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: 11-Sep-04 01:14:00 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_9.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_9.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_9.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_9.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g51030/9valid/c79a/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:11-Sep-04 01:15:11 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(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/volkman/at3g51030/9valid/c79/analyzed_input/analyzed_9.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 435.214 COOR>REMARK E-NOE_restraints: 82.6989 COOR>REMARK E-CDIH_restraints: 2.43316 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 3.37158E-02 COOR>REMARK RMS-CDIH_restraints: 0.46463 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 3 28 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: 9-Sep-04 22:25:30 created by user: COOR>ATOM 1 HA MET 1 2.642 -0.916 -1.304 1.00 0.00 COOR>ATOM 2 CB MET 1 1.101 0.065 -2.425 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 32.597000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -5.603000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 49.519000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.148000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 30.950000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -8.670000 X-PLOR>evaluate ($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= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2050(MAXA= 36000) NBOND= 2045(MAXB= 36000) NTHETA= 3638(MAXT= 36000) NGRP= 158(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2698(MAXA= 36000) NBOND= 2477(MAXB= 36000) NTHETA= 3854(MAXT= 36000) NGRP= 374(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2122(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 182(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2770(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2122(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 182(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2770(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2122(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 182(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2770(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2167(MAXA= 36000) NBOND= 2123(MAXB= 36000) NTHETA= 3677(MAXT= 36000) NGRP= 197(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2815(MAXA= 36000) NBOND= 2555(MAXB= 36000) NTHETA= 3893(MAXT= 36000) NGRP= 413(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2332(MAXA= 36000) NBOND= 2233(MAXB= 36000) NTHETA= 3732(MAXT= 36000) NGRP= 252(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2980(MAXA= 36000) NBOND= 2665(MAXB= 36000) NTHETA= 3948(MAXT= 36000) NGRP= 468(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2422(MAXA= 36000) NBOND= 2293(MAXB= 36000) NTHETA= 3762(MAXT= 36000) NGRP= 282(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3070(MAXA= 36000) NBOND= 2725(MAXB= 36000) NTHETA= 3978(MAXT= 36000) NGRP= 498(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2422(MAXA= 36000) NBOND= 2293(MAXB= 36000) NTHETA= 3762(MAXT= 36000) NGRP= 282(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3070(MAXA= 36000) NBOND= 2725(MAXB= 36000) NTHETA= 3978(MAXT= 36000) NGRP= 498(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2512(MAXA= 36000) NBOND= 2353(MAXB= 36000) NTHETA= 3792(MAXT= 36000) NGRP= 312(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3160(MAXA= 36000) NBOND= 2785(MAXB= 36000) NTHETA= 4008(MAXT= 36000) NGRP= 528(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2701(MAXA= 36000) NBOND= 2479(MAXB= 36000) NTHETA= 3855(MAXT= 36000) NGRP= 375(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3349(MAXA= 36000) NBOND= 2911(MAXB= 36000) NTHETA= 4071(MAXT= 36000) NGRP= 591(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2887(MAXA= 36000) NBOND= 2603(MAXB= 36000) NTHETA= 3917(MAXT= 36000) NGRP= 437(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3535(MAXA= 36000) NBOND= 3035(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 653(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2887(MAXA= 36000) NBOND= 2603(MAXB= 36000) NTHETA= 3917(MAXT= 36000) NGRP= 437(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3535(MAXA= 36000) NBOND= 3035(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 653(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2890(MAXA= 36000) NBOND= 2605(MAXB= 36000) NTHETA= 3918(MAXT= 36000) NGRP= 438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3538(MAXA= 36000) NBOND= 3037(MAXB= 36000) NTHETA= 4134(MAXT= 36000) NGRP= 654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2947(MAXA= 36000) NBOND= 2643(MAXB= 36000) NTHETA= 3937(MAXT= 36000) NGRP= 457(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3595(MAXA= 36000) NBOND= 3075(MAXB= 36000) NTHETA= 4153(MAXT= 36000) NGRP= 673(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2995(MAXA= 36000) NBOND= 2675(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 473(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3643(MAXA= 36000) NBOND= 3107(MAXB= 36000) NTHETA= 4169(MAXT= 36000) NGRP= 689(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2995(MAXA= 36000) NBOND= 2675(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 473(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3643(MAXA= 36000) NBOND= 3107(MAXB= 36000) NTHETA= 4169(MAXT= 36000) NGRP= 689(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3151(MAXA= 36000) NBOND= 2779(MAXB= 36000) NTHETA= 4005(MAXT= 36000) NGRP= 525(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3799(MAXA= 36000) NBOND= 3211(MAXB= 36000) NTHETA= 4221(MAXT= 36000) NGRP= 741(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3262(MAXA= 36000) NBOND= 2853(MAXB= 36000) NTHETA= 4042(MAXT= 36000) NGRP= 562(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3910(MAXA= 36000) NBOND= 3285(MAXB= 36000) NTHETA= 4258(MAXT= 36000) NGRP= 778(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3262(MAXA= 36000) NBOND= 2853(MAXB= 36000) NTHETA= 4042(MAXT= 36000) NGRP= 562(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3910(MAXA= 36000) NBOND= 3285(MAXB= 36000) NTHETA= 4258(MAXT= 36000) NGRP= 778(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3262(MAXA= 36000) NBOND= 2853(MAXB= 36000) NTHETA= 4042(MAXT= 36000) NGRP= 562(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3910(MAXA= 36000) NBOND= 3285(MAXB= 36000) NTHETA= 4258(MAXT= 36000) NGRP= 778(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3448(MAXA= 36000) NBOND= 2977(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 624(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4096(MAXA= 36000) NBOND= 3409(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 840(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3673(MAXA= 36000) NBOND= 3127(MAXB= 36000) NTHETA= 4179(MAXT= 36000) NGRP= 699(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4321(MAXA= 36000) NBOND= 3559(MAXB= 36000) NTHETA= 4395(MAXT= 36000) NGRP= 915(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3823(MAXA= 