Etotal =-8426.491 grad(E)=34.861 E(BOND)=1935.203 E(ANGL)=1742.837 | | E(DIHE)=1343.462 E(IMPR)=138.665 E(VDW )=308.625 E(ELEC)=-13964.350 | | E(HARM)=0.000 E(CDIH)=11.295 E(NCS )=0.000 E(NOE )=57.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.417 E(kin)=40.443 temperature=3.252 | | Etotal =55.910 grad(E)=0.251 E(BOND)=32.160 E(ANGL)=35.416 | | E(DIHE)=11.699 E(IMPR)=4.250 E(VDW )=30.593 E(ELEC)=27.766 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=4.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1856.028 E(kin)=6225.528 temperature=500.612 | | Etotal =-8081.556 grad(E)=35.331 E(BOND)=1989.910 E(ANGL)=1762.346 | | E(DIHE)=1403.631 E(IMPR)=145.865 E(VDW )=467.855 E(ELEC)=-13927.871 | | E(HARM)=0.000 E(CDIH)=13.096 E(NCS )=0.000 E(NOE )=63.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=456.471 E(kin)=52.422 temperature=4.215 | | Etotal =454.549 grad(E)=0.726 E(BOND)=72.309 E(ANGL)=47.880 | | E(DIHE)=70.656 E(IMPR)=11.851 E(VDW )=96.295 E(ELEC)=310.582 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=9.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2309.032 E(kin)=6257.485 temperature=503.181 | | Etotal =-8566.517 grad(E)=34.187 E(BOND)=1931.771 E(ANGL)=1698.173 | | E(DIHE)=1330.641 E(IMPR)=150.898 E(VDW )=339.966 E(ELEC)=-14096.745 | | E(HARM)=0.000 E(CDIH)=11.816 E(NCS )=0.000 E(NOE )=66.961 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2286.744 E(kin)=6220.406 temperature=500.200 | | Etotal =-8507.150 grad(E)=34.741 E(BOND)=1927.386 E(ANGL)=1726.041 | | E(DIHE)=1339.660 E(IMPR)=142.848 E(VDW )=294.312 E(ELEC)=-14013.404 | | E(HARM)=0.000 E(CDIH)=13.033 E(NCS )=0.000 E(NOE )=62.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.371 E(kin)=33.775 temperature=2.716 | | Etotal =37.655 grad(E)=0.373 E(BOND)=35.153 E(ANGL)=29.157 | | E(DIHE)=6.912 E(IMPR)=5.947 E(VDW )=19.854 E(ELEC)=50.031 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=8.270 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1873.257 E(kin)=6225.323 temperature=500.595 | | Etotal =-8098.580 grad(E)=35.307 E(BOND)=1987.409 E(ANGL)=1760.894 | | E(DIHE)=1401.072 E(IMPR)=145.745 E(VDW )=460.913 E(ELEC)=-13931.292 | | E(HARM)=0.000 E(CDIH)=13.094 E(NCS )=0.000 E(NOE )=63.587 | | 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 1250 steps ----------------------- | E(kin)+E(total)=455.149 E(kin)=51.815 temperature=4.167 | | Etotal =453.169 grad(E)=0.725 E(BOND)=72.242 E(ANGL)=47.806 | | E(DIHE)=70.368 E(IMPR)=11.687 E(VDW )=100.370 E(ELEC)=304.932 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=9.230 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 504826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2268.681 E(kin)=6265.235 temperature=503.805 | | Etotal =-8533.915 grad(E)=34.373 E(BOND)=1996.107 E(ANGL)=1716.074 | | E(DIHE)=1332.637 E(IMPR)=133.703 E(VDW )=251.907 E(ELEC)=-14043.600 | | E(HARM)=0.000 E(CDIH)=11.739 E(NCS )=0.000 E(NOE )=67.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2243.191 E(kin)=6213.213 temperature=499.621 | | Etotal =-8456.404 grad(E)=34.844 E(BOND)=1936.122 E(ANGL)=1745.275 | | E(DIHE)=1339.442 E(IMPR)=143.687 E(VDW )=351.337 E(ELEC)=-14049.337 | | E(HARM)=0.000 E(CDIH)=12.363 E(NCS )=0.000 E(NOE )=64.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.941 E(kin)=45.608 temperature=3.667 | | Etotal =49.473 grad(E)=0.485 E(BOND)=30.384 E(ANGL)=41.741 | | E(DIHE)=9.931 E(IMPR)=4.383 E(VDW )=43.088 E(ELEC)=39.281 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=7.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1887.485 E(kin)=6224.857 temperature=500.558 | | Etotal =-8112.342 grad(E)=35.289 E(BOND)=1985.436 E(ANGL)=1760.293 | | E(DIHE)=1398.701 E(IMPR)=145.666 E(VDW )=456.699 E(ELEC)=-13935.833 | | E(HARM)=0.000 E(CDIH)=13.065 E(NCS )=0.000 E(NOE )=63.630 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=451.973 E(kin)=51.642 temperature=4.153 | | Etotal =449.770 grad(E)=0.723 E(BOND)=71.771 E(ANGL)=47.682 | | E(DIHE)=70.039 E(IMPR)=11.499 E(VDW )=101.005 E(ELEC)=299.970 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=9.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2393.785 E(kin)=6190.777 temperature=497.817 | | Etotal =-8584.562 grad(E)=34.739 E(BOND)=1961.638 E(ANGL)=1712.685 | | E(DIHE)=1339.738 E(IMPR)=143.065 E(VDW )=392.878 E(ELEC)=-14215.643 | | E(HARM)=0.000 E(CDIH)=12.791 E(NCS )=0.000 E(NOE )=68.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2334.686 E(kin)=6232.868 temperature=501.202 | | Etotal =-8567.554 grad(E)=34.683 E(BOND)=1923.043 E(ANGL)=1732.200 | | E(DIHE)=1343.174 E(IMPR)=144.538 E(VDW )=332.664 E(ELEC)=-14121.531 | | E(HARM)=0.000 E(CDIH)=12.162 E(NCS )=0.000 E(NOE )=66.197 | | 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)=36.081 E(kin)=48.176 temperature=3.874 | | Etotal =57.864 grad(E)=0.492 E(BOND)=35.805 E(ANGL)=33.746 | | E(DIHE)=7.929 E(IMPR)=4.529 E(VDW )=47.782 E(ELEC)=79.251 | | E(HARM)=0.000 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=8.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1904.048 E(kin)=6225.154 temperature=500.582 | | Etotal =-8129.202 grad(E)=35.267 E(BOND)=1983.126 E(ANGL)=1759.252 | | E(DIHE)=1396.645 E(IMPR)=145.624 E(VDW )=452.105 E(ELEC)=-13942.710 | | E(HARM)=0.000 E(CDIH)=13.032 E(NCS )=0.000 E(NOE )=63.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=451.547 E(kin)=51.540 temperature=4.145 | | Etotal =449.794 grad(E)=0.724 E(BOND)=71.739 E(ANGL)=47.536 | | E(DIHE)=69.542 E(IMPR)=11.320 E(VDW )=102.262 E(ELEC)=296.836 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=9.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2407.243 E(kin)=6194.196 temperature=498.092 | | Etotal =-8601.439 grad(E)=34.859 E(BOND)=1918.212 E(ANGL)=1774.713 | | E(DIHE)=1351.665 E(IMPR)=144.636 E(VDW )=394.435 E(ELEC)=-14240.637 | | E(HARM)=0.000 E(CDIH)=14.033 E(NCS )=0.000 E(NOE )=41.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2406.484 E(kin)=6220.344 temperature=500.195 | | Etotal =-8626.828 grad(E)=34.701 E(BOND)=1919.339 E(ANGL)=1720.414 | | E(DIHE)=1351.214 E(IMPR)=142.454 E(VDW )=413.851 E(ELEC)=-14248.151 | | E(HARM)=0.000 E(CDIH)=10.666 E(NCS )=0.000 E(NOE )=63.384 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.911 E(kin)=43.475 temperature=3.496 | | Etotal =47.964 grad(E)=0.356 E(BOND)=38.654 E(ANGL)=39.408 | | E(DIHE)=7.932 E(IMPR)=4.023 E(VDW )=17.011 E(ELEC)=50.886 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=10.932 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1921.992 E(kin)=6224.982 temperature=500.568 | | Etotal =-8146.974 grad(E)=35.247 E(BOND)=1980.848 E(ANGL)=1757.865 | | E(DIHE)=1395.022 E(IMPR)=145.511 E(VDW )=450.739 E(ELEC)=-13953.619 | | E(HARM)=0.000 E(CDIH)=12.948 E(NCS )=0.000 E(NOE )=63.713 | | 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 1400 steps ----------------------- | E(kin)+E(total)=453.132 E(kin)=51.282 temperature=4.124 | | Etotal =451.331 grad(E)=0.722 E(BOND)=71.807 E(ANGL)=47.816 | | E(DIHE)=68.824 E(IMPR)=11.157 E(VDW )=100.721 E(ELEC)=297.103 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=9.240 | | 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 506201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2275.078 E(kin)=6241.497 temperature=501.896 | | Etotal =-8516.575 grad(E)=34.861 E(BOND)=1954.037 E(ANGL)=1679.571 | | E(DIHE)=1323.872 E(IMPR)=172.949 E(VDW )=406.411 E(ELEC)=-14120.403 | | E(HARM)=0.000 E(CDIH)=11.040 E(NCS )=0.000 E(NOE )=55.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2385.341 E(kin)=6202.631 temperature=498.771 | | Etotal =-8587.972 grad(E)=34.733 E(BOND)=1924.192 E(ANGL)=1693.225 | | E(DIHE)=1344.803 E(IMPR)=153.548 E(VDW )=381.340 E(ELEC)=-14154.777 | | E(HARM)=0.000 E(CDIH)=11.379 E(NCS )=0.000 E(NOE )=58.317 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.121 E(kin)=43.912 temperature=3.531 | | Etotal =74.541 grad(E)=0.319 E(BOND)=40.868 E(ANGL)=23.902 | | E(DIHE)=10.221 E(IMPR)=8.907 E(VDW )=14.880 E(ELEC)=54.206 | | E(HARM)=0.000 E(CDIH)=3.336 E(NCS )=0.000 E(NOE )=6.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1937.970 E(kin)=6224.211 temperature=500.506 | | Etotal =-8162.181 grad(E)=35.229 E(BOND)=1978.894 E(ANGL)=1755.636 | | E(DIHE)=1393.291 E(IMPR)=145.788 E(VDW )=448.345 E(ELEC)=-13960.555 | | E(HARM)=0.000 E(CDIH)=12.893 E(NCS )=0.000 E(NOE )=63.526 | | 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 1450 steps ----------------------- | E(kin)+E(total)=453.306 E(kin)=51.208 temperature=4.118 | | Etotal =450.935 grad(E)=0.718 E(BOND)=71.714 E(ANGL)=48.645 | | E(DIHE)=68.271 E(IMPR)=11.184 E(VDW )=99.814 E(ELEC)=294.406 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=9.224 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 505920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2203.316 E(kin)=6194.663 temperature=498.130 | | Etotal =-8397.980 grad(E)=35.472 E(BOND)=1968.911 E(ANGL)=1720.568 | | E(DIHE)=1331.692 E(IMPR)=144.900 E(VDW )=319.140 E(ELEC)=-13954.282 | | E(HARM)=0.000 E(CDIH)=12.417 E(NCS )=0.000 E(NOE )=58.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2263.598 E(kin)=6209.636 temperature=499.334 | | Etotal =-8473.234 grad(E)=34.950 E(BOND)=1941.168 E(ANGL)=1713.112 | | E(DIHE)=1319.136 E(IMPR)=158.323 E(VDW )=378.878 E(ELEC)=-14061.868 | | E(HARM)=0.000 E(CDIH)=12.591 E(NCS )=0.000 E(NOE )=65.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.925 E(kin)=38.070 temperature=3.061 | | Etotal =51.357 grad(E)=0.322 E(BOND)=45.087 E(ANGL)=18.842 | | E(DIHE)=10.617 E(IMPR)=6.721 E(VDW )=22.994 E(ELEC)=43.193 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=4.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1948.824 E(kin)=6223.725 temperature=500.467 | | Etotal =-8172.550 grad(E)=35.220 E(BOND)=1977.636 E(ANGL)=1754.219 | | E(DIHE)=1390.819 E(IMPR)=146.206 E(VDW )=446.030 E(ELEC)=-13963.932 | | E(HARM)=0.000 E(CDIH)=12.883 E(NCS )=0.000 E(NOE )=63.590 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=449.539 E(kin)=50.892 temperature=4.092 | | Etotal =446.956 grad(E)=0.710 E(BOND)=71.310 E(ANGL)=48.555 | | E(DIHE)=68.458 E(IMPR)=11.291 E(VDW )=99.015 E(ELEC)=290.136 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=9.107 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 505624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2284.514 E(kin)=6160.510 temperature=495.383 | | Etotal =-8445.024 grad(E)=35.120 E(BOND)=1929.363 E(ANGL)=1738.113 | | E(DIHE)=1341.264 E(IMPR)=133.584 E(VDW )=206.084 E(ELEC)=-13875.604 | | E(HARM)=0.000 E(CDIH)=10.950 E(NCS )=0.000 E(NOE )=71.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2273.738 E(kin)=6225.192 temperature=500.585 | | Etotal =-8498.930 grad(E)=34.962 E(BOND)=1935.997 E(ANGL)=1700.081 | | E(DIHE)=1334.327 E(IMPR)=142.241 E(VDW )=233.800 E(ELEC)=-13922.507 | | E(HARM)=0.000 E(CDIH)=13.979 E(NCS )=0.000 E(NOE )=63.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.923 E(kin)=33.437 temperature=2.689 | | Etotal =38.566 grad(E)=0.232 E(BOND)=30.222 E(ANGL)=28.547 | | E(DIHE)=7.369 E(IMPR)=5.849 E(VDW )=31.274 E(ELEC)=25.150 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=3.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1959.305 E(kin)=6223.773 temperature=500.471 | | Etotal =-8183.078 grad(E)=35.211 E(BOND)=1976.293 E(ANGL)=1752.472 | | E(DIHE)=1388.997 E(IMPR)=146.078 E(VDW )=439.184 E(ELEC)=-13962.596 | | E(HARM)=0.000 E(CDIH)=12.919 E(NCS )=0.000 E(NOE )=63.576 | | 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 1550 steps ----------------------- | E(kin)+E(total)=445.976 E(kin)=50.424 temperature=4.055 | | Etotal =443.508 grad(E)=0.702 E(BOND)=70.743 E(ANGL)=48.983 | | E(DIHE)=68.093 E(IMPR)=11.179 E(VDW )=104.524 E(ELEC)=285.547 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=8.984 | | 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 505607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2228.060 E(kin)=6207.606 temperature=499.171 | | Etotal =-8435.666 grad(E)=35.268 E(BOND)=1942.564 E(ANGL)=1747.254 | | E(DIHE)=1331.401 E(IMPR)=146.860 E(VDW )=366.954 E(ELEC)=-14042.759 | | E(HARM)=0.000 E(CDIH)=15.430 E(NCS )=0.000 E(NOE )=56.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2253.191 E(kin)=6213.878 temperature=499.675 | | Etotal =-8467.070 grad(E)=34.956 E(BOND)=1935.796 E(ANGL)=1710.518 | | E(DIHE)=1343.424 E(IMPR)=144.250 E(VDW )=286.631 E(ELEC)=-13966.700 | | E(HARM)=0.000 E(CDIH)=12.121 E(NCS )=0.000 E(NOE )=66.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.280 E(kin)=35.927 temperature=2.889 | | Etotal =37.110 grad(E)=0.274 E(BOND)=36.583 E(ANGL)=31.348 | | E(DIHE)=5.900 E(IMPR)=5.322 E(VDW )=54.309 E(ELEC)=59.588 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=8.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1968.489 E(kin)=6223.464 temperature=500.446 | | Etotal =-8191.953 grad(E)=35.203 E(BOND)=1975.028 E(ANGL)=1751.161 | | E(DIHE)=1387.572 E(IMPR)=146.021 E(VDW )=434.417 E(ELEC)=-13962.724 | | E(HARM)=0.000 E(CDIH)=12.894 E(NCS )=0.000 E(NOE )=63.679 | | 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 1600 steps ----------------------- | E(kin)+E(total)=441.928 E(kin)=50.064 temperature=4.026 | | Etotal =439.359 grad(E)=0.694 E(BOND)=70.283 E(ANGL)=49.075 | | E(DIHE)=67.497 E(IMPR)=11.047 E(VDW )=106.680 E(ELEC)=281.249 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=8.992 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 506210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2318.462 E(kin)=6266.050 temperature=503.870 | | Etotal =-8584.511 grad(E)=34.378 E(BOND)=1930.062 E(ANGL)=1682.484 | | E(DIHE)=1330.317 E(IMPR)=139.974 E(VDW )=312.781 E(ELEC)=-14059.053 | | E(HARM)=0.000 E(CDIH)=7.027 E(NCS )=0.000 E(NOE )=71.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2283.645 E(kin)=6228.284 temperature=500.833 | | Etotal =-8511.929 grad(E)=34.886 E(BOND)=1936.932 E(ANGL)=1718.066 | | E(DIHE)=1335.856 E(IMPR)=146.322 E(VDW )=392.252 E(ELEC)=-14118.471 | | E(HARM)=0.000 E(CDIH)=11.266 E(NCS )=0.000 E(NOE )=65.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.517 E(kin)=36.208 temperature=2.912 | | Etotal =39.904 grad(E)=0.306 E(BOND)=33.857 E(ANGL)=25.332 | | E(DIHE)=10.479 E(IMPR)=4.108 E(VDW )=31.255 E(ELEC)=34.018 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=6.270 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1978.039 E(kin)=6223.610 temperature=500.457 | | Etotal =-8201.649 grad(E)=35.194 E(BOND)=1973.873 E(ANGL)=1750.158 | | E(DIHE)=1386.005 E(IMPR)=146.030 E(VDW )=433.139 E(ELEC)=-13967.444 | | E(HARM)=0.000 E(CDIH)=12.844 E(NCS )=0.000 E(NOE )=63.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=438.539 E(kin)=49.708 temperature=3.997 | | Etotal =436.170 grad(E)=0.687 E(BOND)=69.767 E(ANGL)=48.857 | | E(DIHE)=67.079 E(IMPR)=10.902 E(VDW )=105.440 E(ELEC)=278.301 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=8.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2249.959 E(kin)=6220.283 temperature=500.190 | | Etotal =-8470.241 grad(E)=34.473 E(BOND)=1944.322 E(ANGL)=1660.279 | | E(DIHE)=1348.938 E(IMPR)=141.812 E(VDW )=358.950 E(ELEC)=-14008.006 | | E(HARM)=0.000 E(CDIH)=18.180 E(NCS )=0.000 E(NOE )=65.285 | | 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)=-2247.644 E(kin)=6209.097 temperature=499.290 | | Etotal =-8456.741 grad(E)=34.840 E(BOND)=1934.375 E(ANGL)=1714.046 | | E(DIHE)=1354.985 E(IMPR)=146.655 E(VDW )=328.108 E(ELEC)=-14009.811 | | E(HARM)=0.000 E(CDIH)=12.078 E(NCS )=0.000 E(NOE )=62.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.394 E(kin)=49.444 temperature=3.976 | | Etotal =55.335 grad(E)=0.327 E(BOND)=38.173 E(ANGL)=36.787 | | E(DIHE)=11.768 E(IMPR)=4.191 E(VDW )=21.233 E(ELEC)=25.424 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=6.977 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1985.969 E(kin)=6223.183 temperature=500.423 | | Etotal =-8209.152 grad(E)=35.183 E(BOND)=1972.711 E(ANGL)=1749.096 | | E(DIHE)=1385.093 E(IMPR)=146.048 E(VDW )=430.050 E(ELEC)=-13968.690 | | E(HARM)=0.000 E(CDIH)=12.822 E(NCS )=0.000 E(NOE )=63.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=434.491 E(kin)=49.761 temperature=4.001 | | Etotal =431.968 grad(E)=0.682 E(BOND)=69.366 E(ANGL)=48.926 | | E(DIHE)=66.324 E(IMPR)=10.765 E(VDW )=105.445 E(ELEC)=274.306 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=8.880 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 505460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2241.688 E(kin)=6244.355 temperature=502.126 | | Etotal =-8486.042 grad(E)=34.408 E(BOND)=1912.840 E(ANGL)=1650.939 | | E(DIHE)=1321.784 E(IMPR)=140.419 E(VDW )=266.408 E(ELEC)=-13869.577 | | E(HARM)=0.000 E(CDIH)=16.686 E(NCS )=0.000 E(NOE )=74.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2213.404 E(kin)=6216.834 temperature=499.913 | | Etotal =-8430.237 grad(E)=34.936 E(BOND)=1945.433 E(ANGL)=1716.192 | | E(DIHE)=1332.012 E(IMPR)=140.717 E(VDW )=326.852 E(ELEC)=-13971.371 | | E(HARM)=0.000 E(CDIH)=11.256 E(NCS )=0.000 E(NOE )=68.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.579 E(kin)=38.030 temperature=3.058 | | Etotal =40.161 grad(E)=0.272 E(BOND)=33.799 E(ANGL)=22.612 | | E(DIHE)=8.965 E(IMPR)=6.501 E(VDW )=47.031 E(ELEC)=57.524 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=6.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1992.467 E(kin)=6223.001 temperature=500.409 | | Etotal =-8215.468 grad(E)=35.176 E(BOND)=1971.932 E(ANGL)=1748.156 | | E(DIHE)=1383.576 E(IMPR)=145.896 E(VDW )=427.101 E(ELEC)=-13968.767 | | E(HARM)=0.000 E(CDIH)=12.777 E(NCS )=0.000 E(NOE )=63.859 | | 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 1750 steps ----------------------- | E(kin)+E(total)=429.925 E(kin)=49.476 temperature=3.978 | | Etotal =427.396 grad(E)=0.675 E(BOND)=68.757 E(ANGL)=48.683 | | E(DIHE)=65.982 E(IMPR)=10.704 E(VDW )=105.640 E(ELEC)=270.534 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=8.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2072.445 E(kin)=6259.553 temperature=503.348 | | Etotal =-8331.998 grad(E)=35.170 E(BOND)=1934.935 E(ANGL)=1749.385 | | E(DIHE)=1316.127 E(IMPR)=131.055 E(VDW )=281.869 E(ELEC)=-13813.197 | | E(HARM)=0.000 E(CDIH)=8.623 E(NCS )=0.000 E(NOE )=59.206 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2132.122 E(kin)=6199.553 temperature=498.523 | | Etotal =-8331.675 grad(E)=35.045 E(BOND)=1945.402 E(ANGL)=1715.204 | | E(DIHE)=1334.344 E(IMPR)=143.166 E(VDW )=275.786 E(ELEC)=-13812.646 | | E(HARM)=0.000 E(CDIH)=9.308 E(NCS )=0.000 E(NOE )=57.760 | | 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)=48.760 E(kin)=37.979 temperature=3.054 | | Etotal =49.836 grad(E)=0.241 E(BOND)=34.154 E(ANGL)=33.510 | | E(DIHE)=9.738 E(IMPR)=7.101 E(VDW )=23.958 E(ELEC)=34.287 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=7.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1996.346 E(kin)=6222.350 temperature=500.356 | | Etotal =-8218.696 grad(E)=35.173 E(BOND)=1971.195 E(ANGL)=1747.241 | | E(DIHE)=1382.209 E(IMPR)=145.820 E(VDW )=422.898 E(ELEC)=-13964.430 | | E(HARM)=0.000 E(CDIH)=12.681 E(NCS )=0.000 E(NOE )=63.690 | | 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 1800 steps ----------------------- | E(kin)+E(total)=424.610 E(kin)=49.343 temperature=3.968 | | Etotal =421.933 grad(E)=0.667 E(BOND)=68.173 E(ANGL)=48.629 | | E(DIHE)=65.581 E(IMPR)=10.630 E(VDW )=107.164 E(ELEC)=268.042 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=8.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2157.812 E(kin)=6190.894 temperature=497.827 | | Etotal =-8348.706 grad(E)=35.396 E(BOND)=1997.031 E(ANGL)=1708.668 | | E(DIHE)=1327.087 E(IMPR)=138.903 E(VDW )=264.613 E(ELEC)=-13852.564 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=62.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2152.114 E(kin)=6226.619 temperature=500.699 | | Etotal =-8378.732 grad(E)=35.135 E(BOND)=1954.468 E(ANGL)=1736.936 | | E(DIHE)=1311.163 E(IMPR)=144.013 E(VDW )=270.464 E(ELEC)=-13878.922 | | E(HARM)=0.000 E(CDIH)=10.295 E(NCS )=0.000 E(NOE )=72.852 | | 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)=32.212 E(kin)=37.953 temperature=3.052 | | Etotal =40.810 grad(E)=0.267 E(BOND)=37.531 E(ANGL)=37.692 | | E(DIHE)=16.219 E(IMPR)=5.141 E(VDW )=18.857 E(ELEC)=25.660 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=8.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2000.556 E(kin)=6222.465 temperature=500.365 | | Etotal =-8223.022 grad(E)=35.172 E(BOND)=1970.743 E(ANGL)=1746.962 | | E(DIHE)=1380.289 E(IMPR)=145.771 E(VDW )=418.778 E(ELEC)=-13962.119 | | E(HARM)=0.000 E(CDIH)=12.616 E(NCS )=0.000 E(NOE )=63.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=419.628 E(kin)=49.075 temperature=3.946 | | Etotal =417.054 grad(E)=0.660 E(BOND)=67.582 E(ANGL)=48.394 | | E(DIHE)=65.760 E(IMPR)=10.523 E(VDW )=108.602 E(ELEC)=264.792 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=9.017 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 504862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2172.784 E(kin)=6166.222 temperature=495.843 | | Etotal =-8339.006 grad(E)=35.397 E(BOND)=2033.663 E(ANGL)=1823.382 | | E(DIHE)=1300.613 E(IMPR)=160.786 E(VDW )=285.181 E(ELEC)=-14016.850 | | E(HARM)=0.000 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=66.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2204.641 E(kin)=6219.653 temperature=500.139 | | Etotal =-8424.293 grad(E)=35.030 E(BOND)=1941.516 E(ANGL)=1734.110 | | E(DIHE)=1316.187 E(IMPR)=150.757 E(VDW )=253.635 E(ELEC)=-13893.649 | | E(HARM)=0.000 E(CDIH)=11.553 E(NCS )=0.000 E(NOE )=61.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.290 E(kin)=49.905 temperature=4.013 | | Etotal =64.125 grad(E)=0.311 E(BOND)=32.539 E(ANGL)=31.752 | | E(DIHE)=7.636 E(IMPR)=5.820 E(VDW )=38.370 E(ELEC)=49.774 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=5.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2005.927 E(kin)=6222.391 temperature=500.360 | | Etotal =-8228.318 grad(E)=35.168 E(BOND)=1969.974 E(ANGL)=1746.624 | | E(DIHE)=1378.602 E(IMPR)=145.902 E(VDW )=414.432 E(ELEC)=-13960.317 | | E(HARM)=0.000 E(CDIH)=12.588 E(NCS )=0.000 E(NOE )=63.876 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=415.427 E(kin)=49.099 temperature=3.948 | | Etotal =412.920 grad(E)=0.653 E(BOND)=67.059 E(ANGL)=48.074 | | E(DIHE)=65.707 E(IMPR)=10.457 E(VDW )=110.551 E(ELEC)=261.639 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=8.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2090.774 E(kin)=6120.314 temperature=492.151 | | Etotal =-8211.088 grad(E)=35.671 E(BOND)=2036.145 E(ANGL)=1796.862 | | E(DIHE)=1326.543 E(IMPR)=151.008 E(VDW )=245.453 E(ELEC)=-13833.185 | | E(HARM)=0.000 E(CDIH)=12.882 E(NCS )=0.000 E(NOE )=53.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2139.852 E(kin)=6207.747 temperature=499.182 | | Etotal =-8347.598 grad(E)=35.069 E(BOND)=1948.923 E(ANGL)=1756.563 | | E(DIHE)=1328.754 E(IMPR)=154.171 E(VDW )=230.472 E(ELEC)=-13845.765 | | E(HARM)=0.000 E(CDIH)=13.204 E(NCS )=0.000 E(NOE )=66.080 | | 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)=19.462 E(kin)=34.957 temperature=2.811 | | Etotal =42.643 grad(E)=0.297 E(BOND)=32.878 E(ANGL)=34.631 | | E(DIHE)=7.027 E(IMPR)=4.809 E(VDW )=27.035 E(ELEC)=61.257 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=6.066 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2009.361 E(kin)=6222.016 temperature=500.329 | | Etotal =-8231.377 grad(E)=35.165 E(BOND)=1969.434 E(ANGL)=1746.879 | | E(DIHE)=1377.324 E(IMPR)=146.114 E(VDW )=409.715 E(ELEC)=-13957.380 | | E(HARM)=0.000 E(CDIH)=12.604 E(NCS )=0.000 E(NOE )=63.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=410.624 E(kin)=48.843 temperature=3.928 | | Etotal =408.085 grad(E)=0.647 E(BOND)=66.486 E(ANGL)=47.803 | | E(DIHE)=65.346 E(IMPR)=10.433 E(VDW )=113.015 E(ELEC)=259.083 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=8.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2160.257 E(kin)=6169.596 temperature=496.114 | | Etotal =-8329.853 grad(E)=35.194 E(BOND)=1994.881 E(ANGL)=1748.657 | | E(DIHE)=1346.448 E(IMPR)=146.134 E(VDW )=249.535 E(ELEC)=-13905.410 | | E(HARM)=0.000 E(CDIH)=13.735 E(NCS )=0.000 E(NOE )=76.166 | | 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)=-2111.855 E(kin)=6226.278 temperature=500.672 | | Etotal =-8338.133 grad(E)=35.017 E(BOND)=1956.299 E(ANGL)=1752.959 | | E(DIHE)=1333.801 E(IMPR)=148.659 E(VDW )=244.311 E(ELEC)=-13854.471 | | E(HARM)=0.000 E(CDIH)=13.124 E(NCS )=0.000 E(NOE )=67.186 | | 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)=29.681 E(kin)=43.781 temperature=3.521 | | Etotal =53.311 grad(E)=0.418 E(BOND)=41.766 E(ANGL)=23.236 | | E(DIHE)=6.341 E(IMPR)=3.041 E(VDW )=15.951 E(ELEC)=37.096 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=9.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2011.923 E(kin)=6222.122 temperature=500.338 | | Etotal =-8234.046 grad(E)=35.162 E(BOND)=1969.106 E(ANGL)=1747.031 | | E(DIHE)=1376.235 E(IMPR)=146.178 E(VDW )=405.580 E(ELEC)=-13954.807 | | E(HARM)=0.000 E(CDIH)=12.617 E(NCS )=0.000 E(NOE )=64.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=405.802 E(kin)=48.727 temperature=3.918 | | Etotal =403.384 grad(E)=0.642 E(BOND)=66.013 E(ANGL)=47.354 | | E(DIHE)=64.888 E(IMPR)=10.321 E(VDW )=114.570 E(ELEC)=256.395 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=8.934 | | E(COUP)=0.000 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] : 24.59143 -5.35616 -0.84518 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: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4172 SELRPN: 0 atoms have been selected out of 4172 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 4172 SELRPN: 695 atoms have been selected out of 4172 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 4172 SELRPN: 695 atoms have been selected out of 4172 SELRPN: 695 atoms have been selected out of 4172 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 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 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 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 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 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 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 81 atoms have been selected out of 4172 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : 0.00555 -0.04378 0.05136 ang. mom. [amu A/ps] : 27367.52884 218353.07967 142737.72349 kin. ener. [Kcal/mol] : 1.14289 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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 10539 exclusions, 3543 interactions(1-4) and 6996 GB exclusions NBONDS: found 507498 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)=-1196.161 E(kin)=6162.646 temperature=495.555 | | Etotal =-7358.807 grad(E)=34.676 E(BOND)=1958.744 E(ANGL)=1799.755 | | E(DIHE)=2244.079 E(IMPR)=204.588 E(VDW )=249.535 E(ELEC)=-13905.410 | | E(HARM)=0.000 E(CDIH)=13.735 E(NCS )=0.000 E(NOE )=76.166 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 507499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1185.886 E(kin)=6311.061 temperature=507.490 | | Etotal =-7496.947 grad(E)=34.900 E(BOND)=1978.221 E(ANGL)=1689.540 | | E(DIHE)=2088.197 E(IMPR)=169.373 E(VDW )=249.206 E(ELEC)=-13742.250 | | E(HARM)=0.000 E(CDIH)=14.037 E(NCS )=0.000 E(NOE )=56.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1202.300 E(kin)=6220.944 temperature=500.243 | | Etotal =-7423.245 grad(E)=35.196 E(BOND)=1930.751 E(ANGL)=1783.032 | | E(DIHE)=2144.561 E(IMPR)=183.422 E(VDW )=250.168 E(ELEC)=-13801.001 | | E(HARM)=0.000 E(CDIH)=15.835 E(NCS )=0.000 E(NOE )=69.