36000) NBOND= 3227(MAXB= 36000) NTHETA= 4229(MAXT= 36000) NGRP= 749(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4471(MAXA= 36000) NBOND= 3659(MAXB= 36000) NTHETA= 4445(MAXT= 36000) NGRP= 965(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3823(MAXA= 36000) NBOND= 3227(MAXB= 36000) NTHETA= 4229(MAXT= 36000) NGRP= 749(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4471(MAXA= 36000) NBOND= 3659(MAXB= 36000) NTHETA= 4445(MAXT= 36000) NGRP= 965(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4072(MAXA= 36000) NBOND= 3393(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 832(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4720(MAXA= 36000) NBOND= 3825(MAXB= 36000) NTHETA= 4528(MAXT= 36000) NGRP= 1048(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4081(MAXA= 36000) NBOND= 3399(MAXB= 36000) NTHETA= 4315(MAXT= 36000) NGRP= 835(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4729(MAXA= 36000) NBOND= 3831(MAXB= 36000) NTHETA= 4531(MAXT= 36000) NGRP= 1051(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4249(MAXA= 36000) NBOND= 3511(MAXB= 36000) NTHETA= 4371(MAXT= 36000) NGRP= 891(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4897(MAXA= 36000) NBOND= 3943(MAXB= 36000) NTHETA= 4587(MAXT= 36000) NGRP= 1107(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4255(MAXA= 36000) NBOND= 3515(MAXB= 36000) NTHETA= 4373(MAXT= 36000) NGRP= 893(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4903(MAXA= 36000) NBOND= 3947(MAXB= 36000) NTHETA= 4589(MAXT= 36000) NGRP= 1109(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4294(MAXA= 36000) NBOND= 3541(MAXB= 36000) NTHETA= 4386(MAXT= 36000) NGRP= 906(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4942(MAXA= 36000) NBOND= 3973(MAXB= 36000) NTHETA= 4602(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4492(MAXA= 36000) NBOND= 3673(MAXB= 36000) NTHETA= 4452(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5140(MAXA= 36000) NBOND= 4105(MAXB= 36000) NTHETA= 4668(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4651(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4505(MAXT= 36000) NGRP= 1025(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5299(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4721(MAXT= 36000) NGRP= 1241(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4651(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4505(MAXT= 36000) NGRP= 1025(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5299(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4721(MAXT= 36000) NGRP= 1241(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4690(MAXA= 36000) NBOND= 3805(MAXB= 36000) NTHETA= 4518(MAXT= 36000) NGRP= 1038(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5338(MAXA= 36000) NBOND= 4237(MAXB= 36000) NTHETA= 4734(MAXT= 36000) NGRP= 1254(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4726(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4530(MAXT= 36000) NGRP= 1050(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5374(MAXA= 36000) NBOND= 4261(MAXB= 36000) NTHETA= 4746(MAXT= 36000) NGRP= 1266(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4726(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4530(MAXT= 36000) NGRP= 1050(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5374(MAXA= 36000) NBOND= 4261(MAXB= 36000) NTHETA= 4746(MAXT= 36000) NGRP= 1266(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4726(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4530(MAXT= 36000) NGRP= 1050(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5374(MAXA= 36000) NBOND= 4261(MAXB= 36000) NTHETA= 4746(MAXT= 36000) NGRP= 1266(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4840(MAXA= 36000) NBOND= 3905(MAXB= 36000) NTHETA= 4568(MAXT= 36000) NGRP= 1088(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5488(MAXA= 36000) NBOND= 4337(MAXB= 36000) NTHETA= 4784(MAXT= 36000) NGRP= 1304(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 4085(MAXB= 36000) NTHETA= 4658(MAXT= 36000) NGRP= 1178(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4517(MAXB= 36000) NTHETA= 4874(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5158(MAXA= 36000) NBOND= 4117(MAXB= 36000) NTHETA= 4674(MAXT= 36000) NGRP= 1194(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5806(MAXA= 36000) NBOND= 4549(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5158(MAXA= 36000) NBOND= 4117(MAXB= 36000) NTHETA= 4674(MAXT= 36000) NGRP= 1194(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5806(MAXA= 36000) NBOND= 4549(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5224(MAXA= 36000) NBOND= 4161(MAXB= 36000) NTHETA= 4696(MAXT= 36000) NGRP= 1216(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5872(MAXA= 36000) NBOND= 4593(MAXB= 36000) NTHETA= 4912(MAXT= 36000) NGRP= 1432(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5458(MAXA= 36000) NBOND= 4317(MAXB= 36000) NTHETA= 4774(MAXT= 36000) NGRP= 1294(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6106(MAXA= 36000) NBOND= 4749(MAXB= 36000) NTHETA= 4990(MAXT= 36000) NGRP= 1510(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5641(MAXA= 36000) NBOND= 4439(MAXB= 36000) NTHETA= 4835(MAXT= 36000) NGRP= 1355(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6289(MAXA= 36000) NBOND= 4871(MAXB= 36000) NTHETA= 5051(MAXT= 36000) NGRP= 1571(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5641(MAXA= 36000) NBOND= 4439(MAXB= 36000) NTHETA= 4835(MAXT= 36000) NGRP= 1355(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6289(MAXA= 36000) NBOND= 4871(MAXB= 36000) NTHETA= 5051(MAXT= 36000) NGRP= 1571(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5662(MAXA= 36000) NBOND= 4453(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6310(MAXA= 36000) NBOND= 4885(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1578(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5806(MAXA= 36000) NBOND= 4549(MAXB= 36000) NTHETA= 4890(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6454(MAXA= 36000) NBOND= 4981(MAXB= 36000) NTHETA= 5106(MAXT= 36000) NGRP= 1626(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5917(MAXA= 36000) NBOND= 4623(MAXB= 36000) NTHETA= 4927(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6565(MAXA= 36000) NBOND= 5055(MAXB= 36000) NTHETA= 5143(MAXT= 36000) NGRP= 1663(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5917(MAXA= 36000) NBOND= 4623(MAXB= 36000) NTHETA= 4927(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6565(MAXA= 36000) NBOND= 5055(MAXB= 36000) NTHETA= 5143(MAXT= 36000) NGRP= 1663(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5917(MAXA= 36000) NBOND= 4623(MAXB= 36000) NTHETA= 4927(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6565(MAXA= 36000) NBOND= 5055(MAXB= 36000) NTHETA= 5143(MAXT= 36000) NGRP= 1663(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5917(MAXA= 36000) NBOND= 4623(MAXB= 36000) NTHETA= 4927(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6565(MAXA= 36000) NBOND= 5055(MAXB= 36000) NTHETA= 5143(MAXT= 36000) NGRP= 1663(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5917(MAXA= 36000) NBOND= 4623(MAXB= 36000) NTHETA= 4927(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6565(MAXA= 