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.287 E(kin)=54.166 temperature=4.356 | | Etotal =58.953 grad(E)=0.384 E(BOND)=34.754 E(ANGL)=38.989 | | E(DIHE)=42.337 E(IMPR)=10.590 E(VDW )=26.503 E(ELEC)=52.338 | | E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=13.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1285.340 E(kin)=6192.582 temperature=497.962 | | Etotal =-7477.922 grad(E)=34.849 E(BOND)=1918.700 E(ANGL)=1780.371 | | E(DIHE)=2087.510 E(IMPR)=178.207 E(VDW )=274.734 E(ELEC)=-13794.958 | | E(HARM)=0.000 E(CDIH)=15.199 E(NCS )=0.000 E(NOE )=62.314 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1258.121 E(kin)=6226.483 temperature=500.689 | | Etotal =-7484.604 grad(E)=35.102 E(BOND)=1913.059 E(ANGL)=1748.385 | | E(DIHE)=2088.535 E(IMPR)=173.948 E(VDW )=227.235 E(ELEC)=-13718.860 | | E(HARM)=0.000 E(CDIH)=15.224 E(NCS )=0.000 E(NOE )=67.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.545 E(kin)=54.041 temperature=4.346 | | Etotal =54.319 grad(E)=0.470 E(BOND)=36.865 E(ANGL)=38.210 | | E(DIHE)=7.243 E(IMPR)=5.744 E(VDW )=30.379 E(ELEC)=42.131 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=6.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1230.211 E(kin)=6223.714 temperature=500.466 | | Etotal =-7453.925 grad(E)=35.149 E(BOND)=1921.905 E(ANGL)=1765.709 | | E(DIHE)=2116.548 E(IMPR)=178.685 E(VDW )=238.701 E(ELEC)=-13759.930 | | E(HARM)=0.000 E(CDIH)=15.530 E(NCS )=0.000 E(NOE )=68.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=38.921 E(kin)=54.174 temperature=4.356 | | Etotal =64.453 grad(E)=0.432 E(BOND)=36.901 E(ANGL)=42.311 | | E(DIHE)=41.318 E(IMPR)=9.747 E(VDW )=30.727 E(ELEC)=62.801 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=10.939 | | 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 506791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1312.985 E(kin)=6189.098 temperature=497.682 | | Etotal =-7502.083 grad(E)=35.265 E(BOND)=1875.375 E(ANGL)=1786.163 | | E(DIHE)=2077.012 E(IMPR)=178.632 E(VDW )=341.108 E(ELEC)=-13836.721 | | E(HARM)=0.000 E(CDIH)=16.946 E(NCS )=0.000 E(NOE )=59.401 | | 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)=-1354.582 E(kin)=6222.670 temperature=500.382 | | Etotal =-7577.253 grad(E)=34.990 E(BOND)=1915.112 E(ANGL)=1755.730 | | E(DIHE)=2070.218 E(IMPR)=170.466 E(VDW )=303.817 E(ELEC)=-13876.402 | | E(HARM)=0.000 E(CDIH)=11.857 E(NCS )=0.000 E(NOE )=71.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.480 E(kin)=59.095 temperature=4.752 | | Etotal =71.982 grad(E)=0.503 E(BOND)=37.383 E(ANGL)=45.808 | | E(DIHE)=13.132 E(IMPR)=6.799 E(VDW )=28.435 E(ELEC)=52.130 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=10.639 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1271.668 E(kin)=6223.366 temperature=500.438 | | Etotal =-7495.034 grad(E)=35.096 E(BOND)=1919.641 E(ANGL)=1762.383 | | E(DIHE)=2101.105 E(IMPR)=175.946 E(VDW )=260.406 E(ELEC)=-13798.754 | | E(HARM)=0.000 E(CDIH)=14.306 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 150 steps ----------------------- | E(kin)+E(total)=72.778 E(kin)=55.865 temperature=4.492 | | Etotal =88.750 grad(E)=0.463 E(BOND)=37.201 E(ANGL)=43.761 | | E(DIHE)=40.897 E(IMPR)=9.683 E(VDW )=42.909 E(ELEC)=80.930 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=10.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1274.373 E(kin)=6243.595 temperature=502.065 | | Etotal =-7517.967 grad(E)=35.527 E(BOND)=1902.702 E(ANGL)=1778.503 | | E(DIHE)=2058.018 E(IMPR)=188.514 E(VDW )=302.549 E(ELEC)=-13828.309 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=75.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1291.568 E(kin)=6215.977 temperature=499.844 | | Etotal =-7507.545 grad(E)=35.114 E(BOND)=1920.671 E(ANGL)=1762.235 | | E(DIHE)=2054.516 E(IMPR)=178.018 E(VDW )=335.134 E(ELEC)=-13837.847 | | E(HARM)=0.000 E(CDIH)=12.756 E(NCS )=0.000 E(NOE )=66.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.885 E(kin)=49.971 temperature=4.018 | | Etotal =54.686 grad(E)=0.536 E(BOND)=30.089 E(ANGL)=37.422 | | E(DIHE)=8.616 E(IMPR)=3.706 E(VDW )=12.808 E(ELEC)=34.862 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=7.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1276.643 E(kin)=6221.519 temperature=500.289 | | Etotal =-7498.162 grad(E)=35.100 E(BOND)=1919.898 E(ANGL)=1762.346 | | E(DIHE)=2089.458 E(IMPR)=176.464 E(VDW )=279.088 E(ELEC)=-13808.527 | | E(HARM)=0.000 E(CDIH)=13.918 E(NCS )=0.000 E(NOE )=69.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=64.311 E(kin)=54.545 temperature=4.386 | | Etotal =81.758 grad(E)=0.482 E(BOND)=35.559 E(ANGL)=42.266 | | E(DIHE)=40.987 E(IMPR)=8.635 E(VDW )=49.688 E(ELEC)=74.180 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=10.213 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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 4172 SELRPN: 695 atoms have been selected out of 4172 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 4172 SELRPN: 695 atoms have been selected out of 4172 SELRPN: 695 atoms have been selected out of 4172 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 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 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 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 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 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 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 81 atoms have been selected out of 4172 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : -0.00087 -0.02168 -0.02962 ang. mom. [amu A/ps] : 118436.26802 194234.98166 -23292.93213 kin. ener. [Kcal/mol] : 0.33598 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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)=-1423.554 E(kin)=6005.371 temperature=482.908 | | Etotal =-7428.925 grad(E)=35.087 E(BOND)=1869.118 E(ANGL)=1825.724 | | E(DIHE)=2058.018 E(IMPR)=263.920 E(VDW )=302.549 E(ELEC)=-13828.309 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=75.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1922.993 E(kin)=5926.684 temperature=476.581 | | Etotal =-7849.677 grad(E)=34.252 E(BOND)=1794.137 E(ANGL)=1646.428 | | E(DIHE)=2066.864 E(IMPR)=202.960 E(VDW )=331.786 E(ELEC)=-13966.770 | | E(HARM)=0.000 E(CDIH)=9.380 E(NCS )=0.000 E(NOE )=65.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1704.257 E(kin)=5966.868 temperature=479.812 | | Etotal =-7671.125 grad(E)=34.876 E(BOND)=1872.559 E(ANGL)=1723.535 | | E(DIHE)=2051.904 E(IMPR)=215.750 E(VDW )=310.616 E(ELEC)=-13929.626 | | E(HARM)=0.000 E(CDIH)=10.710 E(NCS )=0.000 E(NOE )=73.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.630 E(kin)=36.435 temperature=2.930 | | Etotal =145.648 grad(E)=0.286 E(BOND)=40.879 E(ANGL)=51.140 | | E(DIHE)=10.934 E(IMPR)=15.164 E(VDW )=13.880 E(ELEC)=73.757 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=6.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1936.085 E(kin)=5900.823 temperature=474.501 | | Etotal =-7836.909 grad(E)=34.609 E(BOND)=1826.904 E(ANGL)=1663.019 | | E(DIHE)=2068.087 E(IMPR)=200.903 E(VDW )=376.864 E(ELEC)=-14050.627 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=72.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1908.273 E(kin)=5908.517 temperature=475.120 | | Etotal =-7816.790 grad(E)=34.555 E(BOND)=1847.013 E(ANGL)=1708.040 | | E(DIHE)=2049.536 E(IMPR)=206.314 E(VDW )=339.087 E(ELEC)=-14048.124 | | E(HARM)=0.000 E(CDIH)=10.892 E(NCS )=0.000 E(NOE )=70.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.334 E(kin)=32.299 temperature=2.597 | | Etotal =33.371 grad(E)=0.145 E(BOND)=42.942 E(ANGL)=31.249 | | E(DIHE)=13.726 E(IMPR)=5.202 E(VDW )=17.457 E(ELEC)=46.181 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=7.002 | | 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)=-1806.265 E(kin)=5937.692 temperature=477.466 | | Etotal =-7743.957 grad(E)=34.716 E(BOND)=1859.786 E(ANGL)=1715.787 | | E(DIHE)=2050.720 E(IMPR)=211.032 E(VDW )=324.851 E(ELEC)=-13988.875 | | E(HARM)=0.000 E(CDIH)=10.801 E(NCS )=0.000 E(NOE )=71.940 | | 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 100 steps ----------------------- | E(kin)+E(total)=150.395 E(kin)=45.129 temperature=3.629 | | Etotal =128.328 grad(E)=0.278 E(BOND)=43.826 E(ANGL)=43.081 | | E(DIHE)=12.465 E(IMPR)=12.278 E(VDW )=21.245 E(ELEC)=85.422 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=6.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1942.229 E(kin)=5877.132 temperature=472.596 | | Etotal =-7819.361 grad(E)=34.457 E(BOND)=1820.426 E(ANGL)=1725.996 | | E(DIHE)=2044.199 E(IMPR)=216.742 E(VDW )=323.336 E(ELEC)=-14042.236 | | E(HARM)=0.000 E(CDIH)=11.317 E(NCS )=0.000 E(NOE )=80.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1988.899 E(kin)=5906.567 temperature=474.963 | | Etotal =-7895.466 grad(E)=34.476 E(BOND)=1843.886 E(ANGL)=1719.559 | | E(DIHE)=2041.463 E(IMPR)=210.291 E(VDW )=286.495 E(ELEC)=-14074.810 | | E(HARM)=0.000 E(CDIH)=11.665 E(NCS )=0.000 E(NOE )=65.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.498 E(kin)=39.034 temperature=3.139 | | Etotal =49.239 grad(E)=0.168 E(BOND)=36.155 E(ANGL)=23.933 | | E(DIHE)=9.814 E(IMPR)=8.276 E(VDW )=26.109 E(ELEC)=28.599 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=5.943 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1867.143 E(kin)=5927.317 temperature=476.632 | | Etotal =-7794.460 grad(E)=34.636 E(BOND)=1854.486 E(ANGL)=1717.044 | | E(DIHE)=2047.634 E(IMPR)=210.785 E(VDW )=312.066 E(ELEC)=-14017.520 | | E(HARM)=0.000 E(CDIH)=11.089 E(NCS )=0.000 E(NOE )=69.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.288 E(kin)=45.617 temperature=3.668 | | Etotal =129.953 grad(E)=0.271 E(BOND)=42.100 E(ANGL)=37.834 | | E(DIHE)=12.439 E(IMPR)=11.111 E(VDW )=29.242 E(ELEC)=82.330 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=7.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1924.651 E(kin)=5924.680 temperature=476.420 | | Etotal =-7849.331 grad(E)=34.327 E(BOND)=1833.564 E(ANGL)=1702.684 | | E(DIHE)=2048.869 E(IMPR)=220.528 E(VDW )=395.544 E(ELEC)=-14132.810 | | E(HARM)=0.000 E(CDIH)=10.634 E(NCS )=0.000 E(NOE )=71.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1898.942 E(kin)=5906.058 temperature=474.922 | | Etotal =-7805.000 grad(E)=34.580 E(BOND)=1852.499 E(ANGL)=1739.867 | | E(DIHE)=2051.788 E(IMPR)=222.815 E(VDW )=363.176 E(ELEC)=-14116.881 | | E(HARM)=0.000 E(CDIH)=10.220 E(NCS )=0.000 E(NOE )=71.516 | | 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)=31.317 E(kin)=33.647 temperature=2.706 | | Etotal =42.810 grad(E)=0.193 E(BOND)=44.153 E(ANGL)=29.849 | | E(DIHE)=8.680 E(IMPR)=8.350 E(VDW )=29.502 E(ELEC)=46.857 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=11.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1875.093 E(kin)=5922.002 temperature=476.204 | | Etotal =-7797.095 grad(E)=34.622 E(BOND)=1853.989 E(ANGL)=1722.750 | | E(DIHE)=2048.673 E(IMPR)=213.793 E(VDW )=324.843 E(ELEC)=-14042.360 | | E(HARM)=0.000 E(CDIH)=10.872 E(NCS )=0.000 E(NOE )=70.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.668 E(kin)=43.914 temperature=3.531 | | Etotal =114.651 grad(E)=0.255 E(BOND)=42.631 E(ANGL)=37.336 | | E(DIHE)=11.753 E(IMPR)=11.711 E(VDW )=36.725 E(ELEC)=86.509 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=8.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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 4172 SELRPN: 695 atoms have been selected out of 4172 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 4172 SELRPN: 695 atoms have been selected out of 4172 SELRPN: 695 atoms have been selected out of 4172 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 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 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 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 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 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 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 81 atoms have been selected out of 4172 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : 0.00174 0.01190 0.05863 ang. mom. [amu A/ps] :-160352.72017 21260.09953-115004.00017 kin. ener. [Kcal/mol] : 0.89306 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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)=-2196.942 E(kin)=5547.612 temperature=446.099 | | Etotal =-7744.554 grad(E)=33.945 E(BOND)=1801.248 E(ANGL)=1751.566 | | E(DIHE)=2048.869 E(IMPR)=308.739 E(VDW )=395.544 E(ELEC)=-14132.810 | | E(HARM)=0.000 E(CDIH)=10.634 E(NCS )=0.000 E(NOE )=71.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2583.679 E(kin)=5649.038 temperature=454.255 | | Etotal =-8232.717 grad(E)=33.150 E(BOND)=1679.146 E(ANGL)=1709.556 | | E(DIHE)=2058.622 E(IMPR)=259.956 E(VDW )=299.535 E(ELEC)=-14319.515 | | E(HARM)=0.000 E(CDIH)=14.548 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2392.541 E(kin)=5645.845 temperature=453.998 | | Etotal =-8038.386 grad(E)=33.519 E(BOND)=1790.202 E(ANGL)=1659.952 | | E(DIHE)=2053.020 E(IMPR)=256.637 E(VDW )=340.250 E(ELEC)=-14216.777 | | E(HARM)=0.000 E(CDIH)=11.672 E(NCS )=0.000 E(NOE )=66.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.221 E(kin)=33.274 temperature=2.676 | | Etotal =131.868 grad(E)=0.309 E(BOND)=47.439 E(ANGL)=33.357 | | E(DIHE)=8.045 E(IMPR)=15.123 E(VDW )=22.717 E(ELEC)=98.761 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=8.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2567.949 E(kin)=5555.000 temperature=446.693 | | Etotal =-8122.949 grad(E)=33.703 E(BOND)=1744.688 E(ANGL)=1673.073 | | E(DIHE)=2084.682 E(IMPR)=252.008 E(VDW )=356.026 E(ELEC)=-14301.546 | | E(HARM)=0.000 E(CDIH)=8.436 E(NCS )=0.000 E(NOE )=59.685 | | 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)=-2575.932 E(kin)=5592.774 temperature=449.730 | | Etotal =-8168.706 grad(E)=33.259 E(BOND)=1774.412 E(ANGL)=1633.222 | | E(DIHE)=2070.091 E(IMPR)=244.720 E(VDW )=349.132 E(ELEC)=-14317.760 | | E(HARM)=0.000 E(CDIH)=11.255 E(NCS )=0.000 E(NOE )=66.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.232 E(kin)=31.033 temperature=2.495 | | Etotal =33.247 grad(E)=0.297 E(BOND)=40.568 E(ANGL)=27.418 | | E(DIHE)=12.434 E(IMPR)=3.460 E(VDW )=43.992 E(ELEC)=60.740 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=8.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2484.237 E(kin)=5619.309 temperature=451.864 | | Etotal =-8103.546 grad(E)=33.389 E(BOND)=1782.307 E(ANGL)=1646.587 | | E(DIHE)=2061.555 E(IMPR)=250.678 E(VDW )=344.691 E(ELEC)=-14267.269 | | E(HARM)=0.000 E(CDIH)=11.464 E(NCS )=0.000 E(NOE )=66.440 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.839 E(kin)=41.704 temperature=3.354 | | Etotal =116.160 grad(E)=0.329 E(BOND)=44.838 E(ANGL)=33.329 | | E(DIHE)=13.510 E(IMPR)=12.484 E(VDW )=35.290 E(ELEC)=96.285 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=8.544 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 504315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2615.940 E(kin)=5605.011 temperature=450.714 | | Etotal =-8220.951 grad(E)=33.081 E(BOND)=1663.897 E(ANGL)=1665.492 | | E(DIHE)=2062.060 E(IMPR)=224.877 E(VDW )=340.386 E(ELEC)=-14237.065 | | E(HARM)=0.000 E(CDIH)=11.158 E(NCS )=0.000 E(NOE )=48.245 | | 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)=-2601.417 E(kin)=5602.585 temperature=450.519 | | Etotal =-8204.002 grad(E)=33.204 E(BOND)=1764.973 E(ANGL)=1598.311 | | E(DIHE)=2072.580 E(IMPR)=240.677 E(VDW )=381.398 E(ELEC)=-14337.648 | | E(HARM)=0.000 E(CDIH)=11.941 E(NCS )=0.000 E(NOE )=63.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.736 E(kin)=40.539 temperature=3.260 | | Etotal =47.266 grad(E)=0.399 E(BOND)=51.253 E(ANGL)=38.075 | | E(DIHE)=10.992 E(IMPR)=11.981 E(VDW )=31.358 E(ELEC)=35.341 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=7.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2523.297 E(kin)=5613.734 temperature=451.416 | | Etotal =-8137.031 grad(E)=33.328 E(BOND)=1776.529 E(ANGL)=1630.495 | | E(DIHE)=2065.230 E(IMPR)=247.345 E(VDW )=356.927 E(ELEC)=-14290.728 | | E(HARM)=0.000 E(CDIH)=11.623 E(NCS )=0.000 E(NOE )=65.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.253 E(kin)=42.065 temperature=3.383 | | Etotal =109.465 grad(E)=0.365 E(BOND)=47.777 E(ANGL)=41.734 | | E(DIHE)=13.747 E(IMPR)=13.190 E(VDW )=38.177 E(ELEC)=87.736 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=8.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2751.574 E(kin)=5613.063 temperature=451.362 | | Etotal =-8364.637 grad(E)=32.994 E(BOND)=1671.334 E(ANGL)=1605.935 | | E(DIHE)=2068.581 E(IMPR)=246.975 E(VDW )=400.338 E(ELEC)=-14440.537 | | E(HARM)=0.000 E(CDIH)=14.070 E(NCS )=0.000 E(NOE )=68.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2675.780 E(kin)=5613.181 temperature=451.371 | | Etotal =-8288.961 grad(E)=33.116 E(BOND)=1764.205 E(ANGL)=1608.902 | | E(DIHE)=2066.463 E(IMPR)=231.818 E(VDW )=347.424 E(ELEC)=-14380.157 | | E(HARM)=0.000 E(CDIH)=12.522 E(NCS )=0.000 E(NOE )=59.862 | | 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 50 steps ----------------------- | E(kin)+E(total)=43.438 E(kin)=36.286 temperature=2.918 | | Etotal =58.014 grad(E)=0.290 E(BOND)=54.391 E(ANGL)=38.940 | | E(DIHE)=5.236 E(IMPR)=9.762 E(VDW )=45.792 E(ELEC)=91.941 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=10.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2561.418 E(kin)=5613.596 temperature=451.405 | | Etotal =-8175.014 grad(E)=33.275 E(BOND)=1773.448 E(ANGL)=1625.097 | | E(DIHE)=2065.538 E(IMPR)=243.463 E(VDW )=354.551 E(ELEC)=-14313.086 | | E(HARM)=0.000 E(CDIH)=11.847 E(NCS )=0.000 E(NOE )=64.127 | | 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 200 steps ----------------------- | E(kin)+E(total)=125.928 E(kin)=40.698 temperature=3.273 | | Etotal =118.980 grad(E)=0.360 E(BOND)=49.800 E(ANGL)=42.104 | | E(DIHE)=12.201 E(IMPR)=14.125 E(VDW )=40.426 E(ELEC)=96.881 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=9.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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 4172 SELRPN: 695 atoms have been selected out of 4172 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 4172 SELRPN: 695 atoms have been selected out of 4172 SELRPN: 695 atoms have been selected out of 4172 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 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 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 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 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 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 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 81 atoms have been selected out of 4172 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : -0.04212 -0.00199 0.02018 ang. mom. [amu A/ps] :-116726.59935 -75639.77990 49576.56896 kin. ener. [Kcal/mol] : 0.54483 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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)=-2985.822 E(kin)=5262.823 temperature=423.198 | | Etotal =-8248.644 grad(E)=32.684 E(BOND)=1640.991 E(ANGL)=1653.481 | | E(DIHE)=2068.581 E(IMPR)=345.765 E(VDW )=400.338 E(ELEC)=-14440.537 | | E(HARM)=0.000 E(CDIH)=14.070 E(NCS )=0.000 E(NOE )=68.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3246.702 E(kin)=5341.748 temperature=429.545 | | Etotal =-8588.450 grad(E)=32.414 E(BOND)=1639.132 E(ANGL)=1531.131 | | E(DIHE)=2050.537 E(IMPR)=261.301 E(VDW )=272.318 E(ELEC)=-14411.192 | | E(HARM)=0.000 E(CDIH)=13.525 E(NCS )=0.000 E(NOE )=54.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3136.146 E(kin)=5319.668 temperature=427.769 | | Etotal =-8455.814 grad(E)=32.475 E(BOND)=1733.472 E(ANGL)=1538.207 | | E(DIHE)=2055.446 E(IMPR)=269.613 E(VDW )=329.318 E(ELEC)=-14451.123 | | E(HARM)=0.000 E(CDIH)=9.735 E(NCS )=0.000 E(NOE )=59.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.435 E(kin)=37.301 temperature=2.999 | | Etotal =73.510 grad(E)=0.230 E(BOND)=44.189 E(ANGL)=34.099 | | E(DIHE)=8.995 E(IMPR)=21.002 E(VDW )=33.154 E(ELEC)=39.522 | | E(HARM)=0.000 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=5.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3315.288 E(kin)=5286.684 temperature=425.117 | | Etotal =-8601.972 grad(E)=32.295 E(BOND)=1706.550 E(ANGL)=1484.576 | | E(DIHE)=2055.113 E(IMPR)=258.927 E(VDW )=438.923 E(ELEC)=-14613.576 | | E(HARM)=0.000 E(CDIH)=5.808 E(NCS )=0.000 E(NOE )=61.708 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3272.344 E(kin)=5292.125 temperature=425.554 | | Etotal =-8564.469 grad(E)=32.281 E(BOND)=1724.707 E(ANGL)=1495.440 | | E(DIHE)=2051.787 E(IMPR)=257.854 E(VDW )=338.195 E(ELEC)=-14515.361 | | E(HARM)=0.000 E(CDIH)=11.172 E(NCS )=0.000 E(NOE )=71.738 | | 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)=17.453 E(kin)=31.493 temperature=2.532 | | Etotal =36.775 grad(E)=0.180 E(BOND)=34.539 E(ANGL)=19.189 | | E(DIHE)=10.324 E(IMPR)=13.361 E(VDW )=39.915 E(ELEC)=46.074 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=7.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3204.245 E(kin)=5305.897 temperature=426.662 | | Etotal =-8510.141 grad(E)=32.378 E(BOND)=1729.090 E(ANGL)=1516.823 | | E(DIHE)=2053.616 E(IMPR)=263.733 E(VDW )=333.757 E(ELEC)=-14483.242 | | E(HARM)=0.000 E(CDIH)=10.453 E(NCS )=0.000 E(NOE )=65.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=86.949 E(kin)=37.165 temperature=2.989 | | Etotal =79.558 grad(E)=0.229 E(BOND)=39.900 E(ANGL)=34.968 | | E(DIHE)=9.854 E(IMPR)=18.557 E(VDW )=36.958 E(ELEC)=53.610 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=8.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3325.634 E(kin)=5295.857 temperature=425.854 | | Etotal =-8621.491 grad(E)=32.335 E(BOND)=1728.628 E(ANGL)=1551.972 | | E(DIHE)=2045.916 E(IMPR)=239.715 E(VDW )=427.296 E(ELEC)=-14695.884 | | E(HARM)=0.000 E(CDIH)=11.326 E(NCS )=0.000 E(NOE )=69.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3330.037 E(kin)=5287.057 temperature=425.147 | | Etotal =-8617.094 grad(E)=32.172 E(BOND)=1725.197 E(ANGL)=1486.138 | | E(DIHE)=2069.761 E(IMPR)=255.364 E(VDW )=438.575 E(ELEC)=-14668.989 | | E(HARM)=0.000 E(CDIH)=9.472 E(NCS )=0.000 E(NOE )=67.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.593 E(kin)=34.597 temperature=2.782 | | Etotal =33.573 grad(E)=0.154 E(BOND)=35.563 E(ANGL)=35.568 | | E(DIHE)=12.066 E(IMPR)=6.769 E(VDW )=9.472 E(ELEC)=35.285 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=5.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3246.175 E(kin)=5299.617 temperature=426.157 | | Etotal =-8545.792 grad(E)=32.309 E(BOND)=1727.792 E(ANGL)=1506.595 | | E(DIHE)=2058.998 E(IMPR)=260.943 E(VDW )=368.696 E(ELEC)=-14545.158 | | E(HARM)=0.000 E(CDIH)=10.126 E(NCS )=0.000 E(NOE )=66.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=92.884 E(kin)=37.399 temperature=3.007 | | Etotal =84.483 grad(E)=0.229 E(BOND)=38.553 E(ANGL)=38.028 | | E(DIHE)=13.084 E(IMPR)=16.138 E(VDW )=58.155 E(ELEC)=99.990 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=7.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3282.415 E(kin)=5276.665 temperature=424.311 | | Etotal =-8559.080 grad(E)=32.114 E(BOND)=1741.775 E(ANGL)=1498.472 | | E(DIHE)=2056.918 E(IMPR)=259.124 E(VDW )=479.905 E(ELEC)=-14671.054 | | E(HARM)=0.000 E(CDIH)=6.986 E(NCS )=0.000 E(NOE )=68.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3343.432 E(kin)=5278.827 temperature=424.485 | | Etotal =-8622.259 grad(E)=32.139 E(BOND)=1716.027 E(ANGL)=1499.395 | | E(DIHE)=2044.247 E(IMPR)=257.641 E(VDW )=444.360 E(ELEC)=-14658.105 | | E(HARM)=0.000 E(CDIH)=10.706 E(NCS )=0.000 E(NOE )=63.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.396 E(kin)=31.764 temperature=2.554 | | Etotal =43.156 grad(E)=0.153 E(BOND)=32.480 E(ANGL)=26.658 | | E(DIHE)=7.548 E(IMPR)=5.546 E(VDW )=17.992 E(ELEC)=24.080 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=4.295 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3270.489 E(kin)=5294.419 temperature=425.739 | | Etotal =-8564.909 grad(E)=32.267 E(BOND)=1724.851 E(ANGL)=1504.795 | | E(DIHE)=2055.310 E(IMPR)=260.118 E(VDW )=387.612 E(ELEC)=-14573.395 | | E(HARM)=0.000 E(CDIH)=10.271 E(NCS )=0.000 E(NOE )=65.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=91.613 E(kin)=37.179 temperature=2.990 | | Etotal =83.156 grad(E)=0.225 E(BOND)=37.475 E(ANGL)=35.664 | | E(DIHE)=13.544 E(IMPR)=14.320 E(VDW )=60.753 E(ELEC)=100.177 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=7.307 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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 4172 SELRPN: 695 atoms have been selected out of 4172 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 4172 SELRPN: 695 atoms have been selected out of 4172 SELRPN: 695 atoms have been selected out of 4172 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 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 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 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 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 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 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 81 atoms have been selected out of 4172 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : 0.00301 0.07550 0.04948 ang. mom. [amu A/ps] : -38418.89765 98716.83620 2833.16854 kin. ener. [Kcal/mol] : 2.03339 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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)=-3360.710 E(kin)=5081.587 temperature=408.624 | | Etotal =-8442.297 grad(E)=31.874 E(BOND)=1711.475 E(ANGL)=1541.907 | | E(DIHE)=2056.918 E(IMPR)=362.774 E(VDW )=479.905 E(ELEC)=-14671.054 | | E(HARM)=0.000 E(CDIH)=6.986 E(NCS )=0.000 E(NOE )=68.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3861.435 E(kin)=5004.174 temperature=402.399 | | Etotal =-8865.609 grad(E)=30.898 E(BOND)=1632.455 E(ANGL)=1450.980 | | E(DIHE)=2048.206 E(IMPR)=270.714 E(VDW )=350.178 E(ELEC)=-14688.297 | | E(HARM)=0.000 E(CDIH)=9.879 E(NCS )=0.000 E(NOE )=60.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3681.792 E(kin)=5034.282 temperature=404.820 | | Etotal =-8716.074 grad(E)=31.471 E(BOND)=1652.352 E(ANGL)=1497.395 | | E(DIHE)=2050.963 E(IMPR)=290.660 E(VDW )=405.005 E(ELEC)=-14687.558 | | E(HARM)=0.000 E(CDIH)=10.336 E(NCS )=0.000 E(NOE )=64.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.713 E(kin)=45.078 temperature=3.625 | | Etotal =132.210 grad(E)=0.416 E(BOND)=34.220 E(ANGL)=38.255 | | E(DIHE)=5.499 E(IMPR)=27.918 E(VDW )=45.986 E(ELEC)=26.832 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=5.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3922.905 E(kin)=4976.695 temperature=400.190 | | Etotal =-8899.600 grad(E)=30.787 E(BOND)=1674.719 E(ANGL)=1404.686 | | E(DIHE)=2072.183 E(IMPR)=265.967 E(VDW )=491.712 E(ELEC)=-14869.154 | | E(HARM)=0.000 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=54.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3866.680 E(kin)=4980.939 temperature=400.531 | | Etotal =-8847.619 grad(E)=31.191 E(BOND)=1639.515 E(ANGL)=1444.512 | | E(DIHE)=2066.184 E(IMPR)=261.353 E(VDW )=434.186 E(ELEC)=-14768.222 | | E(HARM)=0.000 E(CDIH)=9.565 E(NCS )=0.000 E(NOE )=65.288 | | 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)=21.224 E(kin)=41.685 temperature=3.352 | | Etotal =48.893 grad(E)=0.401 E(BOND)=27.439 E(ANGL)=33.862 | | E(DIHE)=7.432 E(IMPR)=11.214 E(VDW )=37.545 E(ELEC)=71.212 | | E(HARM)=0.000 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=7.