36000) NBOND= 5055(MAXB= 36000) NTHETA= 5143(MAXT= 36000) NGRP= 1663(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5917(MAXA= 36000) NBOND= 4623(MAXB= 36000) NTHETA= 4927(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6565(MAXA= 36000) NBOND= 5055(MAXB= 36000) NTHETA= 5143(MAXT= 36000) NGRP= 1663(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5917(MAXA= 36000) NBOND= 4623(MAXB= 36000) NTHETA= 4927(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6565(MAXA= 36000) NBOND= 5055(MAXB= 36000) NTHETA= 5143(MAXT= 36000) NGRP= 1663(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5917(MAXA= 36000) NBOND= 4623(MAXB= 36000) NTHETA= 4927(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6565(MAXA= 36000) NBOND= 5055(MAXB= 36000) NTHETA= 5143(MAXT= 36000) NGRP= 1663(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5917(MAXA= 36000) NBOND= 4623(MAXB= 36000) NTHETA= 4927(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6565(MAXA= 36000) NBOND= 5055(MAXB= 36000) NTHETA= 5143(MAXT= 36000) NGRP= 1663(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5917(MAXA= 36000) NBOND= 4623(MAXB= 36000) NTHETA= 4927(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6565(MAXA= 36000) NBOND= 5055(MAXB= 36000) NTHETA= 5143(MAXT= 36000) NGRP= 1663(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5917(MAXA= 36000) NBOND= 4623(MAXB= 36000) NTHETA= 4927(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6565(MAXA= 36000) NBOND= 5055(MAXB= 36000) NTHETA= 5143(MAXT= 36000) NGRP= 1663(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5917(MAXA= 36000) NBOND= 4623(MAXB= 36000) NTHETA= 4927(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6565(MAXA= 36000) NBOND= 5055(MAXB= 36000) NTHETA= 5143(MAXT= 36000) NGRP= 1663(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5917(MAXA= 36000) NBOND= 4623(MAXB= 36000) NTHETA= 4927(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6565(MAXA= 36000) NBOND= 5055(MAXB= 36000) NTHETA= 5143(MAXT= 36000) NGRP= 1663(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5917(MAXA= 36000) NBOND= 4623(MAXB= 36000) NTHETA= 4927(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6565(MAXA= 36000) NBOND= 5055(MAXB= 36000) NTHETA= 5143(MAXT= 36000) NGRP= 1663(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5917(MAXA= 36000) NBOND= 4623(MAXB= 36000) NTHETA= 4927(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6565(MAXA= 36000) NBOND= 5055(MAXB= 36000) NTHETA= 5143(MAXT= 36000) NGRP= 1663(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5917(MAXA= 36000) NBOND= 4623(MAXB= 36000) NTHETA= 4927(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6565(MAXA= 36000) NBOND= 5055(MAXB= 36000) NTHETA= 5143(MAXT= 36000) NGRP= 1663(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5917(MAXA= 36000) NBOND= 4623(MAXB= 36000) NTHETA= 4927(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6565(MAXA= 36000) NBOND= 5055(MAXB= 36000) NTHETA= 5143(MAXT= 36000) NGRP= 1663(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5917(MAXA= 36000) NBOND= 4623(MAXB= 36000) NTHETA= 4927(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 5917(MAXA= 36000) NBOND= 4623(MAXB= 36000) NTHETA= 4927(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 5917 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/volkman/at3g51030/9valid/c79a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 25 and name HA ) (resid 25 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 25 and name HA ) (resid 25 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 28 and name HA ) (resid 28 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 28 and name HA ) (resid 28 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 30 and name HA ) (resid 30 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 30 and name HA ) (resid 30 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 31 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 31 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 37 and name HA ) (resid 37 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 37 and name HA ) (resid 37 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 38 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 38 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 39 and name HA ) (resid 39 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 41 and name HA ) (resid 41 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 42 and name HA ) (resid 42 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 46 and name HA ) (resid 46 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 49 and name HA ) (resid 49 and name HB2 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 49 and name HA ) (resid 49 and name HB1 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 53 and name HA ) (resid 53 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 53 and name HA ) (resid 53 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 56 and name HA ) (resid 56 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 69 and name HA ) (resid 69 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 69 and name HA ) (resid 69 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 76 and name HA ) (resid 76 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 76 and name HA ) (resid 76 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 77 and name HA ) (resid 77 and name HB ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 82 and name HA ) (resid 82 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 82 and name HA ) (resid 82 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 87 and name HA ) (resid 87 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 87 and name HA ) (resid 87 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 94 and name HA ) (resid 94 and name HB ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 99 and name HA ) (resid 99 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 99 and name HA ) (resid 99 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 100 and name HA ) (resid 100 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 100 and name HA ) (resid 100 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 104 and name HA ) (resid 104 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 104 and name HA ) (resid 104 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 108 and name HA ) (resid 108 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 112 and name HA ) (resid 112 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 121 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 123 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 123 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 121 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 112 and name HA ) (resid 112 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 112 and name HN ) (resid 112 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 37 and name HN ) (resid 37 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 16 and name HA1 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 16 and name HA2 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 17 and name HA ) (resid 17 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 18 and name HN ) (resid 18 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 19 and name HN ) (resid 19 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 21 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 46 and name HB ) (resid 47 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 46 and name HN ) (resid 46 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 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 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 23 and name HB ) (resid 24 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 24 and name HA ) (resid 24 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 25 and name HN ) (resid 25 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 23 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 24 and name HA ) (resid 27 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 24 and name HA ) (resid 27 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 28 and name HA ) (resid 29 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 29 and name HN ) (resid 29 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 29 and name HN ) (resid 29 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 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 5917 SELRPN: 1 atoms have been selected out of 5917 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 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 32 and name HN ) (resid 32 and name HA ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 33 and name HN ) (resid 33 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 41 and name HN ) (resid 41 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 44 and name HA ) (resid 95 and name HA ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HN ) (resid 45 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HN ) (resid 45 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 49 and name HN ) (resid 49 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 49 and name HN ) (resid 49 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 53 and name HB1 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 54 and name HN ) (resid 54 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 54 and name HN ) (resid 54 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 56 and name HN ) (resid 56 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 58 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 60 and name HA ) (resid 63 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 62 and name HN ) (resid 62 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 63 and name HA ) (resid 66 and name HB# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 63 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 16 and name HN ) (resid 65 and name HA ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 62 and name HA ) (resid 65 and name HB# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 3.960 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 71 and name HN ) (resid 71 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 73 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 78 and name HN ) (resid 78 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 79 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 90 and name HN ) (resid 90 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 81 and name HN ) (resid 81 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 85 and name HN ) (resid 85 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 86 and name HN ) (resid 86 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 88 and name HN ) (resid 88 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 89 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 89 and name HN ) (resid 89 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 90 and name HN ) (resid 90 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 79 and name HN ) (resid 79 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 92 and name HN ) (resid 92 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 95 and name HN ) (resid 95 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 96 and name HA ) (resid 106 and name HA ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 96 and name HA ) (resid 97 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 96 and name HN ) (resid 96 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HN ) (resid 97 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HN ) (resid 97 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 98 and name HA ) (resid 103 and name HA ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 98 and name HA ) (resid 104 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 98 and name HB# ) (resid 99 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 99 and name HA ) (resid 100 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 100 and name HN ) (resid 100 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 102 and name HB# ) (resid 103 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 103 and name HA ) (resid 104 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 104 and name HN ) (resid 104 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 104 and name HN ) (resid 104 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 105 and name HB1 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 106 and name HB# ) (resid 107 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 108 and name HN ) (resid 108 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 111 and name HN ) (resid 111 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 112 and name HN ) (resid 112 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 114 and name HN ) (resid 114 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 114 and name HN ) (resid 114 and name HB# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 114 and name HB# ) (resid 115 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 115 and name HB1 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 115 and name HN ) (resid 115 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 116 and name HA ) (resid 119 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 116 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 118 and name HN ) (resid 118 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 118 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 119 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 116 and name HA ) (resid 119 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 119 and name HB ) (resid 120 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 119 and name HN ) (resid 119 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 121 and name HN ) (resid 121 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 118 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 121 and name HN ) (resid 121 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 121 and name HN ) (resid 121 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 122 and name HN ) (resid 122 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 120 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 120 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 