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3774.236 E(kin)=5007.610 temperature=402.676 | | Etotal =-8781.846 grad(E)=31.331 E(BOND)=1645.934 E(ANGL)=1470.954 | | E(DIHE)=2058.574 E(IMPR)=276.006 E(VDW )=419.595 E(ELEC)=-14727.890 | | E(HARM)=0.000 E(CDIH)=9.950 E(NCS )=0.000 E(NOE )=65.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.549 E(kin)=50.953 temperature=4.097 | | Etotal =119.419 grad(E)=0.432 E(BOND)=31.672 E(ANGL)=44.768 | | E(DIHE)=10.033 E(IMPR)=25.833 E(VDW )=44.442 E(ELEC)=67.248 | | E(HARM)=0.000 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=6.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4049.568 E(kin)=4978.569 temperature=400.340 | | Etotal =-9028.137 grad(E)=30.809 E(BOND)=1592.899 E(ANGL)=1431.216 | | E(DIHE)=2058.088 E(IMPR)=243.712 E(VDW )=448.305 E(ELEC)=-14878.281 | | E(HARM)=0.000 E(CDIH)=8.986 E(NCS )=0.000 E(NOE )=66.938 | | 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)=-4027.422 E(kin)=4990.242 temperature=401.279 | | Etotal =-9017.664 grad(E)=30.974 E(BOND)=1627.258 E(ANGL)=1426.891 | | E(DIHE)=2067.541 E(IMPR)=259.768 E(VDW )=446.074 E(ELEC)=-14921.528 | | E(HARM)=0.000 E(CDIH)=8.968 E(NCS )=0.000 E(NOE )=67.363 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.176 E(kin)=45.202 temperature=3.635 | | Etotal =60.937 grad(E)=0.511 E(BOND)=31.505 E(ANGL)=33.258 | | E(DIHE)=9.557 E(IMPR)=9.975 E(VDW )=22.261 E(ELEC)=26.510 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=9.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3858.631 E(kin)=5001.821 temperature=402.210 | | Etotal =-8860.452 grad(E)=31.212 E(BOND)=1639.709 E(ANGL)=1456.266 | | E(DIHE)=2061.563 E(IMPR)=270.593 E(VDW )=428.421 E(ELEC)=-14792.436 | | E(HARM)=0.000 E(CDIH)=9.623 E(NCS )=0.000 E(NOE )=65.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.958 E(kin)=49.789 temperature=4.004 | | Etotal =151.996 grad(E)=0.490 E(BOND)=32.820 E(ANGL)=46.220 | | E(DIHE)=10.743 E(IMPR)=23.166 E(VDW )=40.469 E(ELEC)=107.617 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=7.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4155.289 E(kin)=4959.539 temperature=398.810 | | Etotal =-9114.828 grad(E)=31.055 E(BOND)=1592.183 E(ANGL)=1415.316 | | E(DIHE)=2079.335 E(IMPR)=251.623 E(VDW )=564.998 E(ELEC)=-15080.136 | | E(HARM)=0.000 E(CDIH)=8.468 E(NCS )=0.000 E(NOE )=53.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4111.955 E(kin)=4988.251 temperature=401.119 | | Etotal =-9100.206 grad(E)=30.878 E(BOND)=1614.775 E(ANGL)=1433.701 | | E(DIHE)=2062.208 E(IMPR)=259.098 E(VDW )=491.276 E(ELEC)=-15032.036 | | E(HARM)=0.000 E(CDIH)=8.366 E(NCS )=0.000 E(NOE )=62.405 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.359 E(kin)=38.049 temperature=3.060 | | Etotal =54.596 grad(E)=0.465 E(BOND)=33.799 E(ANGL)=33.017 | | E(DIHE)=7.376 E(IMPR)=10.594 E(VDW )=38.326 E(ELEC)=61.968 | | E(HARM)=0.000 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=8.915 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3921.962 E(kin)=4998.428 temperature=401.937 | | Etotal =-8920.391 grad(E)=31.128 E(BOND)=1633.475 E(ANGL)=1450.625 | | E(DIHE)=2061.724 E(IMPR)=267.720 E(VDW )=444.135 E(ELEC)=-14852.336 | | E(HARM)=0.000 E(CDIH)=9.309 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.475 E(kin)=47.494 temperature=3.819 | | Etotal =169.853 grad(E)=0.505 E(BOND)=34.785 E(ANGL)=44.387 | | E(DIHE)=10.012 E(IMPR)=21.338 E(VDW )=48.335 E(ELEC)=142.864 | | E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=8.075 | | 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] : 24.59143 -5.35616 -0.84518 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 4172 SELRPN: 695 atoms have been selected out of 4172 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 4172 SELRPN: 695 atoms have been selected out of 4172 SELRPN: 695 atoms have been selected out of 4172 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 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 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 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 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 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 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 81 atoms have been selected out of 4172 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : 0.01163 -0.04342 -0.04465 ang. mom. [amu A/ps] : -1072.56042 123487.07815 -81881.00482 kin. ener. [Kcal/mol] : 1.00064 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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)=-4357.271 E(kin)=4641.373 temperature=373.226 | | Etotal =-8998.644 grad(E)=30.864 E(BOND)=1565.648 E(ANGL)=1457.385 | | E(DIHE)=2079.335 E(IMPR)=352.272 E(VDW )=564.998 E(ELEC)=-15080.136 | | E(HARM)=0.000 E(CDIH)=8.468 E(NCS )=0.000 E(NOE )=53.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4603.405 E(kin)=4611.094 temperature=370.791 | | Etotal =-9214.499 grad(E)=30.598 E(BOND)=1547.194 E(ANGL)=1395.401 | | E(DIHE)=2060.101 E(IMPR)=295.195 E(VDW )=432.300 E(ELEC)=-15023.450 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=73.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4502.251 E(kin)=4693.536 temperature=377.420 | | Etotal =-9195.787 grad(E)=30.247 E(BOND)=1578.833 E(ANGL)=1376.856 | | E(DIHE)=2063.288 E(IMPR)=297.510 E(VDW )=437.655 E(ELEC)=-15026.311 | | E(HARM)=0.000 E(CDIH)=10.033 E(NCS )=0.000 E(NOE )=66.350 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.271 E(kin)=43.049 temperature=3.462 | | Etotal =86.330 grad(E)=0.462 E(BOND)=32.139 E(ANGL)=40.641 | | E(DIHE)=15.183 E(IMPR)=17.796 E(VDW )=42.296 E(ELEC)=31.928 | | E(HARM)=0.000 E(CDIH)=2.536 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 | ------------------------------------------------------------------------------- NBONDS: found 513286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4731.425 E(kin)=4647.019 temperature=373.680 | | Etotal =-9378.444 grad(E)=30.291 E(BOND)=1576.546 E(ANGL)=1349.428 | | E(DIHE)=2045.111 E(IMPR)=275.895 E(VDW )=565.459 E(ELEC)=-15255.052 | | E(HARM)=0.000 E(CDIH)=9.929 E(NCS )=0.000 E(NOE )=54.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4670.198 E(kin)=4679.494 temperature=376.291 | | Etotal =-9349.692 grad(E)=29.992 E(BOND)=1562.704 E(ANGL)=1377.098 | | E(DIHE)=2054.220 E(IMPR)=283.432 E(VDW )=504.482 E(ELEC)=-15210.761 | | E(HARM)=0.000 E(CDIH)=9.135 E(NCS )=0.000 E(NOE )=69.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.900 E(kin)=32.613 temperature=2.622 | | Etotal =58.128 grad(E)=0.294 E(BOND)=31.391 E(ANGL)=34.414 | | E(DIHE)=9.412 E(IMPR)=8.193 E(VDW )=51.524 E(ELEC)=85.219 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=7.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4586.225 E(kin)=4686.515 temperature=376.855 | | Etotal =-9272.740 grad(E)=30.120 E(BOND)=1570.768 E(ANGL)=1376.977 | | E(DIHE)=2058.754 E(IMPR)=290.471 E(VDW )=471.068 E(ELEC)=-15118.536 | | E(HARM)=0.000 E(CDIH)=9.584 E(NCS )=0.000 E(NOE )=68.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.465 E(kin)=38.829 temperature=3.122 | | Etotal =106.478 grad(E)=0.408 E(BOND)=32.775 E(ANGL)=37.657 | | E(DIHE)=13.420 E(IMPR)=15.539 E(VDW )=57.778 E(ELEC)=112.456 | | E(HARM)=0.000 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=9.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4757.394 E(kin)=4679.568 temperature=376.297 | | Etotal =-9436.962 grad(E)=29.745 E(BOND)=1511.081 E(ANGL)=1312.981 | | E(DIHE)=2068.159 E(IMPR)=248.965 E(VDW )=488.580 E(ELEC)=-15133.151 | | E(HARM)=0.000 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=58.991 | | 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)=-4767.284 E(kin)=4667.007 temperature=375.287 | | Etotal =-9434.291 grad(E)=29.785 E(BOND)=1550.691 E(ANGL)=1324.611 | | E(DIHE)=2046.843 E(IMPR)=272.608 E(VDW )=570.100 E(ELEC)=-15267.686 | | E(HARM)=0.000 E(CDIH)=9.826 E(NCS )=0.000 E(NOE )=58.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.512 E(kin)=33.657 temperature=2.706 | | Etotal =33.020 grad(E)=0.292 E(BOND)=29.008 E(ANGL)=24.799 | | E(DIHE)=9.860 E(IMPR)=9.669 E(VDW )=36.714 E(ELEC)=53.735 | | E(HARM)=0.000 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=3.611 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4646.578 E(kin)=4680.012 temperature=376.333 | | Etotal =-9326.590 grad(E)=30.008 E(BOND)=1564.076 E(ANGL)=1359.522 | | E(DIHE)=2054.784 E(IMPR)=284.517 E(VDW )=504.079 E(ELEC)=-15168.253 | | E(HARM)=0.000 E(CDIH)=9.664 E(NCS )=0.000 E(NOE )=65.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.869 E(kin)=38.305 temperature=3.080 | | Etotal =117.139 grad(E)=0.405 E(BOND)=32.957 E(ANGL)=41.949 | | E(DIHE)=13.565 E(IMPR)=16.219 E(VDW )=69.672 E(ELEC)=119.736 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=8.889 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 515996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4774.514 E(kin)=4685.374 temperature=376.764 | | Etotal =-9459.887 grad(E)=29.474 E(BOND)=1503.066 E(ANGL)=1340.744 | | E(DIHE)=2044.876 E(IMPR)=278.567 E(VDW )=421.144 E(ELEC)=-15116.432 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=63.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4743.039 E(kin)=4665.250 temperature=375.146 | | Etotal =-9408.289 grad(E)=29.839 E(BOND)=1553.665 E(ANGL)=1321.845 | | E(DIHE)=2057.379 E(IMPR)=268.946 E(VDW )=462.228 E(ELEC)=-15145.480 | | E(HARM)=0.000 E(CDIH)=8.515 E(NCS )=0.000 E(NOE )=64.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.591 E(kin)=28.898 temperature=2.324 | | Etotal =35.107 grad(E)=0.305 E(BOND)=33.854 E(ANGL)=30.636 | | E(DIHE)=9.575 E(IMPR)=10.389 E(VDW )=27.502 E(ELEC)=26.477 | | E(HARM)=0.000 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=6.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4670.693 E(kin)=4676.322 temperature=376.036 | | Etotal =-9347.015 grad(E)=29.966 E(BOND)=1561.473 E(ANGL)=1350.102 | | E(DIHE)=2055.432 E(IMPR)=280.624 E(VDW )=493.616 E(ELEC)=-15162.560 | | E(HARM)=0.000 E(CDIH)=9.377 E(NCS )=0.000 E(NOE )=64.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.494 E(kin)=36.744 temperature=2.955 | | Etotal =108.862 grad(E)=0.389 E(BOND)=33.489 E(ANGL)=42.668 | | E(DIHE)=12.735 E(IMPR)=16.423 E(VDW )=64.484 E(ELEC)=105.000 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=8.373 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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 4172 SELRPN: 695 atoms have been selected out of 4172 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 4172 SELRPN: 695 atoms have been selected out of 4172 SELRPN: 695 atoms have been selected out of 4172 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 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 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 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 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 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 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 81 atoms have been selected out of 4172 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : 0.02221 -0.02025 -0.02694 ang. mom. [amu A/ps] : 60584.55156 97820.69757 137788.06561 kin. ener. [Kcal/mol] : 0.40611 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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)=-4956.832 E(kin)=4373.604 temperature=351.693 | | Etotal =-9330.436 grad(E)=29.437 E(BOND)=1478.349 E(ANGL)=1383.486 | | E(DIHE)=2044.876 E(IMPR)=389.994 E(VDW )=421.144 E(ELEC)=-15116.432 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=63.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5308.169 E(kin)=4437.697 temperature=356.847 | | Etotal =-9745.866 grad(E)=28.285 E(BOND)=1432.197 E(ANGL)=1284.676 | | E(DIHE)=2036.655 E(IMPR)=271.733 E(VDW )=502.707 E(ELEC)=-15330.477 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=51.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5170.493 E(kin)=4396.556 temperature=353.539 | | Etotal =-9567.049 grad(E)=28.751 E(BOND)=1486.635 E(ANGL)=1305.921 | | E(DIHE)=2041.378 E(IMPR)=290.445 E(VDW )=440.521 E(ELEC)=-15208.159 | | E(HARM)=0.000 E(CDIH)=9.729 E(NCS )=0.000 E(NOE )=66.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.480 E(kin)=32.978 temperature=2.652 | | Etotal =93.224 grad(E)=0.281 E(BOND)=30.296 E(ANGL)=24.134 | | E(DIHE)=6.763 E(IMPR)=26.452 E(VDW )=34.634 E(ELEC)=63.684 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=9.884 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 518001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5424.996 E(kin)=4347.471 temperature=349.592 | | Etotal =-9772.468 grad(E)=28.647 E(BOND)=1493.093 E(ANGL)=1271.721 | | E(DIHE)=2048.339 E(IMPR)=245.840 E(VDW )=611.828 E(ELEC)=-15508.078 | | E(HARM)=0.000 E(CDIH)=7.137 E(NCS )=0.000 E(NOE )=57.653 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5386.947 E(kin)=4365.663 temperature=351.055 | | Etotal =-9752.610 grad(E)=28.415 E(BOND)=1467.953 E(ANGL)=1275.295 | | E(DIHE)=2047.940 E(IMPR)=261.550 E(VDW )=540.558 E(ELEC)=-15416.479 | | E(HARM)=0.000 E(CDIH)=10.808 E(NCS )=0.000 E(NOE )=59.766 | | 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)=31.559 E(kin)=38.180 temperature=3.070 | | Etotal =42.704 grad(E)=0.231 E(BOND)=28.311 E(ANGL)=22.691 | | E(DIHE)=9.451 E(IMPR)=12.083 E(VDW )=35.385 E(ELEC)=49.590 | | E(HARM)=0.000 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=5.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5278.720 E(kin)=4381.110 temperature=352.297 | | Etotal =-9659.829 grad(E)=28.583 E(BOND)=1477.294 E(ANGL)=1290.608 | | E(DIHE)=2044.659 E(IMPR)=275.997 E(VDW )=490.539 E(ELEC)=-15312.319 | | E(HARM)=0.000 E(CDIH)=10.268 E(NCS )=0.000 E(NOE )=63.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.534 E(kin)=38.874 temperature=3.126 | | Etotal =117.751 grad(E)=0.307 E(BOND)=30.772 E(ANGL)=27.985 | | E(DIHE)=8.849 E(IMPR)=25.131 E(VDW )=61.055 E(ELEC)=118.772 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=8.745 | | 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 518840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5496.667 E(kin)=4308.721 temperature=346.476 | | Etotal =-9805.388 grad(E)=28.533 E(BOND)=1466.573 E(ANGL)=1240.861 | | E(DIHE)=2048.613 E(IMPR)=264.193 E(VDW )=474.888 E(ELEC)=-15377.183 | | E(HARM)=0.000 E(CDIH)=8.112 E(NCS )=0.000 E(NOE )=68.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5470.667 E(kin)=4360.341 temperature=350.627 | | Etotal =-9831.008 grad(E)=28.310 E(BOND)=1454.072 E(ANGL)=1243.839 | | E(DIHE)=2045.131 E(IMPR)=258.560 E(VDW )=555.390 E(ELEC)=-15456.156 | | E(HARM)=0.000 E(CDIH)=7.755 E(NCS )=0.000 E(NOE )=60.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.131 E(kin)=29.033 temperature=2.335 | | Etotal =29.063 grad(E)=0.205 E(BOND)=29.582 E(ANGL)=21.865 | | E(DIHE)=7.175 E(IMPR)=8.777 E(VDW )=49.106 E(ELEC)=53.325 | | E(HARM)=0.000 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=2.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5342.702 E(kin)=4374.187 temperature=351.740 | | Etotal =-9716.889 grad(E)=28.492 E(BOND)=1469.553 E(ANGL)=1275.018 | | E(DIHE)=2044.816 E(IMPR)=270.185 E(VDW )=512.156 E(ELEC)=-15360.265 | | E(HARM)=0.000 E(CDIH)=9.431 E(NCS )=0.000 E(NOE )=62.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.405 E(kin)=37.206 temperature=2.992 | | Etotal =126.636 grad(E)=0.306 E(BOND)=32.293 E(ANGL)=34.169 | | E(DIHE)=8.331 E(IMPR)=22.678 E(VDW )=64.988 E(ELEC)=122.270 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=7.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5511.112 E(kin)=4348.757 temperature=349.695 | | Etotal =-9859.869 grad(E)=28.173 E(BOND)=1464.659 E(ANGL)=1242.963 | | E(DIHE)=2060.378 E(IMPR)=284.536 E(VDW )=497.917 E(ELEC)=-15472.822 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=58.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5493.019 E(kin)=4354.692 temperature=350.173 | | Etotal =-9847.711 grad(E)=28.266 E(BOND)=1461.100 E(ANGL)=1260.877 | | E(DIHE)=2059.896 E(IMPR)=254.748 E(VDW )=519.877 E(ELEC)=-15472.224 | | E(HARM)=0.000 E(CDIH)=8.935 E(NCS )=0.000 E(NOE )=59.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.290 E(kin)=19.375 temperature=1.558 | | Etotal =23.010 grad(E)=0.194 E(BOND)=20.807 E(ANGL)=24.753 | | E(DIHE)=8.805 E(IMPR)=12.746 E(VDW )=24.171 E(ELEC)=37.493 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=7.540 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5380.281 E(kin)=4369.313 temperature=351.348 | | Etotal =-9749.595 grad(E)=28.436 E(BOND)=1467.440 E(ANGL)=1271.483 | | E(DIHE)=2048.586 E(IMPR)=266.326 E(VDW )=514.086 E(ELEC)=-15388.255 | | E(HARM)=0.000 E(CDIH)=9.307 E(NCS )=0.000 E(NOE )=61.432 | | 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 200 steps ----------------------- | E(kin)+E(total)=138.820 E(kin)=34.689 temperature=2.789 | | Etotal =123.971 grad(E)=0.299 E(BOND)=30.062 E(ANGL)=32.655 | | E(DIHE)=10.681 E(IMPR)=21.703 E(VDW )=57.662 E(ELEC)=117.958 | | E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=7.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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 4172 SELRPN: 695 atoms have been selected out of 4172 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 4172 SELRPN: 695 atoms have been selected out of 4172 SELRPN: 695 atoms have been selected out of 4172 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 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 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 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 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 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 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 81 atoms have been selected out of 4172 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : -0.01494 0.05497 0.04256 ang. mom. [amu A/ps] : 136953.75301 108129.15835-109973.59795 kin. ener. [Kcal/mol] : 1.26046 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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)=-5641.814 E(kin)=4088.010 temperature=328.728 | | Etotal =-9729.824 grad(E)=28.220 E(BOND)=1440.137 E(ANGL)=1283.716 | | E(DIHE)=2060.378 E(IMPR)=398.351 E(VDW )=497.917 E(ELEC)=-15472.822 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=58.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6028.296 E(kin)=4073.780 temperature=327.584 | | Etotal =-10102.076 grad(E)=27.252 E(BOND)=1377.179 E(ANGL)=1196.633 | | E(DIHE)=2060.761 E(IMPR)=251.480 E(VDW )=557.281 E(ELEC)=-15620.689 | | E(HARM)=0.000 E(CDIH)=10.473 E(NCS )=0.000 E(NOE )=64.807 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5880.734 E(kin)=4088.944 temperature=328.803 | | Etotal =-9969.678 grad(E)=27.722 E(BOND)=1412.508 E(ANGL)=1251.711 | | E(DIHE)=2057.460 E(IMPR)=281.344 E(VDW )=508.181 E(ELEC)=-15552.439 | | E(HARM)=0.000 E(CDIH)=10.770 E(NCS )=0.000 E(NOE )=60.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.824 E(kin)=30.942 temperature=2.488 | | Etotal =107.182 grad(E)=0.299 E(BOND)=34.055 E(ANGL)=36.463 | | E(DIHE)=7.323 E(IMPR)=29.542 E(VDW )=23.353 E(ELEC)=65.303 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=4.690 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 522861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6192.876 E(kin)=4113.910 temperature=330.811 | | Etotal =-10306.785 grad(E)=26.831 E(BOND)=1370.672 E(ANGL)=1151.104 | | E(DIHE)=2073.541 E(IMPR)=255.348 E(VDW )=560.414 E(ELEC)=-15786.522 | | E(HARM)=0.000 E(CDIH)=6.748 E(NCS )=0.000 E(NOE )=61.910 | | 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)=-6088.141 E(kin)=4062.501 temperature=326.677 | | Etotal =-10150.642 grad(E)=27.400 E(BOND)=1394.927 E(ANGL)=1201.837 | | E(DIHE)=2059.727 E(IMPR)=255.864 E(VDW )=604.160 E(ELEC)=-15739.734 | | E(HARM)=0.000 E(CDIH)=9.789 E(NCS )=0.000 E(NOE )=62.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.558 E(kin)=28.100 temperature=2.260 | | Etotal =61.554 grad(E)=0.284 E(BOND)=26.569 E(ANGL)=30.767 | | E(DIHE)=10.969 E(IMPR)=8.300 E(VDW )=32.969 E(ELEC)=43.241 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=4.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5984.437 E(kin)=4075.723 temperature=327.740 | | Etotal =-10060.160 grad(E)=27.561 E(BOND)=1403.717 E(ANGL)=1226.774 | | E(DIHE)=2058.594 E(IMPR)=268.604 E(VDW )=556.171 E(ELEC)=-15646.087 | | E(HARM)=0.000 E(CDIH)=10.279 E(NCS )=0.000 E(NOE )=61.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.730 E(kin)=32.377 temperature=2.604 | | Etotal =125.799 grad(E)=0.333 E(BOND)=31.783 E(ANGL)=41.952 | | E(DIHE)=9.394 E(IMPR)=25.162 E(VDW )=55.850 E(ELEC)=108.798 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=4.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6268.238 E(kin)=4040.887 temperature=324.939 | | Etotal =-10309.126 grad(E)=27.266 E(BOND)=1360.843 E(ANGL)=1179.519 | | E(DIHE)=2055.512 E(IMPR)=266.888 E(VDW )=695.495 E(ELEC)=-15939.741 | | E(HARM)=0.000 E(CDIH)=9.276 E(NCS )=0.000 E(NOE )=63.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6244.995 E(kin)=4049.504 temperature=325.632 | | Etotal =-10294.499 grad(E)=27.155 E(BOND)=1389.299 E(ANGL)=1186.418 | | E(DIHE)=2063.877 E(IMPR)=256.938 E(VDW )=649.595 E(ELEC)=-15912.116 | | E(HARM)=0.000 E(CDIH)=9.984 E(NCS )=0.000 E(NOE )=61.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.734 E(kin)=26.467 temperature=2.128 | | Etotal =28.369 grad(E)=0.250 E(BOND)=28.765 E(ANGL)=21.765 | | E(DIHE)=9.025 E(IMPR)=14.891 E(VDW )=32.376 E(ELEC)=48.373 | | E(HARM)=0.000 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=7.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6071.290 E(kin)=4066.983 temperature=327.037 | | Etotal =-10138.273 grad(E)=27.426 E(BOND)=1398.911 E(ANGL)=1213.322 | | E(DIHE)=2060.355 E(IMPR)=264.715 E(VDW )=587.312 E(ELEC)=-15734.763 | | E(HARM)=0.000 E(CDIH)=10.181 E(NCS )=0.000 E(NOE )=61.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.434 E(kin)=32.941 temperature=2.649 | | Etotal =151.729 grad(E)=0.363 E(BOND)=31.550 E(ANGL)=41.147 | | E(DIHE)=9.601 E(IMPR)=22.940 E(VDW )=66.094 E(ELEC)=156.200 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=5.787 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 525976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6359.976 E(kin)=4055.829 temperature=326.140 | | Etotal =-10415.805 grad(E)=27.025 E(BOND)=1347.184 E(ANGL)=1195.842 | | E(DIHE)=2063.952 E(IMPR)=244.924 E(VDW )=694.226 E(ELEC)=-16050.239 | | E(HARM)=0.000 E(CDIH)=12.390 E(NCS )=0.000 E(NOE )=75.915 | | 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)=-6322.470 E(kin)=4053.410 temperature=325.946 | | Etotal =-10375.879 grad(E)=27.049 E(BOND)=1390.194 E(ANGL)=1162.003 | | E(DIHE)=2062.914 E(IMPR)=255.206 E(VDW )=744.450 E(ELEC)=-16062.065 | | E(HARM)=0.000 E(CDIH)=10.624 E(NCS )=0.000 E(NOE )=60.794 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.035 E(kin)=26.573 temperature=2.137 | | Etotal =30.327 grad(E)=0.202 E(BOND)=32.828 E(ANGL)=25.674 | | E(DIHE)=4.127 E(IMPR)=9.777 E(VDW )=46.313 E(ELEC)=48.473 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=7.535 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6134.085 E(kin)=4063.590 temperature=326.764 | | Etotal =-10197.675 grad(E)=27.332 E(BOND)=1396.732 E(ANGL)=1200.492 | | E(DIHE)=2060.994 E(IMPR)=262.338 E(VDW )=626.597 E(ELEC)=-15816.589 | | E(HARM)=0.000 E(CDIH)=10.292 E(NCS )=0.000 E(NOE )=61.469 | | 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 200 steps ----------------------- | E(kin)+E(total)=181.626 E(kin)=32.014 temperature=2.574 | | Etotal =167.577 grad(E)=0.368 E(BOND)=32.097 E(ANGL)=43.914 | | E(DIHE)=8.639 E(IMPR)=20.869 E(VDW )=91.882 E(ELEC)=197.414 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=6.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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 4172 SELRPN: 695 atoms have been selected out of 4172 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 4172 SELRPN: 695 atoms have been selected out of 4172 SELRPN: 695 atoms have been selected out of 4172 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 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 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 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 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 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 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 81 atoms have been selected out of 4172 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : 0.01690 0.02634 -0.05187 ang. mom. [amu A/ps] : 23954.35133 71661.26186 125783.89404 kin. ener. [Kcal/mol] : 0.91487 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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)=-6585.845 E(kin)=3717.246 temperature=298.914 | | Etotal =-10303.091 grad(E)=27.127 E(BOND)=1325.467 E(ANGL)=1235.205 | | E(DIHE)=2063.952 E(IMPR)=339.993 E(VDW )=694.226 E(ELEC)=-16050.239 | | E(HARM)=0.000 E(CDIH)=12.390 E(NCS )=0.000 E(NOE )=75.915 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 528452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6917.196 E(kin)=3746.003 temperature=301.226 | | Etotal =-10663.200 grad(E)=26.484 E(BOND)=1334.189 E(ANGL)=1110.332 | | E(DIHE)=2070.530 E(IMPR)=223.641 E(VDW )=707.182 E(ELEC)=-16179.143 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=63.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6767.874 E(kin)=3772.457 temperature=303.354 | | Etotal =-10540.331 grad(E)=27.071 E(BOND)=1357.937 E(ANGL)=1133.767 | | E(DIHE)=2072.730 E(IMPR)=249.608 E(VDW )=687.970 E(ELEC)=-16117.776 | | E(HARM)=0.000 E(CDIH)=9.452 E(NCS )=0.000 E(NOE )=65.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.744 E(kin)=35.525 temperature=2.857 | | Etotal =111.258 grad(E)=0.351 E(BOND)=36.241 E(ANGL)=28.786 | | E(DIHE)=6.336 E(IMPR)=26.247 E(VDW )=20.646 E(ELEC)=48.629 | | E(HARM)=0.000 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=5.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7015.505 E(kin)=3740.323 temperature=300.770 | | Etotal =-10755.829 grad(E)=26.498 E(BOND)=1325.484 E(ANGL)=1060.991 | | E(DIHE)=2085.411 E(IMPR)=233.560 E(VDW )=630.762 E(ELEC)=-16151.717 | | E(HARM)=0.000 E(CDIH)=14.257 E(NCS )=0.000 E(NOE )=45.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6936.190 E(kin)=3742.643 temperature=300.956 | | Etotal =-10678.833 grad(E)=26.811 E(BOND)=1348.029 E(ANGL)=1134.860 | | E(DIHE)=2078.084 E(IMPR)=223.120 E(VDW )=692.231 E(ELEC)=-16223.169 | | E(HARM)=0.000 E(CDIH)=9.435 E(NCS )=0.000 E(NOE )=58.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.887 E(kin)=32.507 temperature=2.614 | | Etotal =49.439 grad(E)=0.267 E(BOND)=29.245 E(ANGL)=29.964 | | E(DIHE)=9.425 E(IMPR)=6.635 E(VDW )=32.137 E(ELEC)=32.587 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=8.