80 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 80 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 98 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 72 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 96 and name HB1 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 90 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 114 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 118 and name HA ) (resid 121 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 94 and name HA ) (resid 108 and name HA ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 40 and name HA ) (resid 100 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 118 and name HB ) (resid 119 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 32 and name HA ) (resid 35 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 73 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 59 and name HA ) (resid 62 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 59 and name HA ) (resid 62 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 60 and name HA ) (resid 63 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 78 and name HB2 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 78 and name HB1 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 77 and name HA ) (resid 80 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 19 and name HA ) (resid 19 and name HG11 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 19 and name HA ) (resid 19 and name HG12 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 25 and name HA ) (resid 25 and name HG2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 25 and name HA ) (resid 25 and name HG1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 29 and name HA ) (resid 29 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 31 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 33 and name HA ) (resid 33 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 33 and name HA ) (resid 33 and name HG1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 33 and name HB# ) (resid 33 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 38 and name HA ) (resid 38 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 38 and name HA ) (resid 38 and name HG2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 63 and name HA ) (resid 63 and name HG ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 63 and name HB2 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 63 and name HB1 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 65 and name HA ) (resid 65 and name HG2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 65 and name HA ) (resid 65 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 65 and name HA ) (resid 65 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 65 and name HB# ) (resid 65 and name HE# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 66 and name HB# ) (resid 66 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 66 and name HA ) (resid 66 and name HD# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 66 and name HA ) (resid 66 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 74 and name HA ) (resid 74 and name HE# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 81 and name HA ) (resid 81 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 81 and name HB# ) (resid 81 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 81 and name HA ) (resid 81 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 84 and name HA ) (resid 89 and name HG12 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 99 and name HA ) (resid 99 and name HG1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 99 and name HA ) (resid 99 and name HG2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 99 and name HA ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 99 and name HA ) (resid 99 and name HD# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 102 and name HA ) (resid 102 and name HD# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 102 and name HA ) (resid 102 and name HE# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 102 and name HB# ) (resid 102 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 104 and name HA ) (resid 104 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 106 and name HA ) (resid 106 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 106 and name HB# ) (resid 106 and name HE# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 111 and name HA ) (resid 111 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 111 and name HA ) (resid 111 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 111 and name HA ) (resid 111 and name HG2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 111 and name HA ) (resid 111 and name HG1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 111 and name HA ) (resid 111 and name HE# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 112 and name HA ) (resid 112 and name HG2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 112 and name HA ) (resid 112 and name HG1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 116 and name HA ) (resid 116 and name HG2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 119 and name HA ) (resid 119 and name HG12 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 119 and name HA ) (resid 119 and name HG11 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 121 and name HA ) (resid 121 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 121 and name HA ) (resid 121 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 123 and name HA ) (resid 123 and name HG ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 123 and name HB2 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 123 and name HB1 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 38 and name HA ) (resid 38 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 92 and name HA ) (resid 92 and name HG2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 92 and name HA ) (resid 92 and name HG1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HA ) (resid 75 and name HB ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 20 and name HA ) (resid 74 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 20 and name HA ) (resid 74 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 42 and name HB ) (resid 72 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 11 and name HG1 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 19 and name HN ) (resid 19 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 29 and name HA ) (resid 29 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 30 and name HN ) (resid 30 and name HG1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 33 and name HA ) (resid 33 and name HG2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 52 and name HB2 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 52 and name HB1 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 52 and name HD1 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HD# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 58 and name HD2 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB1 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 63 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 65 and name HN ) (resid 65 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 65 and name HA ) (resid 65 and name HG1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 66 and name HN ) (resid 66 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 67 and name HA ) (resid 67 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 67 and name HA ) (resid 68 and name HD1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 67 and name HA ) (resid 68 and name HD2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 70 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.910 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 41 and name HA ) (resid 71 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 43 and name HA ) (resid 73 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 19 and name HN ) (resid 73 and name HG ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 79 and name HG# ) (resid 80 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 81 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 79 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 84 and name HA ) (resid 89 and name HB ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 84 and name HA ) (resid 89 and name HG11 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 89 and name HN ) (resid 89 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 89 and name HN ) (resid 89 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 45 and name HN ) (resid 94 and name HB ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 96 and name HG2 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 96 and name HG1 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 41 and name HN ) (resid 98 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 98 and name HN ) (resid 98 and name HG ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 103 and name HA ) (resid 103 and name HG12 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 103 and name HN ) (resid 103 and name HG12 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 103 and name HA ) (resid 103 and name HG11 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 103 and name HN ) (resid 103 and name HG11 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 111 and name HN ) (resid 111 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 112 and name HN ) (resid 112 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 114 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 116 and name HN ) (resid 116 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG11 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG12 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 119 and name HN ) (resid 119 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 120 and name HA ) (resid 123 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 116 and name HA ) (resid 116 and name HG1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 116 and name HN ) (resid 116 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 42 and name HB ) (resid 60 and name HD# ) 0.000 0.000 7.310 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB1 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 41 and name HA ) (resid 71 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HZ ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 71 and name HN ) (resid 71 and name HG ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 80 and name HN ) (resid 80 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 34 and name HA ) (resid 39 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 67 and name HG ) (resid 68 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 63 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 119 and name HA ) (resid 122 and name HD2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 104 and name HB1 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 104 and name HG ) (resid 122 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 55 and name HD# ) (resid 112 and name HA ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HE# ) (resid 75 and name HB ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 94 and name HB ) (resid 94 and name HG1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 93 and name HG2 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 93 and name HG1 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 43 and name HA ) (resid 73 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB1 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 92 and name HN ) (resid 92 and name HG2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 46 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 46 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 19 and name HA ) (resid 19 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 19 and name HB ) (resid 19 and name HD1# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 23 and name HA ) (resid 23 and name HG2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 26 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 73 and name HA ) (resid 73 and name HD1# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 73 and name HA ) (resid 73 and name HD2# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 77 and name HA ) (resid 77 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 98 and name HA ) (resid 98 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 98 and name HA ) (resid 98 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 103 and name HA ) (resid 103 and name HD1# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 103 and name HB ) (resid 103 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 104 and name HA ) (resid 104 and name HD2# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 104 and name HA ) (resid 104 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 115 and name HA ) (resid 115 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 115 and name HA ) (resid 115 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 119 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 119 and name HG2# ) (resid 119 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 123 and name HA ) (resid 123 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 123 and name HA ) (resid 123 and name HD2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 45 and name HD# ) (resid 77 and name HG2# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 46 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG1# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 18 and name HN ) (resid 18 and name HG1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 18 and name HN ) (resid 18 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE22 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE21 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 19 and name HA ) (resid 20 and name HB# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 83 and name HG2# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 56 and name HG2# ) (resid 110 and name HA ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 56 and name HG2# ) (resid 57 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 