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6852.032 E(kin)=3757.550 temperature=302.155 | | Etotal =-10609.582 grad(E)=26.941 E(BOND)=1352.983 E(ANGL)=1134.314 | | E(DIHE)=2075.407 E(IMPR)=236.364 E(VDW )=690.100 E(ELEC)=-16170.473 | | E(HARM)=0.000 E(CDIH)=9.444 E(NCS )=0.000 E(NOE )=62.279 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.156 E(kin)=37.169 temperature=2.989 | | Etotal =110.485 grad(E)=0.338 E(BOND)=33.300 E(ANGL)=29.386 | | E(DIHE)=8.465 E(IMPR)=23.278 E(VDW )=27.094 E(ELEC)=67.010 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=8.199 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 530215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6938.647 E(kin)=3757.852 temperature=302.179 | | Etotal =-10696.499 grad(E)=26.318 E(BOND)=1344.364 E(ANGL)=1070.493 | | E(DIHE)=2087.589 E(IMPR)=224.184 E(VDW )=711.607 E(ELEC)=-16204.282 | | E(HARM)=0.000 E(CDIH)=7.293 E(NCS )=0.000 E(NOE )=62.252 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6982.665 E(kin)=3721.141 temperature=299.227 | | Etotal =-10703.805 grad(E)=26.659 E(BOND)=1329.988 E(ANGL)=1108.455 | | E(DIHE)=2083.399 E(IMPR)=221.670 E(VDW )=660.768 E(ELEC)=-16173.800 | | E(HARM)=0.000 E(CDIH)=8.863 E(NCS )=0.000 E(NOE )=56.851 | | 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)=18.999 E(kin)=23.352 temperature=1.878 | | Etotal =31.810 grad(E)=0.296 E(BOND)=24.378 E(ANGL)=27.187 | | E(DIHE)=7.753 E(IMPR)=8.662 E(VDW )=25.877 E(ELEC)=28.534 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=10.166 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6895.576 E(kin)=3745.413 temperature=301.179 | | Etotal =-10640.990 grad(E)=26.847 E(BOND)=1345.318 E(ANGL)=1125.694 | | E(DIHE)=2078.071 E(IMPR)=231.466 E(VDW )=680.323 E(ELEC)=-16171.582 | | E(HARM)=0.000 E(CDIH)=9.250 E(NCS )=0.000 E(NOE )=60.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.663 E(kin)=37.382 temperature=3.006 | | Etotal =102.216 grad(E)=0.351 E(BOND)=32.479 E(ANGL)=31.155 | | E(DIHE)=9.055 E(IMPR)=20.838 E(VDW )=30.063 E(ELEC)=57.161 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=9.264 | | 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 531339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7075.744 E(kin)=3774.950 temperature=303.554 | | Etotal =-10850.694 grad(E)=26.153 E(BOND)=1320.513 E(ANGL)=1082.499 | | E(DIHE)=2047.902 E(IMPR)=222.150 E(VDW )=747.967 E(ELEC)=-16348.726 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=71.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7000.951 E(kin)=3748.419 temperature=301.421 | | Etotal =-10749.370 grad(E)=26.637 E(BOND)=1328.452 E(ANGL)=1113.122 | | E(DIHE)=2071.600 E(IMPR)=229.884 E(VDW )=733.118 E(ELEC)=-16292.840 | | E(HARM)=0.000 E(CDIH)=9.052 E(NCS )=0.000 E(NOE )=58.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.986 E(kin)=24.790 temperature=1.993 | | Etotal =46.770 grad(E)=0.371 E(BOND)=24.435 E(ANGL)=27.997 | | E(DIHE)=13.660 E(IMPR)=13.471 E(VDW )=13.656 E(ELEC)=34.384 | | E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=5.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6921.920 E(kin)=3746.165 temperature=301.239 | | Etotal =-10668.085 grad(E)=26.794 E(BOND)=1341.101 E(ANGL)=1122.551 | | E(DIHE)=2076.453 E(IMPR)=231.070 E(VDW )=693.522 E(ELEC)=-16201.896 | | E(HARM)=0.000 E(CDIH)=9.200 E(NCS )=0.000 E(NOE )=59.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.613 E(kin)=34.690 temperature=2.790 | | Etotal =102.885 grad(E)=0.367 E(BOND)=31.524 E(ANGL)=30.880 | | E(DIHE)=10.770 E(IMPR)=19.275 E(VDW )=35.314 E(ELEC)=74.182 | | E(HARM)=0.000 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=8.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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 4172 SELRPN: 695 atoms have been selected out of 4172 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 4172 SELRPN: 695 atoms have been selected out of 4172 SELRPN: 695 atoms have been selected out of 4172 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 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 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 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 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 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 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 81 atoms have been selected out of 4172 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : 0.01431 -0.01978 -0.02942 ang. mom. [amu A/ps] : -37622.10638 -49725.76112 71850.36000 kin. ener. [Kcal/mol] : 0.36433 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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)=-7377.710 E(kin)=3389.588 temperature=272.566 | | Etotal =-10767.298 grad(E)=26.296 E(BOND)=1297.860 E(ANGL)=1120.271 | | E(DIHE)=2047.902 E(IMPR)=290.426 E(VDW )=747.967 E(ELEC)=-16348.726 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=71.925 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 533048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7639.508 E(kin)=3442.247 temperature=276.800 | | Etotal =-11081.755 grad(E)=26.009 E(BOND)=1283.730 E(ANGL)=1042.118 | | E(DIHE)=2065.274 E(IMPR)=212.828 E(VDW )=692.099 E(ELEC)=-16457.384 | | E(HARM)=0.000 E(CDIH)=12.035 E(NCS )=0.000 E(NOE )=67.546 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7530.377 E(kin)=3453.719 temperature=277.723 | | Etotal =-10984.096 grad(E)=25.917 E(BOND)=1303.046 E(ANGL)=1056.004 | | E(DIHE)=2062.862 E(IMPR)=222.024 E(VDW )=708.719 E(ELEC)=-16411.071 | | E(HARM)=0.000 E(CDIH)=8.873 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.859 E(kin)=30.398 temperature=2.444 | | Etotal =89.403 grad(E)=0.345 E(BOND)=24.995 E(ANGL)=32.547 | | E(DIHE)=8.015 E(IMPR)=17.303 E(VDW )=17.585 E(ELEC)=36.090 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=7.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7713.964 E(kin)=3421.132 temperature=275.103 | | Etotal =-11135.096 grad(E)=25.904 E(BOND)=1291.584 E(ANGL)=1064.152 | | E(DIHE)=2056.191 E(IMPR)=228.206 E(VDW )=737.698 E(ELEC)=-16585.537 | | E(HARM)=0.000 E(CDIH)=14.869 E(NCS )=0.000 E(NOE )=57.742 | | 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)=-7701.455 E(kin)=3428.408 temperature=275.688 | | Etotal =-11129.864 grad(E)=25.641 E(BOND)=1290.295 E(ANGL)=1019.124 | | E(DIHE)=2058.518 E(IMPR)=210.560 E(VDW )=716.797 E(ELEC)=-16491.621 | | E(HARM)=0.000 E(CDIH)=8.842 E(NCS )=0.000 E(NOE )=57.621 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.739 E(kin)=28.572 temperature=2.298 | | Etotal =28.894 grad(E)=0.312 E(BOND)=20.701 E(ANGL)=21.228 | | E(DIHE)=9.312 E(IMPR)=13.211 E(VDW )=26.403 E(ELEC)=30.246 | | E(HARM)=0.000 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=7.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7615.916 E(kin)=3441.064 temperature=276.705 | | Etotal =-11056.980 grad(E)=25.779 E(BOND)=1296.671 E(ANGL)=1037.564 | | E(DIHE)=2060.690 E(IMPR)=216.292 E(VDW )=712.758 E(ELEC)=-16451.346 | | E(HARM)=0.000 E(CDIH)=8.857 E(NCS )=0.000 E(NOE )=61.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.163 E(kin)=32.099 temperature=2.581 | | Etotal =98.620 grad(E)=0.357 E(BOND)=23.818 E(ANGL)=33.091 | | E(DIHE)=8.955 E(IMPR)=16.426 E(VDW )=22.792 E(ELEC)=52.256 | | E(HARM)=0.000 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=8.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7800.723 E(kin)=3408.251 temperature=274.067 | | Etotal =-11208.974 grad(E)=25.510 E(BOND)=1293.181 E(ANGL)=1001.264 | | E(DIHE)=2079.183 E(IMPR)=207.620 E(VDW )=828.078 E(ELEC)=-16689.597 | | E(HARM)=0.000 E(CDIH)=10.134 E(NCS )=0.000 E(NOE )=61.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7772.189 E(kin)=3430.011 temperature=275.817 | | Etotal =-11202.200 grad(E)=25.519 E(BOND)=1278.607 E(ANGL)=1038.984 | | E(DIHE)=2069.053 E(IMPR)=208.178 E(VDW )=806.462 E(ELEC)=-16674.232 | | E(HARM)=0.000 E(CDIH)=10.847 E(NCS )=0.000 E(NOE )=59.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.971 E(kin)=24.481 temperature=1.969 | | Etotal =29.880 grad(E)=0.212 E(BOND)=19.712 E(ANGL)=19.468 | | E(DIHE)=9.011 E(IMPR)=10.633 E(VDW )=26.679 E(ELEC)=41.980 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=4.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7668.007 E(kin)=3437.380 temperature=276.409 | | Etotal =-11105.387 grad(E)=25.692 E(BOND)=1290.649 E(ANGL)=1038.038 | | E(DIHE)=2063.477 E(IMPR)=213.587 E(VDW )=743.993 E(ELEC)=-16525.641 | | E(HARM)=0.000 E(CDIH)=9.521 E(NCS )=0.000 E(NOE )=60.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.603 E(kin)=30.230 temperature=2.431 | | Etotal =107.089 grad(E)=0.339 E(BOND)=24.088 E(ANGL)=29.271 | | E(DIHE)=9.802 E(IMPR)=15.238 E(VDW )=50.346 E(ELEC)=115.963 | | E(HARM)=0.000 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=7.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7817.512 E(kin)=3433.144 temperature=276.069 | | Etotal =-11250.656 grad(E)=25.292 E(BOND)=1273.545 E(ANGL)=1013.345 | | E(DIHE)=2068.093 E(IMPR)=225.538 E(VDW )=740.073 E(ELEC)=-16650.929 | | E(HARM)=0.000 E(CDIH)=11.744 E(NCS )=0.000 E(NOE )=67.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7788.047 E(kin)=3421.858 temperature=275.161 | | Etotal =-11209.905 grad(E)=25.511 E(BOND)=1275.129 E(ANGL)=1012.703 | | E(DIHE)=2080.813 E(IMPR)=217.536 E(VDW )=778.902 E(ELEC)=-16651.600 | | E(HARM)=0.000 E(CDIH)=9.530 E(NCS )=0.000 E(NOE )=67.082 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.063 E(kin)=24.035 temperature=1.933 | | Etotal =26.450 grad(E)=0.229 E(BOND)=22.666 E(ANGL)=13.780 | | E(DIHE)=8.866 E(IMPR)=15.392 E(VDW )=22.105 E(ELEC)=23.180 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=4.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7698.017 E(kin)=3433.499 temperature=276.097 | | Etotal =-11131.516 grad(E)=25.647 E(BOND)=1286.769 E(ANGL)=1031.704 | | E(DIHE)=2067.811 E(IMPR)=214.575 E(VDW )=752.720 E(ELEC)=-16557.131 | | E(HARM)=0.000 E(CDIH)=9.523 E(NCS )=0.000 E(NOE )=62.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.685 E(kin)=29.580 temperature=2.379 | | Etotal =104.039 grad(E)=0.325 E(BOND)=24.673 E(ANGL)=28.468 | | E(DIHE)=12.168 E(IMPR)=15.372 E(VDW )=47.452 E(ELEC)=114.868 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=7.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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 4172 SELRPN: 695 atoms have been selected out of 4172 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 4172 SELRPN: 695 atoms have been selected out of 4172 SELRPN: 695 atoms have been selected out of 4172 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 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 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 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 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 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 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 81 atoms have been selected out of 4172 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : -0.02297 -0.00211 -0.01494 ang. mom. [amu A/ps] : 95922.77070 26427.03284 -26146.51914 kin. ener. [Kcal/mol] : 0.18834 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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)=-8003.512 E(kin)=3166.138 temperature=254.598 | | Etotal =-11169.650 grad(E)=25.623 E(BOND)=1253.880 E(ANGL)=1049.481 | | E(DIHE)=2068.093 E(IMPR)=290.073 E(VDW )=740.073 E(ELEC)=-16650.929 | | E(HARM)=0.000 E(CDIH)=11.744 E(NCS )=0.000 E(NOE )=67.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8359.025 E(kin)=3090.094 temperature=248.483 | | Etotal =-11449.119 grad(E)=25.328 E(BOND)=1259.957 E(ANGL)=995.488 | | E(DIHE)=2072.541 E(IMPR)=214.109 E(VDW )=790.782 E(ELEC)=-16859.944 | | E(HARM)=0.000 E(CDIH)=7.947 E(NCS )=0.000 E(NOE )=69.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8236.814 E(kin)=3151.615 temperature=253.430 | | Etotal =-11388.428 grad(E)=24.936 E(BOND)=1234.638 E(ANGL)=972.558 | | E(DIHE)=2079.535 E(IMPR)=221.518 E(VDW )=757.169 E(ELEC)=-16730.667 | | E(HARM)=0.000 E(CDIH)=11.144 E(NCS )=0.000 E(NOE )=65.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.182 E(kin)=33.307 temperature=2.678 | | Etotal =84.466 grad(E)=0.386 E(BOND)=26.725 E(ANGL)=27.037 | | E(DIHE)=7.626 E(IMPR)=14.874 E(VDW )=26.903 E(ELEC)=41.984 | | E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=5.016 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 536154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8581.626 E(kin)=3112.239 temperature=250.264 | | Etotal =-11693.865 grad(E)=24.645 E(BOND)=1229.548 E(ANGL)=918.596 | | E(DIHE)=2066.091 E(IMPR)=205.683 E(VDW )=845.937 E(ELEC)=-17026.862 | | E(HARM)=0.000 E(CDIH)=9.055 E(NCS )=0.000 E(NOE )=58.087 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8504.620 E(kin)=3136.873 temperature=252.245 | | Etotal =-11641.492 grad(E)=24.452 E(BOND)=1209.153 E(ANGL)=950.348 | | E(DIHE)=2070.769 E(IMPR)=206.288 E(VDW )=807.452 E(ELEC)=-16956.144 | | E(HARM)=0.000 E(CDIH)=8.084 E(NCS )=0.000 E(NOE )=62.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.874 E(kin)=27.357 temperature=2.200 | | Etotal =53.064 grad(E)=0.380 E(BOND)=17.809 E(ANGL)=25.696 | | E(DIHE)=9.566 E(IMPR)=7.266 E(VDW )=17.327 E(ELEC)=38.819 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=5.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8370.717 E(kin)=3144.244 temperature=252.837 | | Etotal =-11514.960 grad(E)=24.694 E(BOND)=1221.895 E(ANGL)=961.453 | | E(DIHE)=2075.152 E(IMPR)=213.903 E(VDW )=782.311 E(ELEC)=-16843.406 | | E(HARM)=0.000 E(CDIH)=9.614 E(NCS )=0.000 E(NOE )=64.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.165 E(kin)=31.356 temperature=2.521 | | Etotal =144.864 grad(E)=0.453 E(BOND)=26.040 E(ANGL)=28.617 | | E(DIHE)=9.698 E(IMPR)=13.964 E(VDW )=33.824 E(ELEC)=119.769 | | E(HARM)=0.000 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=5.511 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 537610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8577.121 E(kin)=3089.956 temperature=248.472 | | Etotal =-11667.077 grad(E)=24.764 E(BOND)=1238.240 E(ANGL)=922.519 | | E(DIHE)=2071.713 E(IMPR)=200.046 E(VDW )=856.265 E(ELEC)=-17022.003 | | E(HARM)=0.000 E(CDIH)=7.543 E(NCS )=0.000 E(NOE )=58.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8571.589 E(kin)=3107.846 temperature=249.910 | | Etotal =-11679.435 grad(E)=24.388 E(BOND)=1212.421 E(ANGL)=918.329 | | E(DIHE)=2071.555 E(IMPR)=198.645 E(VDW )=849.563 E(ELEC)=-16999.036 | | E(HARM)=0.000 E(CDIH)=9.801 E(NCS )=0.000 E(NOE )=59.288 | | 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)=8.164 E(kin)=23.649 temperature=1.902 | | Etotal =23.435 grad(E)=0.255 E(BOND)=20.421 E(ANGL)=20.133 | | E(DIHE)=7.516 E(IMPR)=7.470 E(VDW )=9.063 E(ELEC)=20.158 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=4.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8437.674 E(kin)=3132.111 temperature=251.862 | | Etotal =-11569.785 grad(E)=24.592 E(BOND)=1218.737 E(ANGL)=947.078 | | E(DIHE)=2073.953 E(IMPR)=208.817 E(VDW )=804.728 E(ELEC)=-16895.282 | | E(HARM)=0.000 E(CDIH)=9.676 E(NCS )=0.000 E(NOE )=62.507 | | 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)=160.866 E(kin)=33.709 temperature=2.711 | | Etotal =142.074 grad(E)=0.424 E(BOND)=24.718 E(ANGL)=33.081 | | E(DIHE)=9.187 E(IMPR)=14.154 E(VDW )=42.370 E(ELEC)=122.805 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=5.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8627.759 E(kin)=3126.129 temperature=251.381 | | Etotal =-11753.888 grad(E)=24.181 E(BOND)=1205.391 E(ANGL)=927.608 | | E(DIHE)=2060.526 E(IMPR)=190.562 E(VDW )=797.672 E(ELEC)=-17014.410 | | E(HARM)=0.000 E(CDIH)=10.602 E(NCS )=0.000 E(NOE )=68.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8630.476 E(kin)=3115.931 temperature=250.561 | | Etotal =-11746.407 grad(E)=24.201 E(BOND)=1199.439 E(ANGL)=920.204 | | E(DIHE)=2063.897 E(IMPR)=198.920 E(VDW )=842.571 E(ELEC)=-17045.081 | | E(HARM)=0.000 E(CDIH)=9.441 E(NCS )=0.000 E(NOE )=64.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.611 E(kin)=27.652 temperature=2.224 | | Etotal =31.596 grad(E)=0.305 E(BOND)=21.109 E(ANGL)=19.839 | | E(DIHE)=4.782 E(IMPR)=7.073 E(VDW )=21.415 E(ELEC)=34.374 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=5.890 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8485.875 E(kin)=3128.066 temperature=251.536 | | Etotal =-11613.941 grad(E)=24.494 E(BOND)=1213.913 E(ANGL)=940.360 | | E(DIHE)=2071.439 E(IMPR)=206.343 E(VDW )=814.189 E(ELEC)=-16932.732 | | E(HARM)=0.000 E(CDIH)=9.617 E(NCS )=0.000 E(NOE )=62.931 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.918 E(kin)=33.052 temperature=2.658 | | Etotal =145.731 grad(E)=0.432 E(BOND)=25.288 E(ANGL)=32.474 | | E(DIHE)=9.380 E(IMPR)=13.458 E(VDW )=41.588 E(ELEC)=125.752 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=5.752 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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 4172 SELRPN: 695 atoms have been selected out of 4172 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 4172 SELRPN: 695 atoms have been selected out of 4172 SELRPN: 695 atoms have been selected out of 4172 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 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 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 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 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 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 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 81 atoms have been selected out of 4172 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : 0.00574 -0.00463 0.02570 ang. mom. [amu A/ps] : -30113.07646-131502.18624-177252.97274 kin. ener. [Kcal/mol] : 0.17816 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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)=-8904.536 E(kin)=2777.577 temperature=223.353 | | Etotal =-11682.113 grad(E)=24.629 E(BOND)=1187.945 E(ANGL)=960.837 | | E(DIHE)=2060.526 E(IMPR)=246.554 E(VDW )=797.672 E(ELEC)=-17014.410 | | E(HARM)=0.000 E(CDIH)=10.602 E(NCS )=0.000 E(NOE )=68.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9219.030 E(kin)=2846.026 temperature=228.857 | | Etotal =-12065.057 grad(E)=23.362 E(BOND)=1177.739 E(ANGL)=852.405 | | E(DIHE)=2058.526 E(IMPR)=176.888 E(VDW )=872.944 E(ELEC)=-17274.575 | | E(HARM)=0.000 E(CDIH)=9.467 E(NCS )=0.000 E(NOE )=61.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9091.232 E(kin)=2837.295 temperature=228.155 | | Etotal =-11928.527 grad(E)=24.099 E(BOND)=1169.496 E(ANGL)=891.385 | | E(DIHE)=2063.620 E(IMPR)=198.313 E(VDW )=843.686 E(ELEC)=-17172.035 | | E(HARM)=0.000 E(CDIH)=9.171 E(NCS )=0.000 E(NOE )=67.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.321 E(kin)=30.316 temperature=2.438 | | Etotal =88.039 grad(E)=0.391 E(BOND)=32.962 E(ANGL)=23.295 | | E(DIHE)=5.120 E(IMPR)=15.772 E(VDW )=20.809 E(ELEC)=76.706 | | E(HARM)=0.000 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=6.372 | | 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 542383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9302.038 E(kin)=2791.734 temperature=224.491 | | Etotal =-12093.773 grad(E)=23.653 E(BOND)=1145.325 E(ANGL)=876.017 | | E(DIHE)=2064.011 E(IMPR)=199.687 E(VDW )=892.782 E(ELEC)=-17338.654 | | E(HARM)=0.000 E(CDIH)=8.207 E(NCS )=0.000 E(NOE )=58.853 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9268.464 E(kin)=2807.452 temperature=225.755 | | Etotal =-12075.916 grad(E)=23.761 E(BOND)=1158.270 E(ANGL)=873.639 | | E(DIHE)=2065.277 E(IMPR)=181.945 E(VDW )=912.093 E(ELEC)=-17338.634 | | E(HARM)=0.000 E(CDIH)=10.054 E(NCS )=0.000 E(NOE )=61.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.354 E(kin)=24.556 temperature=1.975 | | Etotal =28.050 grad(E)=0.262 E(BOND)=36.459 E(ANGL)=16.503 | | E(DIHE)=6.721 E(IMPR)=8.101 E(VDW )=22.065 E(ELEC)=44.830 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=3.873 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9179.848 E(kin)=2822.373 temperature=226.955 | | Etotal =-12002.222 grad(E)=23.930 E(BOND)=1163.883 E(ANGL)=882.512 | | E(DIHE)=2064.449 E(IMPR)=190.129 E(VDW )=877.889 E(ELEC)=-17255.335 | | E(HARM)=0.000 E(CDIH)=9.613 E(NCS )=0.000 E(NOE )=64.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.641 E(kin)=31.364 temperature=2.522 | | Etotal =98.487 grad(E)=0.374 E(BOND)=35.205 E(ANGL)=22.051 | | E(DIHE)=6.031 E(IMPR)=14.972 E(VDW )=40.371 E(ELEC)=104.334 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=6.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9339.977 E(kin)=2801.762 temperature=225.297 | | Etotal =-12141.738 grad(E)=23.581 E(BOND)=1117.788 E(ANGL)=834.190 | | E(DIHE)=2078.683 E(IMPR)=197.528 E(VDW )=925.464 E(ELEC)=-17369.650 | | E(HARM)=0.000 E(CDIH)=9.296 E(NCS )=0.000 E(NOE )=64.963 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9336.982 E(kin)=2803.200 temperature=225.413 | | Etotal =-12140.182 grad(E)=23.617 E(BOND)=1147.357 E(ANGL)=849.812 | | E(DIHE)=2071.802 E(IMPR)=187.042 E(VDW )=883.307 E(ELEC)=-17344.842 | | E(HARM)=0.000 E(CDIH)=9.210 E(NCS )=0.000 E(NOE )=56.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.366 E(kin)=18.624 temperature=1.498 | | Etotal =25.665 grad(E)=0.207 E(BOND)=35.459 E(ANGL)=14.895 | | E(DIHE)=4.690 E(IMPR)=7.138 E(VDW )=19.345 E(ELEC)=35.945 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=5.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9232.226 E(kin)=2815.982 temperature=226.441 | | Etotal =-12048.208 grad(E)=23.826 E(BOND)=1158.374 E(ANGL)=871.612 | | E(DIHE)=2066.900 E(IMPR)=189.100 E(VDW )=879.695 E(ELEC)=-17285.170 | | E(HARM)=0.000 E(CDIH)=9.478 E(NCS )=0.000 E(NOE )=61.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.492 E(kin)=29.208 temperature=2.349 | | Etotal =104.478 grad(E)=0.359 E(BOND)=36.140 E(ANGL)=25.214 | | E(DIHE)=6.603 E(IMPR)=12.983 E(VDW )=34.897 E(ELEC)=97.304 | | E(HARM)=0.000 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=7.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9381.956 E(kin)=2806.814 temperature=225.704 | | Etotal =-12188.770 grad(E)=23.482 E(BOND)=1151.308 E(ANGL)=866.581 | | E(DIHE)=2065.227 E(IMPR)=184.079 E(VDW )=990.723 E(ELEC)=-17519.354 | | E(HARM)=0.000 E(CDIH)=8.169 E(NCS )=0.000 E(NOE )=64.496 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9335.604 E(kin)=2803.489 temperature=225.436 | | Etotal =-12139.093 grad(E)=23.610 E(BOND)=1158.374 E(ANGL)=855.204 | | E(DIHE)=2071.139 E(IMPR)=184.965 E(VDW )=947.901 E(ELEC)=-17431.064 | | E(HARM)=0.000 E(CDIH)=8.846 E(NCS )=0.000 E(NOE )=65.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.817 E(kin)=19.153 temperature=1.540 | | Etotal =28.604 grad(E)=0.142 E(BOND)=36.269 E(ANGL)=17.973 | | E(DIHE)=5.919 E(IMPR)=6.748 E(VDW )=19.312 E(ELEC)=58.175 | | E(HARM)=0.000 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=4.299 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9258.071 E(kin)=2812.859 temperature=226.190 | | Etotal =-12070.930 grad(E)=23.772 E(BOND)=1158.374 E(ANGL)=867.510 | | E(DIHE)=2067.959 E(IMPR)=188.066 E(VDW )=896.747 E(ELEC)=-17321.644 | | E(HARM)=0.000 E(CDIH)=9.320 E(NCS )=0.000 E(NOE )=62.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.027 E(kin)=27.583 temperature=2.218 | | Etotal =99.699 grad(E)=0.333 E(BOND)=36.172 E(ANGL)=24.658 | | E(DIHE)=6.695 E(IMPR)=11.874 E(VDW )=43.346 E(ELEC)=109.261 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=6.699 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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 4172 SELRPN: 695 atoms have been selected out of 4172 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 4172 SELRPN: 695 atoms have been selected out of 4172 SELRPN: 695 atoms have been selected out of 4172 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 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 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 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 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 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 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 81 atoms have been selected out of 4172 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : 0.03661 0.02501 0.00197 ang. mom. [amu A/ps] : 51351.39904 -72220.81040-126121.18322 kin. ener. [Kcal/mol] : 0.49108 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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)=-9645.183 E(kin)=2513.887 temperature=202.149 | | Etotal =-12159.070 grad(E)=23.611 E(BOND)=1134.295 E(ANGL)=898.473 | | E(DIHE)=2065.227 E(IMPR)=198.900 E(VDW )=990.723 E(ELEC)=-17519.354 | | E(HARM)=0.000 E(CDIH)=8.169 E(NCS )=0.000 E(NOE )=64.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10033.069 E(kin)=2492.378 temperature=200.419 | | Etotal =-12525.447 grad(E)=22.447 E(BOND)=1064.285 E(ANGL)=775.162 | | E(DIHE)=2075.443 E(IMPR)=192.252 E(VDW )=933.802 E(ELEC)=-17634.403 | | E(HARM)=0.000 E(CDIH)=6.896 E(NCS )=0.000 E(NOE )=61.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9878.721 E(kin)=2533.916 temperature=203.759 | | Etotal =-12412.637 grad(E)=22.796 E(BOND)=1095.903 E(ANGL)=799.590 | | E(DIHE)=2073.504 E(IMPR)=177.230 E(VDW )=953.811 E(ELEC)=-17584.301 | | E(HARM)=0.000 E(CDIH)=10.512 E(NCS )=0.000 E(NOE )=61.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.666 E(kin)=28.193 temperature=2.267 | | Etotal =101.029 grad(E)=0.297 E(BOND)=30.795 E(ANGL)=35.965 | | E(DIHE)=4.460 E(IMPR)=6.749 E(VDW )=26.645 E(ELEC)=31.593 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=3.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10048.819 E(kin)=2457.134 temperature=197.585 | | Etotal =-12505.953 grad(E)=22.567 E(BOND)=1118.931 E(ANGL)=781.060 | | E(DIHE)=2074.339 E(IMPR)=178.097 E(VDW )=1042.077 E(ELEC)=-17759.797 | | E(HARM)=0.000 E(CDIH)=6.595 E(NCS )=0.000 E(NOE )=52.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10042.559 E(kin)=2488.279 temperature=200.089 | | Etotal =-12530.838 grad(E)=22.465 E(BOND)=1083.792 E(ANGL)=775.415 | | E(DIHE)=2074.104 E(IMPR)=173.440 E(VDW )=995.739 E(ELEC)=-17695.542 | | E(HARM)=0.000 E(CDIH)=8.032 E(NCS )=0.000 E(NOE )=54.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.421 E(kin)=23.380 temperature=1.880 | | Etotal =24.848 grad(E)=0.136 E(BOND)=29.287 E(ANGL)=14.618 | | E(DIHE)=7.721 E(IMPR)=9.911 E(VDW )=30.551 E(ELEC)=48.342 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=6.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9960.640 E(kin)=2511.098 temperature=201.924 | | Etotal =-12471.738 grad(E)=22.630 E(BOND)=1089.847 E(ANGL)=787.503 | | E(DIHE)=2073.804 E(IMPR)=175.335 E(VDW )=974.775 E(ELEC)=-17639.921 | | E(HARM)=0.000 E(CDIH)=9.272 E(NCS )=0.000 E(NOE )=57.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.706 E(kin)=34.517 temperature=2.776 | | Etotal =94.366 grad(E)=0.284 E(BOND)=30.655 E(ANGL)=29.995 | | E(DIHE)=6.312 E(IMPR)=8.688 E(VDW )=35.513 E(ELEC)=69.001 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=6.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10106.600 E(kin)=2489.591 temperature=200.195 | | Etotal =-12596.191 grad(E)=22.119 E(BOND)=1067.170 E(ANGL)=764.652 | | E(DIHE)=2065.316 E(IMPR)=168.632 E(VDW )=1014.995 E(ELEC)=-17738.969 | | E(HARM)=0.000 E(CDIH)=8.561 E(NCS )=0.000 E(NOE )=53.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10068.841 E(kin)=2494.567 temperature=200.595 | | Etotal =-12563.408 grad(E)=22.430 E(BOND)=1079.980 E(ANGL)=777.408 | | E(DIHE)=2070.935 E(IMPR)=165.780 E(VDW )=1011.787 E(ELEC)=-17736.173 | | E(HARM)=0.000 E(CDIH)=9.907 E(NCS )=0.000 E(NOE )=56.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.618 E(kin)=20.197 temperature=1.624 | | Etotal =33.817 grad(E)=0.176 E(BOND)=27.124 E(ANGL)=14.119 | | E(DIHE)=4.641 E(IMPR)=5.816 E(VDW )=19.800 E(ELEC)=20.862 | | E(HARM)=0.000 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=2.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9996.707 E(kin)=2505.587 temperature=201.481 | | Etotal =-12502.294 grad(E)=22.564 E(BOND)=1086.558 E(ANGL)=784.138 | | E(DIHE)=2072.848 E(IMPR)=172.150 E(VDW )=987.112 E(ELEC)=-17672.005 | | E(HARM)=0.000 E(CDIH)=9.484 E(NCS )=0.000 E(NOE )=57.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.252 E(kin)=31.480 temperature=2.531 | | Etotal =90.472 grad(E)=0.270 E(BOND)=29.889 E(ANGL)=26.247 | | E(DIHE)=5.964 E(IMPR)=9.049 E(VDW )=35.719 E(ELEC)=73.334 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=5.445 | | 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 549282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10109.662 E(kin)=2472.369 temperature=198.810 | | Etotal =-12582.031 grad(E)=22.477 E(BOND)=1084.097 E(ANGL)=783.962 | | E(DIHE)=2070.385 E(IMPR)=173.228 E(VDW )=987.558 E(ELEC)=-17762.696 | | E(HARM)=0.000 E(CDIH)=8.528 E(NCS )=0.000 E(NOE )=72.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10098.663 E(kin)=2487.922 temperature=200.061 | | Etotal =-12586.585 grad(E)=22.339 E(BOND)=1076.432 E(ANGL)=784.350 | | E(DIHE)=2060.747 E(IMPR)=169.416 E(VDW )=973.788 E(ELEC)=-17722.405 | | E(HARM)=0.000 E(CDIH)=9.165 E(NCS )=0.000 E(NOE )=61.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.746 E(kin)=17.404 temperature=1.399 | | Etotal =19.459 grad(E)=0.132 E(BOND)=23.171 E(ANGL)=15.187 | | E(DIHE)=7.607 E(IMPR)=6.447 E(VDW )=22.030 E(ELEC)=35.559 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=5.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10022.196 E(kin)=2501.171 temperature=201.126 | | Etotal =-12523.367 grad(E)=22.507 E(BOND)=1084.027 E(ANGL)=784.191 | | E(DIHE)=2069.823 E(IMPR)=171.467 E(VDW )=983.781 E(ELEC)=-17684.605 | | E(HARM)=0.000 E(CDIH)=9.404 E(NCS )=0.000 E(NOE )=58.546 | | 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)=104.546 E(kin)=29.622 temperature=2.382 | | Etotal =86.981 grad(E)=0.262 E(BOND)=28.696 E(ANGL)=23.965 | | E(DIHE)=8.282 E(IMPR)=8.556 E(VDW )=33.340 E(ELEC)=69.468 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=5.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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 4172 SELRPN: 695 atoms have been selected out of 4172 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 4172 SELRPN: 695 atoms have been selected out of 4172 SELRPN: 695 atoms have been selected out of 4172 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 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 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 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 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 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 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 81 atoms have been selected out of 4172 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : 0.01332 -0.00972 0.00863 ang. mom. [amu A/ps] : -50511.07164 96488.72791 118855.66464 kin. ener. [Kcal/mol] : 0.08637 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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)=-10392.636 E(kin)=2166.714 temperature=174.231 | | Etotal =-12559.349 grad(E)=22.548 E(BOND)=1068.679 E(ANGL)=814.968 | | E(DIHE)=2070.385 E(IMPR)=180.321 E(VDW )=987.558 E(ELEC)=-17762.696 | | E(HARM)=0.000 E(CDIH)=8.528 E(NCS )=0.000 E(NOE )=72.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10731.233 E(kin)=2212.056 temperature=177.877 | | Etotal =-12943.289 grad(E)=20.853 E(BOND)=1020.020 E(ANGL)=698.296 | | E(DIHE)=2072.086 E(IMPR)=146.063 E(VDW )=997.094 E(ELEC)=-17943.205 | | E(HARM)=0.000 E(CDIH)=10.772 E(NCS )=0.000 E(NOE )=55.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10582.948 E(kin)=2218.070 temperature=178.361 | | Etotal =-12801.019 grad(E)=21.419 E(BOND)=1036.849 E(ANGL)=737.585 | | E(DIHE)=2069.911 E(IMPR)=161.265 E(VDW )=966.945 E(ELEC)=-17838.746 | | E(HARM)=0.000 E(CDIH)=7.822 E(NCS )=0.000 E(NOE )=57.351 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.756 E(kin)=20.324 temperature=1.634 | | Etotal =96.313 grad(E)=0.353 E(BOND)=20.925 E(ANGL)=30.764 | | E(DIHE)=4.144 E(IMPR)=7.209 E(VDW )=15.518 E(ELEC)=62.067 | | E(HARM)=0.000 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=7.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10861.093 E(kin)=2178.489 temperature=175.178 | | Etotal =-13039.582 grad(E)=20.439 E(BOND)=1014.876 E(ANGL)=686.760 | | E(DIHE)=2067.702 E(IMPR)=152.844 E(VDW )=1056.312 E(ELEC)=-18082.332 | | E(HARM)=0.000 E(CDIH)=8.645 E(NCS )=0.000 E(NOE )=55.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10797.324 E(kin)=2191.046 temperature=176.188 | | Etotal =-12988.370 grad(E)=20.915 E(BOND)=1011.297 E(ANGL)=705.739 | | E(DIHE)=2069.006 E(IMPR)=157.450 E(VDW )=1035.282 E(ELEC)=-18031.480 | | E(HARM)=0.000 E(CDIH)=9.200 E(NCS )=0.000 E(NOE )=55.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.012 E(kin)=18.107 temperature=1.456 | | Etotal =45.054 grad(E)=0.312 E(BOND)=19.143 E(ANGL)=14.181 | | E(DIHE)=5.246 E(IMPR)=6.833 E(VDW )=18.368 E(ELEC)=50.894 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=2.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10690.136 E(kin)=2204.558 temperature=177.275 | | Etotal =-12894.694 grad(E)=21.167 E(BOND)=1024.073 E(ANGL)=721.662 | | E(DIHE)=2069.459 E(IMPR)=159.357 E(VDW )=1001.113 E(ELEC)=-17935.113 | | E(HARM)=0.000 E(CDIH)=8.511 E(NCS )=0.000 E(NOE )=56.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.246 E(kin)=23.517 temperature=1.891 | | Etotal =120.117 grad(E)=0.418 E(BOND)=23.778 E(ANGL)=28.763 | | E(DIHE)=4.749 E(IMPR)=7.278 E(VDW )=38.166 E(ELEC)=111.839 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=6.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10884.190 E(kin)=2189.133 temperature=176.034 | | Etotal =-13073.323 grad(E)=20.502 E(BOND)=1003.146 E(ANGL)=686.026 | | E(DIHE)=2069.509 E(IMPR)=156.794 E(VDW )=1131.616 E(ELEC)=-18184.638 | | E(HARM)=0.000 E(CDIH)=8.228 E(NCS )=0.000 E(NOE )=55.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10858.765 E(kin)=2179.764 temperature=175.281 | | Etotal =-13038.529 grad(E)=20.791 E(BOND)=1009.954 E(ANGL)=692.699 | | E(DIHE)=2070.670 E(IMPR)=156.596 E(VDW )=1117.828 E(ELEC)=-18149.992 | | E(HARM)=0.000 E(CDIH)=8.643 E(NCS )=0.000 E(NOE )=55.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.006 E(kin)=15.790 temperature=1.270 | | Etotal =21.674 grad(E)=0.251 E(BOND)=22.312 E(ANGL)=14.256 | | E(DIHE)=3.124 E(IMPR)=5.194 E(VDW )=16.819 E(ELEC)=31.938 | | E(HARM)=0.000 E(CDIH)=1.479 E(NCS )=0.000 E(NOE )=4.199 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10746.346 E(kin)=2196.294 temperature=176.610 | | Etotal =-12942.639 grad(E)=21.042 E(BOND)=1019.367 E(ANGL)=712.007 | | E(DIHE)=2069.862 E(IMPR)=158.437 E(VDW )=1040.018 E(ELEC)=-18006.739 | | E(HARM)=0.000 E(CDIH)=8.555 E(NCS )=0.000 E(NOE )=55.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.920 E(kin)=24.257 temperature=1.951 | | Etotal =119.887 grad(E)=0.411 E(BOND)=24.231 E(ANGL)=28.384 | | E(DIHE)=4.314 E(IMPR)=6.782 E(VDW )=63.973 E(ELEC)=137.620 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=5.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10891.595 E(kin)=2184.065 temperature=175.627 | | Etotal =-13075.660 grad(E)=20.701 E(BOND)=1015.865 E(ANGL)=714.160 | | E(DIHE)=2067.284 E(IMPR)=155.328 E(VDW )=1078.768 E(ELEC)=-18174.715 | | E(HARM)=0.000 E(CDIH)=9.812 E(NCS )=0.000 E(NOE )=57.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10887.775 E(kin)=2177.401 temperature=175.091 | | Etotal =-13065.176 grad(E)=20.704 E(BOND)=1006.111 E(ANGL)=691.583 | | E(DIHE)=2068.469 E(IMPR)=164.018 E(VDW )=1123.594 E(ELEC)=-18183.420 | | E(HARM)=0.000 E(CDIH)=9.301 E(NCS )=0.000 E(NOE )=55.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.610 E(kin)=15.418 temperature=1.240 | | Etotal =16.190 grad(E)=0.188 E(BOND)=19.962 E(ANGL)=18.196 | | E(DIHE)=4.574 E(IMPR)=7.517 E(VDW )=22.426 E(ELEC)=23.651 | | E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=3.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10781.703 E(kin)=2191.570 temperature=176.230 | | Etotal =-12973.273 grad(E)=20.957 E(BOND)=1016.053 E(ANGL)=706.901 | | E(DIHE)=2069.514 E(IMPR)=159.832 E(VDW )=1060.912 E(ELEC)=-18050.909 | | E(HARM)=0.000 E(CDIH)=8.741 E(NCS )=0.000 E(NOE )=55.682 | | 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 200 steps ----------------------- | E(kin)+E(total)=131.962 E(kin)=23.826 temperature=1.916 | | Etotal =116.878 grad(E)=0.396 E(BOND)=23.936 E(ANGL)=27.663 | | E(DIHE)=4.422 E(IMPR)=7.380 E(VDW )=67.118 E(ELEC)=142.117 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=5.091 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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 4172 SELRPN: 695 atoms have been selected out of 4172 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 4172 SELRPN: 695 atoms have been selected out of 4172 SELRPN: 695 atoms have been selected out of 4172 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 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 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 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 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 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 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 81 atoms have been selected out of 4172 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : -0.00299 -0.00298 -0.00225 ang. mom. [amu A/ps] : 8895.90931 43353.83175 -83399.99962 kin. ener. [Kcal/mol] : 0.00572 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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)=-11162.242 E(kin)=1885.214 temperature=151.595 | | Etotal =-13047.456 grad(E)=20.868 E(BOND)=1008.485 E(ANGL)=740.943 | | E(DIHE)=2067.284 E(IMPR)=164.129 E(VDW )=1078.768 E(ELEC)=-18174.715 | | E(HARM)=0.000 E(CDIH)=9.812 E(NCS )=0.000 E(NOE )=57.839 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11507.210 E(kin)=1890.009 temperature=151.981 | | Etotal =-13397.219 grad(E)=19.315 E(BOND)=937.560 E(ANGL)=632.187 | | E(DIHE)=2073.770 E(IMPR)=147.570 E(VDW )=1066.329 E(ELEC)=-18312.670 | | E(HARM)=0.000 E(CDIH)=8.075 E(NCS )=0.000 E(NOE )=49.961 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11374.583 E(kin)=1907.597 temperature=153.395 | | Etotal =-13282.179 grad(E)=19.622 E(BOND)=954.072 E(ANGL)=642.500 | | E(DIHE)=2069.263 E(IMPR)=156.696 E(VDW )=1057.387 E(ELEC)=-18227.690 | | E(HARM)=0.000 E(CDIH)=10.826 E(NCS )=0.000 E(NOE )=54.766 | | 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)=101.621 E(kin)=25.732 temperature=2.069 | | Etotal =87.796 grad(E)=0.402 E(BOND)=32.002 E(ANGL)=23.765 | | E(DIHE)=3.204 E(IMPR)=7.404 E(VDW )=9.816 E(ELEC)=47.913 | | E(HARM)=0.000 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=3.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11554.904 E(kin)=1877.374 temperature=150.965 | | Etotal =-13432.277 grad(E)=19.115 E(BOND)=960.956 E(ANGL)=611.742 | | E(DIHE)=2064.782 E(IMPR)=151.408 E(VDW )=1159.415 E(ELEC)=-18445.805 | | E(HARM)=0.000 E(CDIH)=8.335 E(NCS )=0.000 E(NOE )=56.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11529.069 E(kin)=1870.515 temperature=150.413 | | Etotal =-13399.584 grad(E)=19.262 E(BOND)=941.926 E(ANGL)=629.580 | | E(DIHE)=2071.023 E(IMPR)=145.581 E(VDW )=1110.748 E(ELEC)=-18361.585 | | E(HARM)=0.000 E(CDIH)=7.314 E(NCS )=0.000 E(NOE )=55.829 | | 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)=13.521 E(kin)=17.730 temperature=1.426 | | Etotal =23.426 grad(E)=0.292 E(BOND)=27.007 E(ANGL)=14.840 | | E(DIHE)=3.196 E(IMPR)=4.368 E(VDW )=26.225 E(ELEC)=44.001 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=4.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11451.826 E(kin)=1889.056 temperature=151.904 | | Etotal =-13340.882 grad(E)=19.442 E(BOND)=947.999 E(ANGL)=636.040 | | E(DIHE)=2070.143 E(IMPR)=151.139 E(VDW )=1084.068 E(ELEC)=-18294.637 | | E(HARM)=0.000 E(CDIH)=9.070 E(NCS )=0.000 E(NOE )=55.298 | | 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 100 steps ----------------------- | E(kin)+E(total)=105.931 E(kin)=28.844 temperature=2.319 | | Etotal =87.031 grad(E)=0.395 E(BOND)=30.226 E(ANGL)=20.838 | | E(DIHE)=3.319 E(IMPR)=8.236 E(VDW )=33.225 E(ELEC)=81.227 | | E(HARM)=0.000 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=4.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11578.856 E(kin)=1879.930 temperature=151.170 | | Etotal =-13458.785 grad(E)=19.186 E(BOND)=959.078 E(ANGL)=604.149 | | E(DIHE)=2067.668 E(IMPR)=142.837 E(VDW )=1177.529 E(ELEC)=-18467.614 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=50.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11570.218 E(kin)=1868.652 temperature=150.263 | | Etotal =-13438.870 grad(E)=19.176 E(BOND)=935.670 E(ANGL)=622.752 | | E(DIHE)=2069.581 E(IMPR)=147.374 E(VDW )=1155.917 E(ELEC)=-18433.142 | | E(HARM)=0.000 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=56.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.320 E(kin)=9.818 temperature=0.789 | | Etotal =10.794 grad(E)=0.140 E(BOND)=24.053 E(ANGL)=10.734 | | E(DIHE)=4.248 E(IMPR)=5.930 E(VDW )=13.690 E(ELEC)=25.154 | | E(HARM)=0.000 E(CDIH)=1.443 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 150 steps ----------------------------- | E(kin)+E(total)=-11491.290 E(kin)=1882.255 temperature=151.357 | | Etotal =-13373.544 grad(E)=19.353 E(BOND)=943.889 E(ANGL)=631.610 | | E(DIHE)=2069.955 E(IMPR)=149.884 E(VDW )=1108.017 E(ELEC)=-18340.806 | | E(HARM)=0.000 E(CDIH)=8.258 E(NCS )=0.000 E(NOE )=55.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=103.000 E(kin)=26.063 temperature=2.096 | | Etotal =84.983 grad(E)=0.355 E(BOND)=28.909 E(ANGL)=19.161 | | E(DIHE)=3.664 E(IMPR)=7.752 E(VDW )=44.109 E(ELEC)=94.194 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=4.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11592.291 E(kin)=1866.243 temperature=150.070 | | Etotal =-13458.534 grad(E)=19.060 E(BOND)=966.597 E(ANGL)=623.605 | | E(DIHE)=2060.109 E(IMPR)=142.197 E(VDW )=1157.475 E(ELEC)=-18485.988 | | E(HARM)=0.000 E(CDIH)=9.791 E(NCS )=0.000 E(NOE )=67.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11581.789 E(kin)=1866.421 temperature=150.084 | | Etotal =-13448.210 grad(E)=19.159 E(BOND)=937.303 E(ANGL)=626.457 | | E(DIHE)=2064.374 E(IMPR)=145.848 E(VDW )=1148.617 E(ELEC)=-18437.678 | | E(HARM)=0.000 E(CDIH)=7.174 E(NCS )=0.000 E(NOE )=59.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.247 E(kin)=13.206 temperature=1.062 | | Etotal =17.376 grad(E)=0.142 E(BOND)=27.662 E(ANGL)=13.823 | | E(DIHE)=3.831 E(IMPR)=4.145 E(VDW )=14.829 E(ELEC)=29.139 | | E(HARM)=0.000 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=4.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11513.915 E(kin)=1878.296 temperature=151.039 | | Etotal =-13392.211 grad(E)=19.305 E(BOND)=942.243 E(ANGL)=630.322 | | E(DIHE)=2068.560 E(IMPR)=148.875 E(VDW )=1118.167 E(ELEC)=-18365.024 | | E(HARM)=0.000 E(CDIH)=7.987 E(NCS )=0.000 E(NOE )=56.659 | | 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)=97.621 E(kin)=24.497 temperature=1.970 | | Etotal =80.854 grad(E)=0.327 E(BOND)=28.744 E(ANGL)=18.113 | | E(DIHE)=4.425 E(IMPR)=7.240 E(VDW )=42.699 E(ELEC)=92.877 | | E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=4.807 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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 4172 SELRPN: 695 atoms have been selected out of 4172 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 4172 SELRPN: 695 atoms have been selected out of 4172 SELRPN: 695 atoms have been selected out of 4172 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 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 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 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 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 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 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 81 atoms have been selected out of 4172 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : -0.01060 -0.00710 0.00634 ang. mom. [amu A/ps] :-105606.14981 13467.03192 50849.40719 kin. ener. [Kcal/mol] : 0.05061 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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)=-11890.007 E(kin)=1539.515 temperature=123.797 | | Etotal =-13429.522 grad(E)=19.240 E(BOND)=966.597 E(ANGL)=648.949 | | E(DIHE)=2060.109 E(IMPR)=145.865 E(VDW )=1157.475 E(ELEC)=-18485.988 | | E(HARM)=0.000 E(CDIH)=9.791 E(NCS )=0.000 E(NOE )=67.680 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12213.627 E(kin)=1577.599 temperature=126.859 | | Etotal =-13791.226 grad(E)=17.506 E(BOND)=908.422 E(ANGL)=546.229 | | E(DIHE)=2074.760 E(IMPR)=126.273 E(VDW )=1175.709 E(ELEC)=-18675.231 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=48.317 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12068.404 E(kin)=1594.190 temperature=128.193 | | Etotal =-13662.594 grad(E)=18.170 E(BOND)=896.539 E(ANGL)=583.449 | | E(DIHE)=2074.749 E(IMPR)=133.714 E(VDW )=1144.098 E(ELEC)=-18553.435 | | E(HARM)=0.000 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=51.859 | | 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 50 steps ----------------------- | E(kin)+E(total)=100.567 E(kin)=16.719 temperature=1.344 | | Etotal =93.339 grad(E)=0.351 E(BOND)=24.204 E(ANGL)=29.827 | | E(DIHE)=5.398 E(IMPR)=4.459 E(VDW )=12.829 E(ELEC)=63.690 | | E(HARM)=0.000 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=4.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12267.327 E(kin)=1606.976 temperature=129.221 | | Etotal =-13874.303 grad(E)=16.993 E(BOND)=903.064 E(ANGL)=535.464 | | E(DIHE)=2062.063 E(IMPR)=120.931 E(VDW )=1259.835 E(ELEC)=-18818.715 | | E(HARM)=0.000 E(CDIH)=7.669 E(NCS )=0.000 E(NOE )=55.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12241.121 E(kin)=1561.680 temperature=125.579 | | Etotal =-13802.802 grad(E)=17.686 E(BOND)=877.552 E(ANGL)=558.943 | | E(DIHE)=2066.740 E(IMPR)=130.730 E(VDW )=1208.447 E(ELEC)=-18705.536 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=54.411 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.204 E(kin)=17.937 temperature=1.442 | | Etotal =22.500 grad(E)=0.348 E(BOND)=25.595 E(ANGL)=14.339 | | E(DIHE)=4.677 E(IMPR)=5.041 E(VDW )=31.636 E(ELEC)=53.309 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=2.704 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12154.763 E(kin)=1577.935 temperature=126.886 | | Etotal =-13732.698 grad(E)=17.928 E(BOND)=887.045 E(ANGL)=571.196 | | E(DIHE)=2070.745 E(IMPR)=132.222 E(VDW )=1176.273 E(ELEC)=-18629.485 | | E(HARM)=0.000 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=53.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.201 E(kin)=23.767 temperature=1.911 | | Etotal =97.590 grad(E)=0.425 E(BOND)=26.657 E(ANGL)=26.415 | | E(DIHE)=6.445 E(IMPR)=4.987 E(VDW )=40.223 E(ELEC)=96.087 | | E(HARM)=0.000 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=3.807 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12296.867 E(kin)=1566.086 temperature=125.933 | | Etotal =-13862.954 grad(E)=17.427 E(BOND)=890.093 E(ANGL)=533.681 | | E(DIHE)=2082.397 E(IMPR)=138.623 E(VDW )=1246.014 E(ELEC)=-18811.350 | | E(HARM)=0.000 E(CDIH)=8.194 E(NCS )=0.000 E(NOE )=49.395 | | 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)=-12296.354 E(kin)=1557.519 temperature=125.244 | | Etotal =-13853.873 grad(E)=17.527 E(BOND)=881.772 E(ANGL)=544.373 | | E(DIHE)=2071.646 E(IMPR)=132.044 E(VDW )=1275.050 E(ELEC)=-18816.008 | | E(HARM)=0.000 E(CDIH)=6.357 E(NCS )=0.000 E(NOE )=50.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.292 E(kin)=14.080 temperature=1.132 | | Etotal =14.838 grad(E)=0.293 E(BOND)=19.546 E(ANGL)=13.475 | | E(DIHE)=5.810 E(IMPR)=5.675 E(VDW )=12.630 E(ELEC)=23.965 | | E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=4.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12201.960 E(kin)=1571.130 temperature=126.339 | | Etotal =-13773.090 grad(E)=17.794 E(BOND)=885.288 E(ANGL)=562.255 | | E(DIHE)=2071.045 E(IMPR)=132.163 E(VDW )=1209.198 E(ELEC)=-18691.660 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=52.388 | | 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 150 steps ----------------------- | E(kin)+E(total)=113.476 E(kin)=23.136 temperature=1.860 | | Etotal =98.415 grad(E)=0.430 E(BOND)=24.643 E(ANGL)=26.184 | | E(DIHE)=6.255 E(IMPR)=5.227 E(VDW )=57.446 E(ELEC)=118.650 | | E(HARM)=0.000 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=4.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12289.098 E(kin)=1526.653 temperature=122.762 | | Etotal =-13815.751 grad(E)=17.882 E(BOND)=880.984 E(ANGL)=586.873 | | E(DIHE)=2063.592 E(IMPR)=137.976 E(VDW )=1203.835 E(ELEC)=-18750.940 | | E(HARM)=0.000 E(CDIH)=8.968 E(NCS )=0.000 E(NOE )=52.961 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12291.982 E(kin)=1553.161 temperature=124.894 | | Etotal =-13845.143 grad(E)=17.542 E(BOND)=873.560 E(ANGL)=550.825 | | E(DIHE)=2068.085 E(IMPR)=138.288 E(VDW )=1222.204 E(ELEC)=-18761.506 | | E(HARM)=0.000 E(CDIH)=8.635 E(NCS )=0.000 E(NOE )=54.766 | | 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)=5.097 E(kin)=13.003 temperature=1.046 | | Etotal =14.591 grad(E)=0.291 E(BOND)=25.411 E(ANGL)=17.355 | | E(DIHE)=6.810 E(IMPR)=5.486 E(VDW )=12.834 E(ELEC)=20.302 | | E(HARM)=0.000 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=4.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12224.465 E(kin)=1566.638 temperature=125.978 | | Etotal =-13791.103 grad(E)=17.731 E(BOND)=882.356 E(ANGL)=559.397 | | E(DIHE)=2070.305 E(IMPR)=133.694 E(VDW )=1212.450 E(ELEC)=-18709.121 | | E(HARM)=0.000 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=52.982 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.752 E(kin)=22.456 temperature=1.806 | | Etotal =91.054 grad(E)=0.414 E(BOND)=25.351 E(ANGL)=24.779 | | E(DIHE)=6.526 E(IMPR)=5.920 E(VDW )=50.477 E(ELEC)=107.593 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=4.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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 4172 SELRPN: 695 atoms have been selected out of 4172 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 4172 SELRPN: 695 atoms have been selected out of 4172 SELRPN: 695 atoms have been selected out of 4172 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 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 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 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 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 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 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 81 atoms have been selected out of 4172 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : 0.02518 -0.00071 0.00179 ang. mom. [amu A/ps] : -46750.57676 17989.14898 -87477.02554 kin. ener. [Kcal/mol] : 0.15900 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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)=-12577.417 E(kin)=1217.147 temperature=97.874 | | Etotal =-13794.563 grad(E)=18.007 E(BOND)=880.984 E(ANGL)=608.061 | | E(DIHE)=2063.592 E(IMPR)=137.976 E(VDW )=1203.835 E(ELEC)=-18750.940 | | E(HARM)=0.000 E(CDIH)=8.968 E(NCS )=0.000 E(NOE )=52.961 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12908.845 E(kin)=1261.071 temperature=101.406 | | Etotal =-14169.916 grad(E)=15.942 E(BOND)=824.344 E(ANGL)=505.911 | | E(DIHE)=2073.189 E(IMPR)=124.069 E(VDW )=1241.351 E(ELEC)=-18993.381 | | E(HARM)=0.000 E(CDIH)=7.981 E(NCS )=0.000 E(NOE )=46.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12778.453 E(kin)=1284.579 temperature=103.296 | | Etotal =-14063.032 grad(E)=16.452 E(BOND)=818.185 E(ANGL)=510.470 | | E(DIHE)=2066.689 E(IMPR)=129.927 E(VDW )=1208.789 E(ELEC)=-18860.960 | | E(HARM)=0.000 E(CDIH)=8.867 E(NCS )=0.000 E(NOE )=55.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.678 E(kin)=24.858 temperature=1.999 | | Etotal =89.178 grad(E)=0.496 E(BOND)=18.239 E(ANGL)=24.153 | | E(DIHE)=4.851 E(IMPR)=3.378 E(VDW )=16.113 E(ELEC)=76.415 | | E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=6.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12957.586 E(kin)=1253.159 temperature=100.770 | | Etotal =-14210.745 grad(E)=15.544 E(BOND)=826.483 E(ANGL)=486.774 | | E(DIHE)=2064.117 E(IMPR)=115.007 E(VDW )=1298.356 E(ELEC)=-19065.828 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=58.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12929.577 E(kin)=1249.007 temperature=100.436 | | Etotal =-14178.584 grad(E)=16.012 E(BOND)=811.811 E(ANGL)=491.916 | | E(DIHE)=2072.886 E(IMPR)=121.149 E(VDW )=1306.277 E(ELEC)=-19041.426 | | E(HARM)=0.000 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=52.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.801 E(kin)=13.236 temperature=1.064 | | Etotal =20.559 grad(E)=0.305 E(BOND)=14.608 E(ANGL)=15.547 | | E(DIHE)=2.555 E(IMPR)=7.560 E(VDW )=21.443 E(ELEC)=28.016 | | E(HARM)=0.000 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=4.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12854.015 E(kin)=1266.793 temperature=101.866 | | Etotal =-14120.808 grad(E)=16.232 E(BOND)=814.998 E(ANGL)=501.193 | | E(DIHE)=2069.787 E(IMPR)=125.538 E(VDW )=1257.533 E(ELEC)=-18951.193 | | E(HARM)=0.000 E(CDIH)=7.647 E(NCS )=0.000 E(NOE )=53.689 | | 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 100 steps ----------------------- | E(kin)+E(total)=105.244 E(kin)=26.700 temperature=2.147 | | Etotal =86.751 grad(E)=0.467 E(BOND)=16.828 E(ANGL)=22.329 | | E(DIHE)=4.963 E(IMPR)=7.318 E(VDW )=52.304 E(ELEC)=107.024 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=5.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12964.405 E(kin)=1240.314 temperature=99.737 | | Etotal =-14204.719 grad(E)=16.008 E(BOND)=800.472 E(ANGL)=478.899 | | E(DIHE)=2076.396 E(IMPR)=110.034 E(VDW )=1281.627 E(ELEC)=-19007.570 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=49.550 | | 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)=-12972.219 E(kin)=1244.563 temperature=100.079 | | Etotal =-14216.782 grad(E)=15.871 E(BOND)=802.315 E(ANGL)=495.622 | | E(DIHE)=2069.266 E(IMPR)=113.608 E(VDW )=1283.891 E(ELEC)=-19037.808 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=50.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.077 E(kin)=11.243 temperature=0.904 | | Etotal =11.827 grad(E)=0.183 E(BOND)=13.103 E(ANGL)=10.303 | | E(DIHE)=4.611 E(IMPR)=4.212 E(VDW )=6.606 E(ELEC)=15.498 | | E(HARM)=0.000 E(CDIH)=0.923 E(NCS )=0.000 E(NOE )=2.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12893.416 E(kin)=1259.383 temperature=101.270 | | Etotal =-14152.799 grad(E)=16.112 E(BOND)=810.771 E(ANGL)=499.336 | | E(DIHE)=2069.613 E(IMPR)=121.561 E(VDW )=1266.319 E(ELEC)=-18980.065 | | E(HARM)=0.000 E(CDIH)=6.979 E(NCS )=0.000 E(NOE )=52.686 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=102.498 E(kin)=25.044 temperature=2.014 | | Etotal =84.325 grad(E)=0.431 E(BOND)=16.785 E(ANGL)=19.357 | | E(DIHE)=4.855 E(IMPR)=8.558 E(VDW )=44.640 E(ELEC)=96.867 | | E(HARM)=0.000 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=4.897 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12958.856 E(kin)=1239.300 temperature=99.656 | | Etotal =-14198.156 grad(E)=15.934 E(BOND)=787.030 E(ANGL)=493.116 | | E(DIHE)=2067.243 E(IMPR)=123.223 E(VDW )=1227.741 E(ELEC)=-18955.561 | | E(HARM)=0.000 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=52.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12973.414 E(kin)=1242.844 temperature=99.940 | | Etotal =-14216.258 grad(E)=15.850 E(BOND)=796.980 E(ANGL)=498.002 | | E(DIHE)=2077.928 E(IMPR)=114.406 E(VDW )=1249.144 E(ELEC)=-19008.079 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=49.