34 and name HB# ) (resid 39 and name HB ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 31 and name HA ) (resid 34 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 39 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 40 and name HA ) (resid 40 and name HD2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 40 and name HA ) (resid 40 and name HD1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG2# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HB2 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 47 and name HB# ) (resid 50 and name HB# ) 0.000 0.000 6.320 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HA ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HA ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 56 and name HD1# ) (resid 57 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 56 and name HN ) (resid 56 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD1 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD2 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 61 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 81 and name HA ) (resid 84 and name HB# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 61 and name HB# ) (resid 62 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 18 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 17 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB1 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 73 and name HN ) (resid 73 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 89 and name HA ) (resid 89 and name HD1# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 89 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 89 and name HG2# ) (resid 90 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 87 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 45 and name HD# ) (resid 89 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 93 and name HD2 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 93 and name HD1 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HB ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HB ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 94 and name HG2# ) (resid 95 and name HN ) 0.000 0.000 4.140 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB1 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 103 and name HG2# ) (resid 105 and name HN ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 103 and name HG2# ) (resid 104 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 103 and name HN ) (resid 103 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 103 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 105 and name HB2 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HE# ) 0.000 0.000 6.600 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 116 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 117 and name HA ) (resid 120 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 105 and name HB1 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HA ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HA ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 119 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 87 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 56 and name HD1# ) (resid 59 and name HD# ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 40 and name HD1# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 40 and name HD2# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 18 and name HG2# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 75 and name HG2# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HE# ) (resid 89 and name HD1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 87 and name HE3 ) (resid 103 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD2 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD1 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 53 and name HA ) (resid 56 and name HG2# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 53 and name HA ) (resid 56 and name HD1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 47 and name HB# ) (resid 49 and name HE1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 46 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 6.230 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 64 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD1# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 47 and name HN ) (resid 92 and name HE# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 46 and name HG2# ) (resid 47 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HB1 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HG1 ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 46 and name HA ) (resid 92 and name HE# ) 0.000 0.000 5.810 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 19 and name HN ) (resid 73 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 59 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 23 and name HN ) (resid 26 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 24 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 25 and name HN ) (resid 26 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 23 and name HN ) (resid 27 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 26 and name HB ) (resid 27 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 26 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 23 and name HB ) (resid 25 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 27 and name HA ) (resid 30 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 41 and name HN ) (resid 98 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 42 and name HN ) (resid 72 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 44 and name HN ) (resid 74 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HN ) (resid 95 and name HA ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 46 and name HN ) (resid 76 and name HA ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 46 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 60 and name HN ) (resid 61 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 58 and name HA ) (resid 61 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 63 and name HN ) (resid 64 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 65 and name HN ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 62 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 41 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 42 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 71 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 72 and name HA ) (resid 73 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 43 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 21 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 73 and name HA ) (resid 74 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 20 and name HA ) (resid 74 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 74 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 107 and name HA ) (resid 108 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 47 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 80 and name HN ) (resid 81 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 84 