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.581 E(kin)=9.573 temperature=0.770 | | Etotal =12.152 grad(E)=0.103 E(BOND)=12.629 E(ANGL)=9.727 | | E(DIHE)=5.566 E(IMPR)=4.740 E(VDW )=13.511 E(ELEC)=17.624 | | E(HARM)=0.000 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=3.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12913.416 E(kin)=1255.248 temperature=100.938 | | Etotal =-14168.664 grad(E)=16.046 E(BOND)=807.323 E(ANGL)=499.003 | | E(DIHE)=2071.692 E(IMPR)=119.772 E(VDW )=1262.025 E(ELEC)=-18987.068 | | E(HARM)=0.000 E(CDIH)=6.614 E(NCS )=0.000 E(NOE )=51.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.360 E(kin)=23.337 temperature=1.877 | | Etotal =78.262 grad(E)=0.393 E(BOND)=16.937 E(ANGL)=17.464 | | E(DIHE)=6.196 E(IMPR)=8.375 E(VDW )=39.944 E(ELEC)=85.219 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=4.799 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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 4172 SELRPN: 695 atoms have been selected out of 4172 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 4172 SELRPN: 695 atoms have been selected out of 4172 SELRPN: 695 atoms have been selected out of 4172 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 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 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 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 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 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 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 81 atoms have been selected out of 4172 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : 0.00665 0.00807 0.00148 ang. mom. [amu A/ps] : -26422.86371 -6693.65128 -75637.54781 kin. ener. [Kcal/mol] : 0.02779 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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)=-13273.806 E(kin)=924.350 temperature=74.330 | | Etotal =-14198.156 grad(E)=15.934 E(BOND)=787.030 E(ANGL)=493.116 | | E(DIHE)=2067.243 E(IMPR)=123.223 E(VDW )=1227.741 E(ELEC)=-18955.561 | | E(HARM)=0.000 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=52.824 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13583.741 E(kin)=943.005 temperature=75.830 | | Etotal =-14526.746 grad(E)=14.034 E(BOND)=735.484 E(ANGL)=435.966 | | E(DIHE)=2065.749 E(IMPR)=96.942 E(VDW )=1253.814 E(ELEC)=-19167.978 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=47.846 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13469.560 E(kin)=970.621 temperature=78.050 | | Etotal =-14440.181 grad(E)=14.320 E(BOND)=740.444 E(ANGL)=446.058 | | E(DIHE)=2069.371 E(IMPR)=107.200 E(VDW )=1219.290 E(ELEC)=-19076.568 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=48.440 | | 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)=99.932 E(kin)=23.177 temperature=1.864 | | Etotal =84.750 grad(E)=0.469 E(BOND)=14.853 E(ANGL)=18.144 | | E(DIHE)=3.339 E(IMPR)=4.702 E(VDW )=14.987 E(ELEC)=63.614 | | E(HARM)=0.000 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=2.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13633.799 E(kin)=933.423 temperature=75.059 | | Etotal =-14567.222 grad(E)=13.658 E(BOND)=744.214 E(ANGL)=430.192 | | E(DIHE)=2058.741 E(IMPR)=101.344 E(VDW )=1321.161 E(ELEC)=-19282.671 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=54.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13614.041 E(kin)=938.374 temperature=75.457 | | Etotal =-14552.415 grad(E)=13.801 E(BOND)=729.138 E(ANGL)=423.879 | | E(DIHE)=2063.563 E(IMPR)=104.662 E(VDW )=1313.694 E(ELEC)=-19243.203 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=50.167 | | 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)=12.919 E(kin)=8.454 temperature=0.680 | | Etotal =13.666 grad(E)=0.198 E(BOND)=11.735 E(ANGL)=10.412 | | E(DIHE)=3.175 E(IMPR)=3.423 E(VDW )=31.947 E(ELEC)=46.617 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=1.991 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13541.800 E(kin)=954.497 temperature=76.754 | | Etotal =-14496.298 grad(E)=14.060 E(BOND)=734.791 E(ANGL)=434.969 | | E(DIHE)=2066.467 E(IMPR)=105.931 E(VDW )=1266.492 E(ELEC)=-19159.885 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=49.304 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=101.466 E(kin)=23.755 temperature=1.910 | | Etotal =82.667 grad(E)=0.444 E(BOND)=14.530 E(ANGL)=18.487 | | E(DIHE)=4.365 E(IMPR)=4.304 E(VDW )=53.391 E(ELEC)=100.258 | | E(HARM)=0.000 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=2.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13625.706 E(kin)=941.166 temperature=75.682 | | Etotal =-14566.873 grad(E)=13.595 E(BOND)=742.052 E(ANGL)=451.397 | | E(DIHE)=2064.227 E(IMPR)=98.144 E(VDW )=1289.248 E(ELEC)=-19264.230 | | E(HARM)=0.000 E(CDIH)=7.344 E(NCS )=0.000 E(NOE )=44.946 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13634.526 E(kin)=931.804 temperature=74.929 | | Etotal =-14566.330 grad(E)=13.723 E(BOND)=733.199 E(ANGL)=423.855 | | E(DIHE)=2064.598 E(IMPR)=102.325 E(VDW )=1316.840 E(ELEC)=-19263.586 | | E(HARM)=0.000 E(CDIH)=6.656 E(NCS )=0.000 E(NOE )=49.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.232 E(kin)=8.544 temperature=0.687 | | Etotal =9.933 grad(E)=0.144 E(BOND)=11.898 E(ANGL)=13.616 | | E(DIHE)=1.584 E(IMPR)=3.612 E(VDW )=11.444 E(ELEC)=15.550 | | E(HARM)=0.000 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=3.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13572.709 E(kin)=946.933 temperature=76.145 | | Etotal =-14519.642 grad(E)=13.948 E(BOND)=734.261 E(ANGL)=431.264 | | E(DIHE)=2065.844 E(IMPR)=104.729 E(VDW )=1283.274 E(ELEC)=-19194.452 | | E(HARM)=0.000 E(CDIH)=5.975 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=93.720 E(kin)=22.693 temperature=1.825 | | Etotal =75.357 grad(E)=0.404 E(BOND)=13.729 E(ANGL)=17.807 | | E(DIHE)=3.783 E(IMPR)=4.426 E(VDW )=50.074 E(ELEC)=95.768 | | E(HARM)=0.000 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=2.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13603.970 E(kin)=921.545 temperature=74.104 | | Etotal =-14525.515 grad(E)=14.059 E(BOND)=742.705 E(ANGL)=436.896 | | E(DIHE)=2067.486 E(IMPR)=105.988 E(VDW )=1303.049 E(ELEC)=-19235.978 | | E(HARM)=0.000 E(CDIH)=7.338 E(NCS )=0.000 E(NOE )=47.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13616.094 E(kin)=929.937 temperature=74.779 | | Etotal =-14546.031 grad(E)=13.795 E(BOND)=731.822 E(ANGL)=426.926 | | E(DIHE)=2060.797 E(IMPR)=104.825 E(VDW )=1288.401 E(ELEC)=-19217.733 | | E(HARM)=0.000 E(CDIH)=7.219 E(NCS )=0.000 E(NOE )=51.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.800 E(kin)=5.615 temperature=0.451 | | Etotal =9.825 grad(E)=0.121 E(BOND)=11.831 E(ANGL)=7.716 | | E(DIHE)=3.075 E(IMPR)=3.150 E(VDW )=10.378 E(ELEC)=22.681 | | E(HARM)=0.000 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=2.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13583.555 E(kin)=942.684 temperature=75.804 | | Etotal =-14526.239 grad(E)=13.910 E(BOND)=733.651 E(ANGL)=430.179 | | E(DIHE)=2064.582 E(IMPR)=104.753 E(VDW )=1284.556 E(ELEC)=-19200.272 | | E(HARM)=0.000 E(CDIH)=6.286 E(NCS )=0.000 E(NOE )=50.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=83.401 E(kin)=21.173 temperature=1.703 | | Etotal =66.436 grad(E)=0.362 E(BOND)=13.322 E(ANGL)=16.008 | | E(DIHE)=4.228 E(IMPR)=4.144 E(VDW )=43.731 E(ELEC)=84.314 | | E(HARM)=0.000 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=2.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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 4172 SELRPN: 695 atoms have been selected out of 4172 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 4172 SELRPN: 695 atoms have been selected out of 4172 SELRPN: 695 atoms have been selected out of 4172 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 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 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 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 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 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 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 81 atoms have been selected out of 4172 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : 0.01510 -0.00075 -0.00613 ang. mom. [amu A/ps] : -59077.17354 -13174.49021 -12757.73353 kin. ener. [Kcal/mol] : 0.06634 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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)=-13890.042 E(kin)=635.473 temperature=51.100 | | Etotal =-14525.515 grad(E)=14.059 E(BOND)=742.705 E(ANGL)=436.896 | | E(DIHE)=2067.486 E(IMPR)=105.988 E(VDW )=1303.049 E(ELEC)=-19235.978 | | E(HARM)=0.000 E(CDIH)=7.338 E(NCS )=0.000 E(NOE )=47.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14262.213 E(kin)=635.316 temperature=51.087 | | Etotal =-14897.529 grad(E)=11.344 E(BOND)=667.910 E(ANGL)=367.194 | | E(DIHE)=2053.480 E(IMPR)=88.793 E(VDW )=1336.188 E(ELEC)=-19462.622 | | E(HARM)=0.000 E(CDIH)=7.012 E(NCS )=0.000 E(NOE )=44.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14126.759 E(kin)=666.864 temperature=53.624 | | Etotal =-14793.623 grad(E)=11.876 E(BOND)=666.459 E(ANGL)=374.147 | | E(DIHE)=2055.328 E(IMPR)=95.982 E(VDW )=1286.491 E(ELEC)=-19330.264 | | E(HARM)=0.000 E(CDIH)=6.541 E(NCS )=0.000 E(NOE )=51.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.181 E(kin)=25.224 temperature=2.028 | | Etotal =90.803 grad(E)=0.561 E(BOND)=20.638 E(ANGL)=15.200 | | E(DIHE)=4.950 E(IMPR)=3.302 E(VDW )=29.808 E(ELEC)=77.663 | | E(HARM)=0.000 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=3.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14309.562 E(kin)=631.738 temperature=50.800 | | Etotal =-14941.300 grad(E)=10.919 E(BOND)=673.601 E(ANGL)=350.939 | | E(DIHE)=2054.219 E(IMPR)=89.808 E(VDW )=1387.590 E(ELEC)=-19551.620 | | E(HARM)=0.000 E(CDIH)=4.899 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14290.837 E(kin)=627.270 temperature=50.441 | | Etotal =-14918.107 grad(E)=11.172 E(BOND)=653.191 E(ANGL)=358.684 | | E(DIHE)=2056.251 E(IMPR)=91.679 E(VDW )=1375.121 E(ELEC)=-19508.121 | | E(HARM)=0.000 E(CDIH)=6.310 E(NCS )=0.000 E(NOE )=48.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.281 E(kin)=7.464 temperature=0.600 | | Etotal =12.902 grad(E)=0.194 E(BOND)=15.878 E(ANGL)=6.358 | | E(DIHE)=2.917 E(IMPR)=2.589 E(VDW )=18.850 E(ELEC)=27.955 | | E(HARM)=0.000 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=2.659 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14208.798 E(kin)=647.067 temperature=52.032 | | Etotal =-14855.865 grad(E)=11.524 E(BOND)=659.825 E(ANGL)=366.415 | | E(DIHE)=2055.789 E(IMPR)=93.830 E(VDW )=1330.806 E(ELEC)=-19419.193 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=50.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.958 E(kin)=27.164 temperature=2.184 | | Etotal =89.888 grad(E)=0.548 E(BOND)=19.571 E(ANGL)=13.982 | | E(DIHE)=4.089 E(IMPR)=3.665 E(VDW )=50.850 E(ELEC)=106.371 | | E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=3.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14308.175 E(kin)=621.069 temperature=49.942 | | Etotal =-14929.244 grad(E)=11.201 E(BOND)=667.228 E(ANGL)=362.242 | | E(DIHE)=2065.536 E(IMPR)=88.774 E(VDW )=1385.176 E(ELEC)=-19551.781 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=48.002 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14314.636 E(kin)=621.568 temperature=49.982 | | Etotal =-14936.205 grad(E)=11.071 E(BOND)=649.540 E(ANGL)=355.340 | | E(DIHE)=2059.280 E(IMPR)=90.103 E(VDW )=1385.558 E(ELEC)=-19531.827 | | E(HARM)=0.000 E(CDIH)=6.232 E(NCS )=0.000 E(NOE )=49.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.583 E(kin)=6.415 temperature=0.516 | | Etotal =6.893 grad(E)=0.165 E(BOND)=13.099 E(ANGL)=6.923 | | E(DIHE)=3.703 E(IMPR)=2.385 E(VDW )=4.096 E(ELEC)=15.797 | | E(HARM)=0.000 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=1.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14244.077 E(kin)=638.567 temperature=51.349 | | Etotal =-14882.645 grad(E)=11.373 E(BOND)=656.397 E(ANGL)=362.723 | | E(DIHE)=2056.953 E(IMPR)=92.588 E(VDW )=1349.057 E(ELEC)=-19456.738 | | E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=50.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.589 E(kin)=25.498 temperature=2.050 | | Etotal =82.684 grad(E)=0.505 E(BOND)=18.332 E(ANGL)=13.175 | | E(DIHE)=4.292 E(IMPR)=3.733 E(VDW )=48.944 E(ELEC)=102.204 | | E(HARM)=0.000 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=2.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14289.444 E(kin)=602.693 temperature=48.464 | | Etotal =-14892.136 grad(E)=11.458 E(BOND)=674.414 E(ANGL)=377.003 | | E(DIHE)=2063.620 E(IMPR)=88.181 E(VDW )=1364.500 E(ELEC)=-19514.914 | | E(HARM)=0.000 E(CDIH)=6.869 E(NCS )=0.000 E(NOE )=48.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14301.794 E(kin)=619.242 temperature=49.795 | | Etotal =-14921.035 grad(E)=11.123 E(BOND)=647.336 E(ANGL)=362.180 | | E(DIHE)=2067.617 E(IMPR)=90.287 E(VDW )=1342.717 E(ELEC)=-19484.235 | | E(HARM)=0.000 E(CDIH)=5.590 E(NCS )=0.000 E(NOE )=47.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.962 E(kin)=5.591 temperature=0.450 | | Etotal =8.695 grad(E)=0.172 E(BOND)=14.242 E(ANGL)=7.438 | | E(DIHE)=2.483 E(IMPR)=3.006 E(VDW )=20.392 E(ELEC)=23.168 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=1.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14258.506 E(kin)=633.736 temperature=50.960 | | Etotal =-14892.242 grad(E)=11.310 E(BOND)=654.132 E(ANGL)=362.587 | | E(DIHE)=2059.619 E(IMPR)=92.013 E(VDW )=1347.472 E(ELEC)=-19463.612 | | E(HARM)=0.000 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=49.379 | | 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 200 steps ----------------------- | E(kin)+E(total)=94.829 E(kin)=23.779 temperature=1.912 | | Etotal =73.640 grad(E)=0.459 E(BOND)=17.837 E(ANGL)=12.003 | | E(DIHE)=6.057 E(IMPR)=3.702 E(VDW )=43.683 E(ELEC)=90.056 | | E(HARM)=0.000 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=2.814 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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 4172 SELRPN: 695 atoms have been selected out of 4172 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 4172 SELRPN: 695 atoms have been selected out of 4172 SELRPN: 695 atoms have been selected out of 4172 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 SELRPN: 4172 atoms have been selected out of 4172 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 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 SELRPN: 7 atoms have been selected out of 4172 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 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 SELRPN: 8 atoms have been selected out of 4172 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 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 SELRPN: 10 atoms have been selected out of 4172 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 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 SELRPN: 3 atoms have been selected out of 4172 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 81 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 81 atoms have been selected out of 4172 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 89 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 87 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 SELRPN: 90 atoms have been selected out of 4172 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4172 atoms have been selected out of 4172 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= 12516 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 velocity [A/ps] : 0.01435 -0.00990 0.00325 ang. mom. [amu A/ps] : -7625.94362 23703.05659 2882.96018 kin. ener. [Kcal/mol] : 0.07842 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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)=-14580.112 E(kin)=312.024 temperature=25.091 | | Etotal =-14892.136 grad(E)=11.458 E(BOND)=674.414 E(ANGL)=377.003 | | E(DIHE)=2063.620 E(IMPR)=88.181 E(VDW )=1364.500 E(ELEC)=-19514.914 | | E(HARM)=0.000 E(CDIH)=6.869 E(NCS )=0.000 E(NOE )=48.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14924.649 E(kin)=324.441 temperature=26.089 | | Etotal =-15249.090 grad(E)=7.878 E(BOND)=596.443 E(ANGL)=295.125 | | E(DIHE)=2057.316 E(IMPR)=74.427 E(VDW )=1388.980 E(ELEC)=-19710.256 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=43.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14801.504 E(kin)=352.918 temperature=28.379 | | Etotal =-15154.422 grad(E)=8.594 E(BOND)=589.915 E(ANGL)=306.499 | | E(DIHE)=2062.141 E(IMPR)=77.942 E(VDW )=1345.935 E(ELEC)=-19589.729 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=47.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.445 E(kin)=24.425 temperature=1.964 | | Etotal =84.798 grad(E)=0.764 E(BOND)=18.392 E(ANGL)=16.124 | | E(DIHE)=2.968 E(IMPR)=1.874 E(VDW )=19.001 E(ELEC)=66.006 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=2.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14969.419 E(kin)=317.917 temperature=25.565 | | Etotal =-15287.336 grad(E)=7.338 E(BOND)=593.485 E(ANGL)=282.409 | | E(DIHE)=2050.901 E(IMPR)=76.325 E(VDW )=1451.772 E(ELEC)=-19794.264 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=45.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14949.844 E(kin)=316.076 temperature=25.417 | | Etotal =-15265.920 grad(E)=7.744 E(BOND)=578.131 E(ANGL)=290.360 | | E(DIHE)=2053.609 E(IMPR)=75.960 E(VDW )=1426.030 E(ELEC)=-19742.358 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=46.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.599 E(kin)=7.017 temperature=0.564 | | Etotal =12.995 grad(E)=0.329 E(BOND)=13.074 E(ANGL)=6.323 | | E(DIHE)=2.167 E(IMPR)=1.234 E(VDW )=17.522 E(ELEC)=30.196 | | E(HARM)=0.000 E(CDIH)=0.515 E(NCS )=0.000 E(NOE )=1.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14875.674 E(kin)=334.497 temperature=26.898 | | Etotal =-15210.171 grad(E)=8.169 E(BOND)=584.023 E(ANGL)=298.429 | | E(DIHE)=2057.875 E(IMPR)=76.951 E(VDW )=1385.982 E(ELEC)=-19666.044 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=47.086 | | 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 100 steps ----------------------- | E(kin)+E(total)=104.990 E(kin)=25.734 temperature=2.069 | | Etotal =82.388 grad(E)=0.726 E(BOND)=17.009 E(ANGL)=14.667 | | E(DIHE)=4.995 E(IMPR)=1.870 E(VDW )=44.021 E(ELEC)=91.968 | | E(HARM)=0.000 E(CDIH)=0.602 E(NCS )=0.000 E(NOE )=1.935 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14961.634 E(kin)=313.131 temperature=25.180 | | Etotal =-15274.765 grad(E)=7.593 E(BOND)=586.306 E(ANGL)=282.946 | | E(DIHE)=2051.338 E(IMPR)=75.529 E(VDW )=1431.478 E(ELEC)=-19754.779 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=47.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14969.538 E(kin)=309.953 temperature=24.924 | | Etotal =-15279.491 grad(E)=7.630 E(BOND)=579.122 E(ANGL)=287.911 | | E(DIHE)=2050.707 E(IMPR)=76.813 E(VDW )=1447.578 E(ELEC)=-19774.587 | | E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=47.300 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.068 E(kin)=4.871 temperature=0.392 | | Etotal =6.273 grad(E)=0.183 E(BOND)=12.418 E(ANGL)=4.166 | | E(DIHE)=2.049 E(IMPR)=1.458 E(VDW )=8.318 E(ELEC)=17.245 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=1.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14906.962 E(kin)=326.315 temperature=26.240 | | Etotal =-15233.278 grad(E)=7.989 E(BOND)=582.389 E(ANGL)=294.923 | | E(DIHE)=2055.486 E(IMPR)=76.905 E(VDW )=1406.514 E(ELEC)=-19702.225 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=47.157 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.486 E(kin)=24.151 temperature=1.942 | | Etotal =74.874 grad(E)=0.653 E(BOND)=15.799 E(ANGL)=13.182 | | E(DIHE)=5.427 E(IMPR)=1.745 E(VDW )=46.455 E(ELEC)=91.411 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=1.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14940.300 E(kin)=304.294 temperature=24.469 | | Etotal =-15244.594 grad(E)=7.981 E(BOND)=591.874 E(ANGL)=297.934 | | E(DIHE)=2064.859 E(IMPR)=74.161 E(VDW )=1399.637 E(ELEC)=-19723.476 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=44.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14953.832 E(kin)=308.193 temperature=24.783 | | Etotal =-15262.025 grad(E)=7.730 E(BOND)=577.656 E(ANGL)=287.026 | | E(DIHE)=2057.109 E(IMPR)=74.605 E(VDW )=1394.641 E(ELEC)=-19705.970 | | E(HARM)=0.000 E(CDIH)=5.872 E(NCS )=0.000 E(NOE )=47.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.276 E(kin)=3.513 temperature=0.282 | | Etotal =8.915 grad(E)=0.106 E(BOND)=11.734 E(ANGL)=4.203 | | E(DIHE)=4.196 E(IMPR)=0.966 E(VDW )=18.145 E(ELEC)=24.052 | | E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=2.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14918.680 E(kin)=321.785 temperature=25.876 | | Etotal =-15240.464 grad(E)=7.924 E(BOND)=581.206 E(ANGL)=292.949 | | E(DIHE)=2055.891 E(IMPR)=76.330 E(VDW )=1403.546 E(ELEC)=-19703.161 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=47.127 | | 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 200 steps ----------------------- | E(kin)+E(total)=86.066 E(kin)=22.408 temperature=1.802 | | Etotal =66.177 grad(E)=0.579 E(BOND)=15.028 E(ANGL)=12.101 | | E(DIHE)=5.195 E(IMPR)=1.873 E(VDW )=41.561 E(ELEC)=80.089 | | E(HARM)=0.000 E(CDIH)=0.618 E(NCS )=0.000 E(NOE )=1.851 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.59143 -5.35616 -0.84518 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= 12516 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15244.594 grad(E)=7.981 E(BOND)=591.874 E(ANGL)=297.934 | | E(DIHE)=2064.859 E(IMPR)=74.161 E(VDW )=1399.637 E(ELEC)=-19723.476 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=44.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15252.414 grad(E)=7.659 E(BOND)=588.132 E(ANGL)=294.401 | | E(DIHE)=2064.803 E(IMPR)=73.737 E(VDW )=1399.479 E(ELEC)=-19723.378 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=44.922 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-15308.246 grad(E)=4.981 E(BOND)=560.354 E(ANGL)=270.131 | | E(DIHE)=2064.344 E(IMPR)=70.793 E(VDW )=1398.179 E(ELEC)=-19722.499 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=44.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-15343.146 grad(E)=3.703 E(BOND)=537.862 E(ANGL)=259.636 | | E(DIHE)=2063.775 E(IMPR)=69.360 E(VDW )=1396.503 E(ELEC)=-19721.070 | | E(HARM)=0.000 E(CDIH)=5.801 E(NCS )=0.000 E(NOE )=44.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15370.170 grad(E)=3.363 E(BOND)=519.528 E(ANGL)=251.145 | | E(DIHE)=2062.803 E(IMPR)=69.380 E(VDW )=1393.868 E(ELEC)=-19717.703 | | E(HARM)=0.000 E(CDIH)=5.797 E(NCS )=0.000 E(NOE )=45.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0001 ----------------------- | Etotal =-15372.363 grad(E)=4.414 E(BOND)=515.813 E(ANGL)=249.085 | | E(DIHE)=2062.468 E(IMPR)=72.902 E(VDW )=1392.942 E(ELEC)=-19716.435 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=45.030 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-15374.966 grad(E)=6.032 E(BOND)=512.992 E(ANGL)=245.816 | | E(DIHE)=2061.333 E(IMPR)=77.132 E(VDW )=1388.678 E(ELEC)=-19711.875 | | E(HARM)=0.000 E(CDIH)=5.790 E(NCS )=0.000 E(NOE )=45.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-15387.653 grad(E)=2.355 E(BOND)=511.065 E(ANGL)=245.725 | | E(DIHE)=2061.833 E(IMPR)=66.264 E(VDW )=1390.614 E(ELEC)=-19714.044 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=45.087 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-15394.732 grad(E)=1.782 E(BOND)=508.242 E(ANGL)=244.166 | | E(DIHE)=2061.645 E(IMPR)=65.176 E(VDW )=1389.395 E(ELEC)=-19714.191 | | E(HARM)=0.000 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=45.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =-15399.313 grad(E)=2.675 E(BOND)=505.725 E(ANGL)=242.809 | | E(DIHE)=2061.365 E(IMPR)=66.913 E(VDW )=1387.429 E(ELEC)=-19714.443 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=45.169 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-15410.755 grad(E)=2.810 E(BOND)=502.776 E(ANGL)=240.810 | | E(DIHE)=2060.487 E(IMPR)=66.687 E(VDW )=1383.736 E(ELEC)=-19716.356 | | E(HARM)=0.000 E(CDIH)=5.803 E(NCS )=0.000 E(NOE )=45.301 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-15410.759 grad(E)=2.758 E(BOND)=502.777 E(ANGL)=240.818 | | E(DIHE)=2060.502 E(IMPR)=66.565 E(VDW )=1383.801 E(ELEC)=-19716.320 | | E(HARM)=0.000 E(CDIH)=5.801 E(NCS )=0.000 E(NOE )=45.298 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-15421.623 grad(E)=2.300 E(BOND)=501.490 E(ANGL)=239.075 | | E(DIHE)=2059.890 E(IMPR)=65.912 E(VDW )=1380.135 E(ELEC)=-19719.474 | | E(HARM)=0.000 E(CDIH)=5.930 E(NCS )=0.000 E(NOE )=45.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15421.651 grad(E)=2.186 E(BOND)=501.414 E(ANGL)=239.064 | | E(DIHE)=2059.916 E(IMPR)=65.655 E(VDW )=1380.299 E(ELEC)=-19719.324 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=45.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-15431.436 grad(E)=1.742 E(BOND)=501.085 E(ANGL)=236.539 | | E(DIHE)=2059.991 E(IMPR)=64.686 E(VDW )=1378.019 E(ELEC)=-19722.925 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=45.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-15433.657 grad(E)=2.571 E(BOND)=502.524 E(ANGL)=235.625 | | E(DIHE)=2060.102 E(IMPR)=66.151 E(VDW )=1376.468 E(ELEC)=-19725.625 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=45.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-15443.523 grad(E)=3.473 E(BOND)=505.063 E(ANGL)=233.926 | | E(DIHE)=2060.040 E(IMPR)=67.944 E(VDW )=1373.402 E(ELEC)=-19735.008 | | E(HARM)=0.000 E(CDIH)=5.826 E(NCS )=0.000 E(NOE )=45.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15443.846 grad(E)=2.923 E(BOND)=504.357 E(ANGL)=233.898 | | E(DIHE)=2060.040 E(IMPR)=66.556 E(VDW )=1373.808 E(ELEC)=-19733.594 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=45.290 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-15454.245 grad(E)=2.251 E(BOND)=506.986 E(ANGL)=233.784 | | E(DIHE)=2059.599 E(IMPR)=65.513 E(VDW )=1371.655 E(ELEC)=-19743.079 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=45.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-15454.249 grad(E)=2.297 E(BOND)=507.092 E(ANGL)=233.815 | | E(DIHE)=2059.591 E(IMPR)=65.608 E(VDW )=1371.618 E(ELEC)=-19743.275 | | E(HARM)=0.000 E(CDIH)=6.081 E(NCS )=0.000 E(NOE )=45.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-15462.795 grad(E)=1.530 E(BOND)=507.884 E(ANGL)=232.951 | | E(DIHE)=2059.397 E(IMPR)=64.085 E(VDW )=1370.869 E(ELEC)=-19749.270 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=45.165 | | E(COUP)=0.000 E(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 =-15463.840 grad(E)=1.983 E(BOND)=509.383 E(ANGL)=233.036 | | E(DIHE)=2059.318 E(IMPR)=64.680 E(VDW )=1370.620 E(ELEC)=-19752.215 | | E(HARM)=0.000 E(CDIH)=6.192 E(NCS )=0.000 E(NOE )=45.145 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-15466.779 grad(E)=2.914 E(BOND)=511.312 E(ANGL)=232.248 | | E(DIHE)=2059.255 E(IMPR)=66.318 E(VDW )=1370.398 E(ELEC)=-19757.321 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=45.084 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-15468.337 grad(E)=1.682 E(BOND)=510.088 E(ANGL)=232.243 | | E(DIHE)=2059.269 E(IMPR)=63.946 E(VDW )=1370.429 E(ELEC)=-19755.431 | | E(HARM)=0.000 E(CDIH)=6.016 E(NCS )=0.000 E(NOE )=45.103 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-15472.975 grad(E)=1.234 E(BOND)=509.394 E(ANGL)=231.228 | | E(DIHE)=2059.081 E(IMPR)=63.451 E(VDW )=1370.471 E(ELEC)=-19757.482 | | E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=45.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-15474.046 grad(E)=1.757 E(BOND)=509.645 E(ANGL)=230.896 | | E(DIHE)=2058.955 E(IMPR)=64.184 E(VDW )=1370.572 E(ELEC)=-19759.046 | | E(HARM)=0.000 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=45.024 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-15479.464 grad(E)=2.436 E(BOND)=507.585 E(ANGL)=230.329 | | E(DIHE)=2058.471 E(IMPR)=65.317 E(VDW )=1371.122 E(ELEC)=-19762.923 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=44.872 | | E(COUP)=0.000 E(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 =-15479.478 grad(E)=2.316 E(BOND)=507.631 E(ANGL)=230.317 | | E(DIHE)=2058.493 E(IMPR)=65.090 E(VDW )=1371.087 E(ELEC)=-19762.735 | | E(HARM)=0.000 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=44.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-15485.663 grad(E)=1.383 E(BOND)=506.016 E(ANGL)=230.399 | | E(DIHE)=2057.734 E(IMPR)=64.046 E(VDW )=1371.949 E(ELEC)=-19766.368 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=44.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15485.784 grad(E)=1.561 E(BOND)=505.984 E(ANGL)=230.558 | | E(DIHE)=2057.616 E(IMPR)=64.330 E(VDW )=1372.118 E(ELEC)=-19766.951 | | E(HARM)=0.000 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=44.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-15490.071 grad(E)=0.997 E(BOND)=504.472 E(ANGL)=229.868 | | E(DIHE)=2057.585 E(IMPR)=63.831 E(VDW )=1372.526 E(ELEC)=-19768.575 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=44.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-15491.481 grad(E)=1.245 E(BOND)=504.303 E(ANGL)=229.900 | | E(DIHE)=2057.571 E(IMPR)=63.915 E(VDW )=1373.030 E(ELEC)=-19770.178 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=44.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-15495.652 grad(E)=1.402 E(BOND)=502.633 E(ANGL)=229.108 | | E(DIHE)=2057.756 E(IMPR)=63.878 E(VDW )=1373.147 E(ELEC)=-19772.459 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=44.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-15495.748 grad(E)=1.636 E(BOND)=502.534 E(ANGL)=229.099 | | E(DIHE)=2057.795 E(IMPR)=64.142 E(VDW )=1373.186 E(ELEC)=-19772.862 | | E(HARM)=0.000 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=44.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-15499.468 grad(E)=1.974 E(BOND)=502.094 E(ANGL)=229.032 | | E(DIHE)=2058.058 E(IMPR)=63.865 E(VDW )=1373.722 E(ELEC)=-19776.725 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=44.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15499.530 grad(E)=1.739 E(BOND)=502.060 E(ANGL)=228.976 | | E(DIHE)=2058.025 E(IMPR)=63.580 E(VDW )=1373.648 E(ELEC)=-19776.287 | | E(HARM)=0.000 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=44.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-15503.880 grad(E)=1.347 E(BOND)=502.487 E(ANGL)=228.665 | | E(DIHE)=2058.259 E(IMPR)=63.265 E(VDW )=1374.373 E(ELEC)=-19781.108 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=44.560 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-15503.981 grad(E)=1.555 E(BOND)=502.728 E(ANGL)=228.722 | | E(DIHE)=2058.307 E(IMPR)=63.553 E(VDW )=1374.525 E(ELEC)=-19781.958 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=44.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-15507.958 grad(E)=1.391 E(BOND)=503.985 E(ANGL)=228.394 | | E(DIHE)=2058.397 E(IMPR)=63.487 E(VDW )=1375.298 E(ELEC)=-19787.572 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=44.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-15508.014 grad(E)=1.563 E(BOND)=504.267 E(ANGL)=228.425 | | E(DIHE)=2058.414 E(IMPR)=63.740 E(VDW )=1375.419 E(ELEC)=-19788.324 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=44.642 | | E(COUP)=0.000 E(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 =-15511.405 grad(E)=1.717 E(BOND)=505.668 E(ANGL)=227.526 | | E(DIHE)=2058.104 E(IMPR)=64.477 E(VDW )=1376.498 E(ELEC)=-19793.996 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=44.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-15511.494 grad(E)=1.466 E(BOND)=505.353 E(ANGL)=227.571 | | E(DIHE)=2058.142 E(IMPR)=64.055 E(VDW )=1376.333 E(ELEC)=-19793.219 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=44.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-15515.005 grad(E)=1.070 E(BOND)=505.977 E(ANGL)=226.580 | | E(DIHE)=2058.040 E(IMPR)=63.262 E(VDW )=1377.308 E(ELEC)=-19796.739 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=45.003 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-15515.085 grad(E)=1.231 E(BOND)=506.245 E(ANGL)=226.495 | | E(DIHE)=2058.028 E(IMPR)=63.377 E(VDW )=1377.498 E(ELEC)=-19797.353 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=45.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-15518.016 grad(E)=1.144 E(BOND)=506.667 E(ANGL)=225.855 | | E(DIHE)=2057.904 E(IMPR)=63.440 E(VDW )=1378.540 E(ELEC)=-19800.960 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=45.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-15518.089 grad(E)=1.338 E(BOND)=506.889 E(ANGL)=225.828 | | E(DIHE)=2057.885 E(IMPR)=63.654 E(VDW )=1378.747 E(ELEC)=-19801.627 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=45.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-15519.497 grad(E)=2.035 E(BOND)=508.014 E(ANGL)=225.768 | | E(DIHE)=2057.654 E(IMPR)=64.633 E(VDW )=1380.349 E(ELEC)=-19806.589 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=45.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-15520.051 grad(E)=1.245 E(BOND)=507.461 E(ANGL)=225.683 | | E(DIHE)=2057.728 E(IMPR)=63.557 E(VDW )=1379.773 E(ELEC)=-19804.871 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=45.306 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-15522.490 grad(E)=0.887 E(BOND)=507.375 E(ANGL)=225.389 | | E(DIHE)=2057.724 E(IMPR)=62.991 E(VDW )=1380.996 E(ELEC)=-19807.756 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=45.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-15523.057 grad(E)=1.242 E(BOND)=507.721 E(ANGL)=225.429 | | E(DIHE)=2057.731 E(IMPR)=63.093 E(VDW )=1381.977 E(ELEC)=-19809.963 | | E(HARM)=0.000 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=45.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-15525.121 grad(E)=1.728 E(BOND)=506.623 E(ANGL)=224.866 | | E(DIHE)=2057.831 E(IMPR)=63.554 E(VDW )=1384.481 E(ELEC)=-19813.439 | | E(HARM)=0.000 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=45.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-15525.340 grad(E)=1.287 E(BOND)=506.753 E(ANGL)=224.908 | | E(DIHE)=2057.802 E(IMPR)=62.989 E(VDW )=1383.872 E(ELEC)=-19812.621 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=45.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-15527.773 grad(E)=0.966 E(BOND)=505.153 E(ANGL)=224.398 | | E(DIHE)=2057.628 E(IMPR)=62.704 E(VDW )=1386.008 E(ELEC)=-19814.418 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=45.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-15527.783 grad(E)=1.030 E(BOND)=505.083 E(ANGL)=224.392 | | E(DIHE)=2057.617 E(IMPR)=62.764 E(VDW )=1386.164 E(ELEC)=-19814.544 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=45.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-15529.714 grad(E)=0.792 E(BOND)=504.278 E(ANGL)=224.445 | | E(DIHE)=2057.354 E(IMPR)=62.359 E(VDW )=1387.695 E(ELEC)=-19816.632 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=45.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-15529.823 grad(E)=0.982 E(BOND)=504.169 E(ANGL)=224.549 | | E(DIHE)=2057.282 E(IMPR)=62.463 E(VDW )=1388.169 E(ELEC)=-19817.260 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=45.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-15531.034 grad(E)=1.522 E(BOND)=504.440 E(ANGL)=224.994 | | E(DIHE)=2056.897 E(IMPR)=63.050 E(VDW )=1389.925 E(ELEC)=-19821.261 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=45.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-15531.199 grad(E)=1.102 E(BOND)=504.275 E(ANGL)=224.817 | | E(DIHE)=2056.993 E(IMPR)=62.598 E(VDW )=1389.464 E(ELEC)=-19820.233 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=45.336 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-15532.795 grad(E)=0.831 E(BOND)=504.806 E(ANGL)=225.248 | | E(DIHE)=2056.870 E(IMPR)=62.193 E(VDW )=1390.826 E(ELEC)=-19823.563 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=45.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-15532.837 grad(E)=0.967 E(BOND)=504.968 E(ANGL)=225.372 | | E(DIHE)=2056.849 E(IMPR)=62.264 E(VDW )=1391.091 E(ELEC)=-19824.197 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=45.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-15534.655 grad(E)=0.720 E(BOND)=505.148 E(ANGL)=225.250 | | E(DIHE)=2056.650 E(IMPR)=62.189 E(VDW )=1392.486 E(ELEC)=-19826.894 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=45.145 | | 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= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-15535.094 grad(E)=1.038 E(BOND)=505.596 E(ANGL)=225.381 | | E(DIHE)=2056.504 E(IMPR)=62.522 E(VDW )=1393.621 E(ELEC)=-19829.019 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=45.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-15536.266 grad(E)=1.555 E(BOND)=506.434 E(ANGL)=225.098 | | E(DIHE)=2056.097 E(IMPR)=63.352 E(VDW )=1396.067 E(ELEC)=-19833.456 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=44.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-15536.618 grad(E)=0.994 E(BOND)=506.018 E(ANGL)=225.097 | | E(DIHE)=2056.225 E(IMPR)=62.621 E(VDW )=1395.255 E(ELEC)=-19832.019 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=44.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-15538.289 grad(E)=0.709 E(BOND)=506.604 E(ANGL)=224.817 | | E(DIHE)=2055.983 E(IMPR)=62.376 E(VDW )=1396.550 E(ELEC)=-19834.920 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=44.855 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-15538.355 grad(E)=0.847 E(BOND)=506.851 E(ANGL)=224.813 | | E(DIHE)=2055.927 E(IMPR)=62.460 E(VDW )=1396.872 E(ELEC)=-19835.617 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=44.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-15540.031 grad(E)=0.722 E(BOND)=507.470 E(ANGL)=225.195 | | E(DIHE)=2056.031 E(IMPR)=62.143 E(VDW )=1397.996 E(ELEC)=-19839.025 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=44.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-15540.241 grad(E)=0.997 E(BOND)=507.998 E(ANGL)=225.523 | | E(DIHE)=2056.090 E(IMPR)=62.206 E(VDW )=1398.580 E(ELEC)=-19840.726 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=44.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-15540.671 grad(E)=1.893 E(BOND)=508.731 E(ANGL)=226.033 | | E(DIHE)=2056.225 E(IMPR)=63.144 E(VDW )=1400.452 E(ELEC)=-19845.144 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=44.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-15541.306 grad(E)=0.975 E(BOND)=508.298 E(ANGL)=225.733 | | E(DIHE)=2056.162 E(IMPR)=62.132 E(VDW )=1399.620 E(ELEC)=-19843.222 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=44.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-15542.714 grad(E)=0.614 E(BOND)=508.054 E(ANGL)=225.571 | | E(DIHE)=2056.247 E(IMPR)=61.820 E(VDW )=1400.630 E(ELEC)=-19844.945 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=44.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-15542.959 grad(E)=0.789 E(BOND)=508.119 E(ANGL)=225.611 | | E(DIHE)=2056.308 E(IMPR)=61.852 E(VDW )=1401.281 E(ELEC)=-19846.018 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=44.463 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-15544.338 grad(E)=0.691 E(BOND)=507.562 E(ANGL)=224.989 | | E(DIHE)=2056.403 E(IMPR)=61.936 E(VDW )=1402.418 E(ELEC)=-19847.409 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=44.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-15544.449 grad(E)=0.903 E(BOND)=507.476 E(ANGL)=224.837 | | E(DIHE)=2056.445 E(IMPR)=62.142 E(VDW )=1402.856 E(ELEC)=-19847.928 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=44.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-15545.202 grad(E)=1.353 E(BOND)=507.197 E(ANGL)=224.668 | | E(DIHE)=2056.470 E(IMPR)=62.873 E(VDW )=1404.446 E(ELEC)=-19850.467 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=44.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-15545.445 grad(E)=0.854 E(BOND)=507.201 E(ANGL)=224.666 | | E(DIHE)=2056.458 E(IMPR)=62.306 E(VDW )=1403.910 E(ELEC)=-19849.629 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=44.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-15546.542 grad(E)=0.658 E(BOND)=506.923 E(ANGL)=224.843 | | E(DIHE)=2056.398 E(IMPR)=62.216 E(VDW )=1404.975 E(ELEC)=-19851.529 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=44.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-15546.604 grad(E)=0.816 E(BOND)=506.901 E(ANGL)=224.945 | | E(DIHE)=2056.385 E(IMPR)=62.333 E(VDW )=1405.303 E(ELEC)=-19852.102 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=44.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-15547.662 grad(E)=0.866 E(BOND)=506.694 E(ANGL)=225.110 | | E(DIHE)=2056.193 E(IMPR)=62.294 E(VDW )=1406.769 E(ELEC)=-19854.419 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=44.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-15547.662 grad(E)=0.864 E(BOND)=506.694 E(ANGL)=225.110 | | E(DIHE)=2056.194 E(IMPR)=62.292 E(VDW )=1406.765 E(ELEC)=-19854.413 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=44.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-15548.699 grad(E)=0.835 E(BOND)=506.691 E(ANGL)=224.959 | | E(DIHE)=2056.054 E(IMPR)=62.252 E(VDW )=1408.421 E(ELEC)=-19856.809 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=44.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-15548.699 grad(E)=0.819 E(BOND)=506.687 E(ANGL)=224.959 | | E(DIHE)=2056.057 E(IMPR)=62.240 E(VDW )=1408.389 E(ELEC)=-19856.764 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=44.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-15549.961 grad(E)=0.561 E(BOND)=506.882 E(ANGL)=224.572 | | E(DIHE)=2056.027 E(IMPR)=61.990 E(VDW )=1409.910 E(ELEC)=-19859.067 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=44.424 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-15550.139 grad(E)=0.742 E(BOND)=507.151 E(ANGL)=224.468 | | E(DIHE)=2056.021 E(IMPR)=62.049 E(VDW )=1410.754 E(ELEC)=-19860.314 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=44.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-15551.451 grad(E)=0.724 E(BOND)=507.823 E(ANGL)=224.159 | | E(DIHE)=2055.911 E(IMPR)=62.045 E(VDW )=1412.692 E(ELEC)=-19863.972 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=44.562 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-15551.467 grad(E)=0.809 E(BOND)=507.957 E(ANGL)=224.152 | | E(DIHE)=2055.899 E(IMPR)=62.100 E(VDW )=1412.938 E(ELEC)=-19864.426 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=44.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-15551.953 grad(E)=1.477 E(BOND)=509.350 E(ANGL)=224.188 | | E(DIHE)=2055.918 E(IMPR)=62.533 E(VDW )=1415.024 E(ELEC)=-19869.002 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=44.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-15552.280 grad(E)=0.848 E(BOND)=508.727 E(ANGL)=224.118 | | E(DIHE)=2055.906 E(IMPR)=62.008 E(VDW )=1414.204 E(ELEC)=-19867.229 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=44.644 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-15553.281 grad(E)=0.585 E(BOND)=509.503 E(ANGL)=223.918 | | E(DIHE)=2055.790 E(IMPR)=62.040 E(VDW )=1415.357 E(ELEC)=-19869.875 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=44.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-15553.338 grad(E)=0.717 E(BOND)=509.804 E(ANGL)=223.896 | | E(DIHE)=2055.759 E(IMPR)=62.172 E(VDW )=1415.711 E(ELEC)=-19870.671 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=44.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-15554.324 grad(E)=0.566 E(BOND)=510.083 E(ANGL)=223.669 | | E(DIHE)=2055.641 E(IMPR)=61.982 E(VDW )=1416.740 E(ELEC)=-19872.408 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=44.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-15554.423 grad(E)=0.749 E(BOND)=510.298 E(ANGL)=223.628 | | E(DIHE)=2055.598 E(IMPR)=62.055 E(VDW )=1417.198 E(ELEC)=-19873.162 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=44.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-15555.455 grad(E)=0.877 E(BOND)=510.177 E(ANGL)=223.650 | | E(DIHE)=2055.565 E(IMPR)=62.123 E(VDW )=1418.534 E(ELEC)=-19875.446 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=44.581 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-15555.458 grad(E)=0.835 E(BOND)=510.171 E(ANGL)=223.641 | | E(DIHE)=2055.566 E(IMPR)=62.091 E(VDW )=1418.470 E(ELEC)=-19875.339 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=44.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-15556.486 grad(E)=0.715 E(BOND)=510.016 E(ANGL)=224.164 | | E(DIHE)=2055.435 E(IMPR)=61.990 E(VDW )=1419.727 E(ELEC)=-19877.681 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=44.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-15556.486 grad(E)=0.710 E(BOND)=510.016 E(ANGL)=224.160 | | E(DIHE)=2055.436 E(IMPR)=61.987 E(VDW )=1419.719 E(ELEC)=-19877.667 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=44.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-15557.462 grad(E)=0.569 E(BOND)=509.759 E(ANGL)=224.553 | | E(DIHE)=2055.330 E(IMPR)=61.964 E(VDW )=1420.637 E(ELEC)=-19879.402 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=44.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-15557.568 grad(E)=0.762 E(BOND)=509.743 E(ANGL)=224.805 | | E(DIHE)=2055.286 E(IMPR)=62.095 E(VDW )=1421.065 E(ELEC)=-19880.190 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=44.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-15557.847 grad(E)=1.395 E(BOND)=509.188 E(ANGL)=225.360 | | E(DIHE)=2055.328 E(IMPR)=62.499 E(VDW )=1422.348 E(ELEC)=-19882.023 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=44.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-15558.189 grad(E)=0.733 E(BOND)=509.359 E(ANGL)=225.079 | | E(DIHE)=2055.307 E(IMPR)=61.990 E(VDW )=1421.794 E(ELEC)=-19881.244 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=44.152 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-15558.986 grad(E)=0.475 E(BOND)=508.763 E(ANGL)=225.066 | | E(DIHE)=2055.240 E(IMPR)=61.868 E(VDW )=1422.478 E(ELEC)=-19881.877 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=44.096 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-15559.128 grad(E)=0.621 E(BOND)=508.494 E(ANGL)=225.132 | | E(DIHE)=2055.202 E(IMPR)=61.950 E(VDW )=1422.922 E(ELEC)=-19882.277 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=44.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-15560.005 grad(E)=0.554 E(BOND)=508.229 E(ANGL)=225.093 | | E(DIHE)=2055.154 E(IMPR)=61.889 E(VDW )=1423.776 E(ELEC)=-19883.519 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=44.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-15560.092 grad(E)=0.745 E(BOND)=508.201 E(ANGL)=225.131 | | E(DIHE)=2055.135 E(IMPR)=61.997 E(VDW )=1424.151 E(ELEC)=-19884.051 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=44.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-15560.667 grad(E)=1.026 E(BOND)=508.747 E(ANGL)=225.272 | | E(DIHE)=2055.036 E(IMPR)=62.328 E(VDW )=1425.450 E(ELEC)=-19886.853 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=44.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-15560.779 grad(E)=0.699 E(BOND)=508.543 E(ANGL)=225.199 | | E(DIHE)=2055.063 E(IMPR)=62.045 E(VDW )=1425.072 E(ELEC)=-19886.050 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=44.090 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-15561.601 grad(E)=0.531 E(BOND)=509.012 E(ANGL)=225.197 | | E(DIHE)=2054.937 E(IMPR)=62.087 E(VDW )=1425.880 E(ELEC)=-19888.149 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=44.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-15561.720 grad(E)=0.728 E(BOND)=509.365 E(ANGL)=225.262 | | E(DIHE)=2054.870 E(IMPR)=62.265 E(VDW )=1426.335 E(ELEC)=-19889.306 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=44.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-15562.313 grad(E)=1.069 E(BOND)=509.785 E(ANGL)=225.355 | | E(DIHE)=2054.792 E(IMPR)=62.490 E(VDW )=1427.772 E(ELEC)=-19892.107 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=44.256 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-15562.407 grad(E)=0.756 E(BOND)=509.631 E(ANGL)=225.302 | | E(DIHE)=2054.811 E(IMPR)=62.253 E(VDW )=1427.380 E(ELEC)=-19891.352 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=44.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-15563.281 grad(E)=0.502 E(BOND)=509.577 E(ANGL)=225.290 | | E(DIHE)=2054.674 E(IMPR)=62.185 E(VDW )=1428.482 E(ELEC)=-19893.095 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=44.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-15563.351 grad(E)=0.628 E(BOND)=509.631 E(ANGL)=225.337 | | E(DIHE)=2054.625 E(IMPR)=62.277 E(VDW )=1428.901 E(ELEC)=-19893.743 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=44.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-15564.151 grad(E)=0.544 E(BOND)=509.770 E(ANGL)=225.315 | | E(DIHE)=2054.483 E(IMPR)=62.207 E(VDW )=1429.937 E(ELEC)=-19895.556 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=44.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-15564.195 grad(E)=0.680 E(BOND)=509.868 E(ANGL)=225.340 | | E(DIHE)=2054.444 E(IMPR)=62.281 E(VDW )=1430.249 E(ELEC)=-19896.092 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=44.406 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-15564.905 grad(E)=0.815 E(BOND)=510.575 E(ANGL)=225.525 | | E(DIHE)=2054.329 E(IMPR)=62.239 E(VDW )=1431.644 E(ELEC)=-19899.076 | | E(HARM)=0.000 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=44.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-15564.923 grad(E)=0.697 E(BOND)=510.452 E(ANGL)=225.484 | | E(DIHE)=2054.344 E(IMPR)=62.177 E(VDW )=1431.451 E(ELEC)=-19898.669 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=44.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-15565.696 grad(E)=0.625 E(BOND)=510.907 E(ANGL)=225.627 | | E(DIHE)=2054.339 E(IMPR)=62.103 E(VDW )=1432.678 E(ELEC)=-19901.252 | | E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=44.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-15565.699 grad(E)=0.663 E(BOND)=510.946 E(ANGL)=225.643 | | E(DIHE)=2054.340 E(IMPR)=62.125 E(VDW )=1432.757 E(ELEC)=-19901.417 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=44.503 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-15566.546 grad(E)=0.578 E(BOND)=510.682 E(ANGL)=225.629 | | E(DIHE)=2054.387 E(IMPR)=62.037 E(VDW )=1433.909 E(ELEC)=-19903.066 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=44.522 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-15566.584 grad(E)=0.708 E(BOND)=510.666 E(ANGL)=225.661 | | E(DIHE)=2054.401 E(IMPR)=62.098 E(VDW )=1434.213 E(ELEC)=-19903.492 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=44.528 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-15566.941 grad(E)=1.145 E(BOND)=509.875 E(ANGL)=225.339 | | E(DIHE)=2054.417 E(IMPR)=62.662 E(VDW )=1435.656 E(ELEC)=-19904.800 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=44.581 | | 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= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-15567.138 grad(E)=0.666 E(BOND)=510.120 E(ANGL)=225.425 | | E(DIHE)=2054.409 E(IMPR)=62.217 E(VDW )=1435.112 E(ELEC)=-19904.314 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=44.560 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-15567.820 grad(E)=0.422 E(BOND)=509.546 E(ANGL)=225.178 | | E(DIHE)=2054.470 E(IMPR)=62.071 E(VDW )=1435.928 E(ELEC)=-19904.985 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=44.604 | | 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= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-15567.943 grad(E)=0.544 E(BOND)=509.286 E(ANGL)=225.085 | | E(DIHE)=2054.513 E(IMPR)=62.100 E(VDW )=1436.459 E(ELEC)=-19905.411 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=44.634 | | 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-15568.640 grad(E)=0.449 E(BOND)=509.272 E(ANGL)=224.942 | | E(DIHE)=2054.582 E(IMPR)=62.161 E(VDW )=1437.275 E(ELEC)=-19906.930 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=44.659 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-15568.708 grad(E)=0.597 E(BOND)=509.342 E(ANGL)=224.933 | | E(DIHE)=2054.615 E(IMPR)=62.272 E(VDW )=1437.628 E(ELEC)=-19907.575 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=44.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-15569.205 grad(E)=0.949 E(BOND)=509.545 E(ANGL)=225.110 | | E(DIHE)=2054.591 E(IMPR)=62.201 E(VDW )=1438.856 E(ELEC)=-19909.559 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=44.671 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-15569.275 grad(E)=0.685 E(BOND)=509.452 E(ANGL)=225.039 | | E(DIHE)=2054.595 E(IMPR)=62.093 E(VDW )=1438.534 E(ELEC)=-19909.045 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=44.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-15569.860 grad(E)=0.612 E(BOND)=509.430 E(ANGL)=225.090 | | E(DIHE)=2054.472 E(IMPR)=61.961 E(VDW )=1439.480 E(ELEC)=-19910.313 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=44.655 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-15569.860 grad(E)=0.632 E(BOND)=509.433 E(ANGL)=225.094 | | E(DIHE)=2054.468 E(IMPR)=61.968 E(VDW )=1439.511 E(ELEC)=-19910.354 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=44.655 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-15570.509 grad(E)=0.447 E(BOND)=509.287 E(ANGL)=225.025 | | E(DIHE)=2054.446 E(IMPR)=61.847 E(VDW )=1440.275 E(ELEC)=-19911.387 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=44.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-15570.574 grad(E)=0.579 E(BOND)=509.281 E(ANGL)=225.034 | | E(DIHE)=2054.440 E(IMPR)=61.902 E(VDW )=1440.609 E(ELEC)=-19911.831 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=44.621 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-15571.214 grad(E)=0.610 E(BOND)=509.429 E(ANGL)=224.873 | | E(DIHE)=2054.462 E(IMPR)=61.899 E(VDW )=1441.525 E(ELEC)=-19913.320 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=44.560 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-15571.217 grad(E)=0.654 E(BOND)=509.452 E(ANGL)=224.869 | | E(DIHE)=2054.464 E(IMPR)=61.921 E(VDW )=1441.594 E(ELEC)=-19913.430 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=44.555 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-15571.787 grad(E)=0.610 E(BOND)=509.990 E(ANGL)=224.927 | | E(DIHE)=2054.565 E(IMPR)=61.867 E(VDW )=1442.505 E(ELEC)=-19915.469 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=44.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-15571.795 grad(E)=0.544 E(BOND)=509.921 E(ANGL)=224.911 | | E(DIHE)=2054.554 E(IMPR)=61.833 E(VDW )=1442.411 E(ELEC)=-19915.261 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=44.483 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-15572.370 grad(E)=0.418 E(BOND)=510.119 E(ANGL)=225.069 | | E(DIHE)=2054.531 E(IMPR)=61.782 E(VDW )=1442.923 E(ELEC)=-19916.590 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=44.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-15572.512 grad(E)=0.613 E(BOND)=510.396 E(ANGL)=225.271 | | E(DIHE)=2054.516 E(IMPR)=61.846 E(VDW )=1443.339 E(ELEC)=-19917.647 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=44.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-15572.664 grad(E)=1.165 E(BOND)=510.575 E(ANGL)=225.217 | | E(DIHE)=2054.406 E(IMPR)=62.421 E(VDW )=1444.197 E(ELEC)=-19919.177 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=44.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-15572.913 grad(E)=0.593 E(BOND)=510.453 E(ANGL)=225.213 | | E(DIHE)=2054.453 E(IMPR)=61.932 E(VDW )=1443.815 E(ELEC)=-19918.505 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=44.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-15573.462 grad(E)=0.384 E(BOND)=510.249 E(ANGL)=224.920 | | E(DIHE)=2054.545 E(IMPR)=61.815 E(VDW )=1444.251 E(ELEC)=-19918.909 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=44.304 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-15573.612 grad(E)=0.500 E(BOND)=510.199 E(ANGL)=224.750 | | E(DIHE)=2054.627 E(IMPR)=61.810 E(VDW )=1444.634 E(ELEC)=-19919.253 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=44.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-15574.200 grad(E)=0.511 E(BOND)=510.065 E(ANGL)=224.790 | | E(DIHE)=2054.639 E(IMPR)=61.819 E(VDW )=1445.121 E(ELEC)=-19920.153 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=44.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-15574.221 grad(E)=0.617 E(BOND)=510.067 E(ANGL)=224.822 | | E(DIHE)=2054.642 E(IMPR)=61.874 E(VDW )=1445.235 E(ELEC)=-19920.359 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=44.188 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-15574.627 grad(E)=0.708 E(BOND)=510.227 E(ANGL)=225.226 | | E(DIHE)=2054.570 E(IMPR)=61.921 E(VDW )=1445.803 E(ELEC)=-19921.787 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=44.131 | | 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= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-15574.678 grad(E)=0.508 E(BOND)=510.156 E(ANGL)=225.105 | | E(DIHE)=2054.587 E(IMPR)=61.814 E(VDW )=1445.658 E(ELEC)=-19921.431 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=44.145 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-15575.132 grad(E)=0.360 E(BOND)=510.120 E(ANGL)=225.257 | | E(DIHE)=2054.546 E(IMPR)=61.717 E(VDW )=1445.922 E(ELEC)=-19922.106 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=44.131 | | 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= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-15575.263 grad(E)=0.507 E(BOND)=510.180 E(ANGL)=225.452 | | E(DIHE)=2054.510 E(IMPR)=61.740 E(VDW )=1446.166 E(ELEC)=-19922.710 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=44.120 | | 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= 149 ------ stepsize= 0.0004 ----------------------- | Etotal =-15575.543 grad(E)=0.910 E(BOND)=509.777 E(ANGL)=225.480 | | E(DIHE)=2054.385 E(IMPR)=62.074 E(VDW )=1446.602 E(ELEC)=-19923.227 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=44.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-15575.647 grad(E)=0.573 E(BOND)=509.880 E(ANGL)=225.446 | | E(DIHE)=2054.426 E(IMPR)=61.828 E(VDW )=1446.450 E(ELEC)=-19923.051 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=44.130 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-15576.074 grad(E)=0.454 E(BOND)=509.548 E(ANGL)=225.479 | | E(DIHE)=2054.415 E(IMPR)=61.743 E(VDW )=1446.689 E(ELEC)=-19923.309 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=44.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-15576.079 grad(E)=0.507 E(BOND)=509.517 E(ANGL)=225.490 | | E(DIHE)=2054.414 E(IMPR)=61.762 E(VDW )=1446.720 E(ELEC)=-19923.342 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=44.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-15576.515 grad(E)=0.397 E(BOND)=509.552 E(ANGL)=225.518 | | E(DIHE)=2054.411 E(IMPR)=61.735 E(VDW )=1446.906 E(ELEC)=-19924.021 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=44.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-15576.554 grad(E)=0.518 E(BOND)=509.603 E(ANGL)=225.551 | | E(DIHE)=2054.411 E(IMPR)=61.796 E(VDW )=1446.983 E(ELEC)=-19924.293 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=44.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-15576.953 grad(E)=0.640 E(BOND)=510.155 E(ANGL)=225.594 | | E(DIHE)=2054.393 E(IMPR)=61.926 E(VDW )=1447.213 E(ELEC)=-19925.704 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=44.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-15576.963 grad(E)=0.548 E(BOND)=510.066 E(ANGL)=225.580 | | E(DIHE)=2054.396 E(IMPR)=61.866 E(VDW )=1447.181 E(ELEC)=-19925.510 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=44.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-15577.449 grad(E)=0.411 E(BOND)=510.538 E(ANGL)=225.482 | | E(DIHE)=2054.383 E(IMPR)=61.794 E(VDW )=1447.377 E(ELEC)=-19926.549 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=44.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-15577.467 grad(E)=0.489 E(BOND)=510.673 E(ANGL)=225.476 | | E(DIHE)=2054.381 E(IMPR)=61.823 E(VDW )=1447.424 E(ELEC)=-19926.786 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=44.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-15577.891 grad(E)=0.560 E(BOND)=510.611 E(ANGL)=225.353 | | E(DIHE)=2054.390 E(IMPR)=61.820 E(VDW )=1447.602 E(ELEC)=-19927.282 | | E(HARM)=0.000 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=44.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-15577.893 grad(E)=0.593 E(BOND)=510.613 E(ANGL)=225.349 | | E(DIHE)=2054.391 E(IMPR)=61.834 E(VDW )=1447.613 E(ELEC)=-19927.312 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=44.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-15578.287 grad(E)=0.518 E(BOND)=510.442 E(ANGL)=225.349 | | E(DIHE)=2054.344 E(IMPR)=61.752 E(VDW )=1447.829 E(ELEC)=-19927.719 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=44.604 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-15578.289 grad(E)=0.479 E(BOND)=510.448 E(ANGL)=225.345 | | E(DIHE)=2054.347 E(IMPR)=61.739 E(VDW )=1447.813 E(ELEC)=-19927.691 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=44.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-15578.680 grad(E)=0.323 E(BOND)=510.354 E(ANGL)=225.368 | | E(DIHE)=2054.291 E(IMPR)=61.650 E(VDW )=1447.908 E(ELEC)=-19928.041 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=44.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-15578.813 grad(E)=0.431 E(BOND)=510.345 E(ANGL)=225.441 | | E(DIHE)=2054.237 E(IMPR)=61.672 E(VDW )=1448.010 E(ELEC)=-19928.395 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=44.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0004 ----------------------- | Etotal =-15579.296 grad(E)=0.393 E(BOND)=510.329 E(ANGL)=225.632 | | E(DIHE)=2054.224 E(IMPR)=61.543 E(VDW )=1448.306 E(ELEC)=-19929.289 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=44.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-15579.306 grad(E)=0.451 E(BOND)=510.350 E(ANGL)=225.678 | | E(DIHE)=2054.223 E(IMPR)=61.549 E(VDW )=1448.356 E(ELEC)=-19929.435 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=44.881 | | 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= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-15579.603 grad(E)=0.746 E(BOND)=509.785 E(ANGL)=225.695 | | E(DIHE)=2054.227 E(IMPR)=61.683 E(VDW )=1448.756 E(ELEC)=-19929.834 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=44.978 | | 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= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-15579.659 grad(E)=0.519 E(BOND)=509.915 E(ANGL)=225.672 | | E(DIHE)=2054.224 E(IMPR)=61.559 E(VDW )=1448.640 E(ELEC)=-19929.722 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=44.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-15580.019 grad(E)=0.450 E(BOND)=509.374 E(ANGL)=225.621 | | E(DIHE)=2054.167 E(IMPR)=61.482 E(VDW )=1448.949 E(ELEC)=-19929.746 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=45.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-15580.019 grad(E)=0.460 E(BOND)=509.363 E(ANGL)=225.622 | | E(DIHE)=2054.166 E(IMPR)=61.485 E(VDW )=1448.957 E(ELEC)=-19929.746 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=45.002 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-15580.353 grad(E)=0.421 E(BOND)=509.120 E(ANGL)=225.520 | | E(DIHE)=2054.070 E(IMPR)=61.545 E(VDW )=1449.182 E(ELEC)=-19929.952 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=45.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-15580.364 grad(E)=0.501 E(BOND)=509.081 E(ANGL)=225.507 | | E(DIHE)=2054.051 E(IMPR)=61.594 E(VDW )=1449.232 E(ELEC)=-19929.996 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=45.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-15580.726 grad(E)=0.442 E(BOND)=509.183 E(ANGL)=225.456 | | E(DIHE)=2054.032 E(IMPR)=61.623 E(VDW )=1449.526 E(ELEC)=-19930.696 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=45.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-15580.727 grad(E)=0.467 E(BOND)=509.194 E(ANGL)=225.456 | | E(DIHE)=2054.031 E(IMPR)=61.636 E(VDW )=1449.543 E(ELEC)=-19930.736 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=45.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-15581.079 grad(E)=0.371 E(BOND)=509.508 E(ANGL)=225.428 | | E(DIHE)=2053.945 E(IMPR)=61.715 E(VDW )=1449.795 E(ELEC)=-19931.561 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=44.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-15581.084 grad(E)=0.416 E(BOND)=509.560 E(ANGL)=225.431 | | E(DIHE)=2053.935 E(IMPR)=61.748 E(VDW )=1449.829 E(ELEC)=-19931.670 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=44.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-15581.450 grad(E)=0.319 E(BOND)=509.780 E(ANGL)=225.320 | | E(DIHE)=2053.884 E(IMPR)=61.708 E(VDW )=1449.974 E(ELEC)=-19932.140 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=44.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-15581.485 grad(E)=0.417 E(BOND)=509.914 E(ANGL)=225.299 | | E(DIHE)=2053.865 E(IMPR)=61.738 E(VDW )=1450.038 E(ELEC)=-19932.336 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=44.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0004 ----------------------- | Etotal =-15581.674 grad(E)=0.768 E(BOND)=510.112 E(ANGL)=225.111 | | E(DIHE)=2053.781 E(IMPR)=61.898 E(VDW )=1450.141 E(ELEC)=-19932.637 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=44.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-15581.747 grad(E)=0.481 E(BOND)=510.019 E(ANGL)=225.160 | | E(DIHE)=2053.810 E(IMPR)=61.748 E(VDW )=1450.103 E(ELEC)=-19932.534 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=44.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-15582.076 grad(E)=0.336 E(BOND)=510.100 E(ANGL)=225.051 | | E(DIHE)=2053.752 E(IMPR)=61.661 E(VDW )=1450.137 E(ELEC)=-19932.671 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=44.787 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-15582.098 grad(E)=0.418 E(BOND)=510.153 E(ANGL)=225.030 | | E(DIHE)=2053.733 E(IMPR)=61.672 E(VDW )=1450.150 E(ELEC)=-19932.716 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=44.764 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-15582.382 grad(E)=0.457 E(BOND)=510.258 E(ANGL)=225.218 | | E(DIHE)=2053.765 E(IMPR)=61.531 E(VDW )=1450.126 E(ELEC)=-19933.084 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=44.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-15582.383 grad(E)=0.491 E(BOND)=510.271 E(ANGL)=225.235 | | E(DIHE)=2053.768 E(IMPR)=61.532 E(VDW )=1450.124 E(ELEC)=-19933.112 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=44.699 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-15582.689 grad(E)=0.359 E(BOND)=510.414 E(ANGL)=225.452 | | E(DIHE)=2053.786 E(IMPR)=61.426 E(VDW )=1450.077 E(ELEC)=-19933.553 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=44.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-15582.691 grad(E)=0.385 E(BOND)=510.431 E(ANGL)=225.473 | | E(DIHE)=2053.788 E(IMPR)=61.429 E(VDW )=1450.073 E(ELEC)=-19933.588 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=44.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-15582.963 grad(E)=0.278 E(BOND)=510.385 E(ANGL)=225.383 | | E(DIHE)=2053.785 E(IMPR)=61.387 E(VDW )=1449.995 E(ELEC)=-19933.539 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=44.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-15583.030 grad(E)=0.393 E(BOND)=510.397 E(ANGL)=225.341 | | E(DIHE)=2053.786 E(IMPR)=61.415 E(VDW )=1449.937 E(ELEC)=-19933.499 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=44.544 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0004 ----------------------- | Etotal =-15583.247 grad(E)=0.616 E(BOND)=510.112 E(ANGL)=224.935 | | E(DIHE)=2053.854 E(IMPR)=61.584 E(VDW )=1449.704 E(ELEC)=-19932.968 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=44.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-15583.279 grad(E)=0.441 E(BOND)=510.169 E(ANGL)=225.030 | | E(DIHE)=2053.836 E(IMPR)=61.484 E(VDW )=1449.764 E(ELEC)=-19933.109 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=44.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-15583.525 grad(E)=0.395 E(BOND)=509.923 E(ANGL)=224.820 | | E(DIHE)=2053.916 E(IMPR)=61.531 E(VDW )=1449.574 E(ELEC)=-19932.799 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=44.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-15583.525 grad(E)=0.390 E(BOND)=509.925 E(ANGL)=224.822 | | E(DIHE)=2053.915 E(IMPR)=61.529 E(VDW )=1449.577 E(ELEC)=-19932.802 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=44.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-15583.775 grad(E)=0.310 E(BOND)=509.850 E(ANGL)=224.914 | | E(DIHE)=2053.904 E(IMPR)=61.501 E(VDW )=1449.483 E(ELEC)=-19932.892 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=44.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-15583.800 grad(E)=0.411 E(BOND)=509.840 E(ANGL)=224.968 | | E(DIHE)=2053.900 E(IMPR)=61.533 E(VDW )=1449.444 E(ELEC)=-19932.930 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=44.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-15584.043 grad(E)=0.462 E(BOND)=509.947 E(ANGL)=225.258 | | E(DIHE)=2053.833 E(IMPR)=61.531 E(VDW )=1449.340 E(ELEC)=-19933.341 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=44.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-15584.046 grad(E)=0.411 E(BOND)=509.930 E(ANGL)=225.225 | | E(DIHE)=2053.839 E(IMPR)=61.513 E(VDW )=1449.351 E(ELEC)=-19933.299 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=44.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-15584.346 grad(E)=0.294 E(BOND)=510.017 E(ANGL)=225.412 | | E(DIHE)=2053.737 E(IMPR)=61.440 E(VDW )=1449.288 E(ELEC)=-19933.621 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=44.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-15584.363 grad(E)=0.359 E(BOND)=510.064 E(ANGL)=225.481 | | E(DIHE)=2053.708 E(IMPR)=61.450 E(VDW )=1449.271 E(ELEC)=-19933.714 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=44.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-15584.681 grad(E)=0.276 E(BOND)=509.942 E(ANGL)=225.418 | | E(DIHE)=2053.696 E(IMPR)=61.402 E(VDW )=1449.204 E(ELEC)=-19933.759 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=44.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-15584.716 grad(E)=0.367 E(BOND)=509.927 E(ANGL)=225.417 | | E(DIHE)=2053.692 E(IMPR)=61.416 E(VDW )=1449.177 E(ELEC)=-19933.778 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=44.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.023, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.4)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.4)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.023, #(violat.> 0.3)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.3)= 0 of 1732 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 24 ========== set-i-atoms 11 THR HB set-j-atoms 12 ASN HN R= 3.107 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.207 E(NOE)= 2.142 ========== spectrum 1 restraint 80 ========== set-i-atoms 39 VAL HA set-j-atoms 41 THR HN R= 4.403 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.233 E(NOE)= 2.726 ========== spectrum 1 restraint 837 ========== set-i-atoms 10 THR HB set-j-atoms 11 THR HN R= 3.053 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.223 E(NOE)= 2.488 ========== spectrum 1 restraint 882 ========== set-i-atoms 67 SER HN set-j-atoms 69 LYS HN R= 4.760 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.250 E(NOE)= 3.129 NOEPRI: RMS diff. = 0.023, #(violat.> 0.2)= 4 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.2)= 4 of 1732 NOEs X-PLOR> evaluate ($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 24 ========== set-i-atoms 11 THR HB set-j-atoms 12 ASN HN R= 3.107 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.207 E(NOE)= 2.142 ========== spectrum 1 restraint 25 ========== set-i-atoms 12 ASN HN set-j-atoms 12 ASN HB2 R= 3.626 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.106 E(NOE)= 0.563 ========== spectrum 1 restraint 40 ========== set-i-atoms 20 LYS HN set-j-atoms 20 LYS HB1 R= 3.672 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.192 E(NOE)= 1.848 ========== spectrum 1 restraint 46 ========== set-i-atoms 24 ALA HA set-j-atoms 25 GLY HN R= 3.352 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.112 E(NOE)= 0.628 ========== spectrum 1 restraint 57 ========== set-i-atoms 28 LEU HB2 set-j-atoms 29 ASN HN R= 3.680 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.130 E(NOE)= 0.851 ========== spectrum 1 restraint 70 ========== set-i-atoms 32 LYS HA set-j-atoms 35 LEU HB1 R= 3.803 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.133 E(NOE)= 0.886 ========== spectrum 1 restraint 80 ========== set-i-atoms 39 VAL HA set-j-atoms 41 THR HN R= 4.403 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.233 E(NOE)= 2.726 ========== spectrum 1 restraint 91 ========== set-i-atoms 45 SER HN set-j-atoms 45 SER HB1 R= 3.406 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.136 E(NOE)= 0.919 ========== spectrum 1 restraint 175 ========== set-i-atoms 52 ASP HA set-j-atoms 77 TYR HA R= 4.164 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.124 E(NOE)= 0.769 ========== spectrum 1 restraint 178 ========== set-i-atoms 52 ASP HB2 set-j-atoms 53 GLY HN R= 3.407 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.167 E(NOE)= 1.386 ========== spectrum 1 restraint 182 ========== set-i-atoms 70 ASP HB2 set-j-atoms 71 LEU HN R= 3.749 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.109 E(NOE)= 0.596 ========== spectrum 1 restraint 189 ========== set-i-atoms 31 LEU HA set-j-atoms 34 LYS HB1 R= 3.625 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.105 E(NOE)= 0.553 ========== spectrum 1 restraint 192 ========== set-i-atoms 33 LYS HA set-j-atoms 36 GLU HB1 R= 3.574 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.124 E(NOE)= 0.764 ========== spectrum 1 restraint 309 ========== set-i-atoms 33 LYS HA set-j-atoms 33 LYS HD2 R= 4.414 NOE= 0.00 (- 0.00/+ 4.29) Delta= -0.124 E(NOE)= 0.774 ========== spectrum 1 restraint 420 ========== set-i-atoms 33 LYS HN set-j-atoms 33 LYS HD1 R= 5.505 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.125 E(NOE)= 0.778 ========== spectrum 1 restraint 424 ========== set-i-atoms 33 LYS HA set-j-atoms 33 LYS HD1 R= 4.428 NOE= 0.00 (- 0.00/+ 4.29) Delta= -0.138 E(NOE)= 0.949 ========== spectrum 1 restraint 641 ========== set-i-atoms 47 ARG HN set-j-atoms 84 VAL HG11 84 VAL HG12 84 VAL HG13 R= 5.671 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.101 E(NOE)= 0.513 ========== spectrum 1 restraint 712 ========== set-i-atoms 36 GLU HN set-j-atoms 36 GLU HB1 R= 3.470 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.110 E(NOE)= 0.604 ========== spectrum 1 restraint 753 ========== set-i-atoms 6 ASP HA set-j-atoms 21 LYS HN R= 4.615 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.105 E(NOE)= 0.554 ========== spectrum 1 restraint 763 ========== set-i-atoms 34 LYS HN set-j-atoms 34 LYS HB1 R= 3.214 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.194 E(NOE)= 1.888 ========== spectrum 1 restraint 799 ========== set-i-atoms 42 THR HB set-j-atoms 43 VAL HN R= 3.266 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.156 E(NOE)= 1.218 ========== spectrum 1 restraint 824 ========== set-i-atoms 61 LEU HA set-j-atoms 62 THR HN R= 3.151 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.191 E(NOE)= 1.817 ========== spectrum 1 restraint 836 ========== set-i-atoms 41 THR HB set-j-atoms 42 THR HN R= 3.337 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.127 E(NOE)= 0.805 ========== spectrum 1 restraint 837 ========== set-i-atoms 10 THR HB set-j-atoms 11 THR HN R= 3.053 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.223 E(NOE)= 2.488 ========== spectrum 1 restraint 840 ========== set-i-atoms 85 THR HA set-j-atoms 87 GLY HN R= 3.875 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.115 E(NOE)= 0.662 ========== spectrum 1 restraint 867 ========== set-i-atoms 4 VAL HN set-j-atoms 24 ALA HN R= 4.189 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.119 E(NOE)= 0.705 ========== spectrum 1 restraint 874 ========== set-i-atoms 53 GLY HN set-j-atoms 54 ASP HN R= 3.503 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.113 E(NOE)= 0.639 ========== spectrum 1 restraint 882 ========== set-i-atoms 67 SER HN set-j-atoms 69 LYS HN R= 4.760 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.250 E(NOE)= 3.129 ========== spectrum 1 restraint 884 ========== set-i-atoms 5 TYR HA set-j-atoms 76 GLY HN R= 5.092 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.152 E(NOE)= 1.148 ========== spectrum 1 restraint 960 ========== set-i-atoms 20 LYS HD2 set-j-atoms 21 LYS HN R= 5.619 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.119 E(NOE)= 0.708 ========== spectrum 1 restraint 1033 ========== set-i-atoms 36 GLU HG2 set-j-atoms 41 THR HN R= 5.659 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.159 E(NOE)= 1.264 ========== spectrum 1 restraint 1166 ========== set-i-atoms 49 GLN HA set-j-atoms 80 HIS HD2 R= 5.077 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.137 E(NOE)= 0.942 NOEPRI: RMS diff. = 0.023, #(violat.> 0.1)= 32 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(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 $RMS_NOE set to 0.226277E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.856 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.856459 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 6 C | 7 N ) 1.272 1.329 -0.057 0.826 250.000 ( 8 C | 9 N ) 1.276 1.329 -0.053 0.690 250.000 ( 10 C | 11 N ) 1.274 1.329 -0.055 0.762 250.000 ( 33 CA | 33 CB ) 1.472 1.530 -0.058 0.843 250.000 ( 36 CD | 36 OE1 ) 1.190 1.249 -0.059 0.858 250.000 ( 53 C | 54 N ) 1.273 1.329 -0.056 0.775 250.000 ( 62 CA | 62 CB ) 1.606 1.540 0.066 1.086 250.000 ( 83 CA | 83 C ) 1.471 1.525 -0.054 0.722 250.000 ( 84 N | 84 CA ) 1.403 1.458 -0.055 0.756 250.000 ( 83 C | 84 N ) 1.269 1.329 -0.060 0.914 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 10 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.193716E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 10.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 HA | 5 CA | 5 C ) 103.170 108.991 -5.821 0.516 50.000 ( 8 N | 8 CA | 8 C ) 104.836 111.140 -6.304 3.026 250.000 ( 11 HB | 11 CB | 11 OG1 ) 115.873 108.693 7.180 0.785 50.000 ( 33 N | 33 CA | 33 HA ) 113.607 108.051 5.556 0.470 50.000 ( 33 CG | 33 CD | 33 HD1 ) 101.765 108.724 -6.959 0.738 50.000 ( 34 HN | 34 N | 34 CA ) 113.845 119.237 -5.391 0.443 50.000 ( 34 CA | 34 CB | 34 HB2 ) 102.766 109.283 -6.517 0.647 50.000 ( 35 CA | 35 CB | 35 HB2 ) 103.602 109.283 -5.682 0.492 50.000 ( 39 HA | 39 CA | 39 C ) 103.873 108.991 -5.119 0.399 50.000 ( 41 CB | 41 OG1 | 41 HG1 ) 104.204 109.500 -5.296 0.427 50.000 ( 42 HB | 42 CB | 42 OG1 ) 115.084 108.693 6.391 0.622 50.000 ( 42 C | 43 N | 43 HN ) 113.768 119.249 -5.481 0.458 50.000 ( 45 HN | 45 N | 45 CA ) 113.342 119.237 -5.894 0.529 50.000 ( 47 N | 47 CA | 47 HA ) 102.923 108.051 -5.128 0.401 50.000 ( 47 HH11| 47 NH1 | 47 HH12) 114.290 120.002 -5.712 0.497 50.000 ( 47 HH21| 47 NH2 | 47 HH22) 114.747 120.002 -5.255 0.421 50.000 ( 53 C | 54 N | 54 HN ) 113.562 119.249 -5.686 0.493 50.000 ( 61 HA | 61 CA | 61 C ) 99.540 108.991 -9.452 1.361 50.000 ( 62 N | 62 CA | 62 HA ) 101.598 108.051 -6.453 0.634 50.000 ( 62 HA | 62 CA | 62 C ) 103.449 108.991 -5.543 0.468 50.000 ( 61 C | 62 N | 62 CA ) 127.011 121.654 5.357 2.185 250.000 ( 61 C | 62 N | 62 HN ) 111.633 119.249 -7.616 0.883 50.000 ( 66 N | 66 CA | 66 C ) 105.690 111.140 -5.450 2.262 250.000 ( 66 CG | 66 CD | 66 CE ) 116.576 111.312 5.264 2.110 250.000 ( 66 CE | 66 NZ | 66 HZ2 ) 115.416 109.469 5.947 0.539 50.000 ( 74 CZ | 74 NH1 | 74 HH12) 125.674 119.999 5.675 0.490 50.000 ( 74 HH11| 74 NH1 | 74 HH12) 114.723 120.002 -5.279 0.424 50.000 ( 78 HH11| 78 NH1 | 78 HH12) 114.833 120.002 -5.169 0.407 50.000 ( 78 HH21| 78 NH2 | 78 HH22) 114.493 120.002 -5.509 0.462 50.000 ( 89 N | 89 CA | 89 C ) 106.055 111.140 -5.085 1.969 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 30 RMS deviation= 1.248 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.24773 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 30.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) 173.340 180.000 6.660 1.351 100.000 0 ( 3 CA | 3 C | 4 N | 4 CA ) -174.795 180.000 -5.205 0.825 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 173.433 180.000 6.567 1.314 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) -172.390 180.000 -7.610 1.764 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.852 180.000 5.148 0.807 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 173.521 180.000 6.479 1.279 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -167.693 180.000 -12.307 4.614 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) -174.707 180.000 -5.293 0.853 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -173.581 180.000 -6.419 1.255 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) 174.692 180.000 5.308 0.858 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) 172.457 180.000 7.543 1.733 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 173.762 180.000 6.238 1.185 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 174.809 180.000 5.191 0.821 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -168.807 180.000 -11.193 3.816 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 173.286 180.000 6.714 1.373 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) -172.622 180.000 -7.378 1.658 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) 166.439 180.000 13.561 5.602 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 17 RMS deviation= 1.535 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.53493 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 17.0000 (real) X-PLOR> X-PLOR> if ($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 4172 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1385 atoms have been selected out of 4172 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 149213 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3379.756 grad(E)=2.903 E(BOND)=57.312 E(ANGL)=189.402 | | E(DIHE)=410.738 E(IMPR)=61.416 E(VDW )=-347.799 E(ELEC)=-3800.260 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=44.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4172 ASSFIL: file /u/lytle/celegans5073/9valid/c192/refined_input/refined_12.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= 4172 current= 0 HEAP: maximum use= 2311655 current use= 822672 X-PLOR: total CPU time= 776.6700 s X-PLOR: entry time at 18:09:18 3-Mar-04 X-PLOR: exit time at 18:22:15 3-Mar-04