and name HN ) (resid 85 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 82 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 87 and name HN ) (resid 87 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 85 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 92 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HN ) (resid 106 and name HA ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 42 and name HA ) (resid 98 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 98 and name HA ) (resid 99 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 101 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 100 and name HN ) (resid 101 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 99 and name HA ) (resid 101 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 102 and name HA ) (resid 103 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HN ) (resid 105 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 105 and name HA ) (resid 106 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 106 and name HA ) (resid 107 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 109 and name HA2 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 110 and name HA ) (resid 111 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 111 and name HA ) (resid 112 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 113 and name HN ) (resid 114 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 111 and name HA ) (resid 113 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 115 and name HN ) (resid 116 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 116 and name HN ) (resid 117 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 113 and name HA ) (resid 116 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 119 and name HN ) (resid 120 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 121 and name HN ) (resid 122 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 122 and name HN ) (resid 123 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 123 and name HA ) (resid 124 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 120 and name HA ) (resid 123 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 123 and name HN ) (resid 123 and name HB2 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 119 and name HA ) (resid 122 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 122 and name HN ) (resid 122 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 115 and name HB2 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 112 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 115 and name HN ) (resid 115 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 103 and name HN ) (resid 103 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 105 and name HN ) (resid 105 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 105 and name HN ) (resid 105 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 105 and name HB2 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 107 and name HN ) (resid 107 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 109 and name HA1 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 111 and name HN ) (resid 111 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 112 and name HN ) (resid 112 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 112 and name HB2 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 112 and name HB1 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 96 and name HB2 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 96 and name HN ) (resid 96 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 95 and name HN ) (resid 95 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 92 and name HN ) (resid 92 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 90 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 85 and name HB# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 83 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 86 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 86 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 83 and name HB ) (resid 84 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 83 and name HN ) (resid 83 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 81 and name HN ) (resid 81 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 79 and name HN ) (resid 79 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 78 and name HN ) (resid 78 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 76 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 75 and name HN ) (resid 75 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 71 and name HN ) (resid 71 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 64 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 61 and name HA ) (resid 64 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 63 and name HB2 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 63 and name HB1 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 60 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 62 and name HN ) (resid 62 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 60 and name HA ) (resid 61 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 58 and name HB2 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 56 and name HB ) (resid 57 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 47 and name HN ) (resid 50 and name HB# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 54 and name HN ) (resid 54 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 43 and name HN ) (resid 97 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 41 and name HB ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 40 and name HN ) (resid 70 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 40 and name HN ) (resid 40 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 40 and name HN ) (resid 40 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 34 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 38 and name HN ) (resid 38 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 33 and name HN ) (resid 33 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 24 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 24 and name HA ) (resid 27 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 25 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 25 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 21 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 21 and name HN ) (resid 21 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 118 and name HN ) (resid 119 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 19 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 23 and name HN ) (resid 24 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 43 and name HN ) (resid 96 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 117 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 114 and name HB# ) (resid 117 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 77 and name HB ) (resid 78 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 35 and name HN ) (resid 36 and name HB# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 14 and name HN ) (resid 14 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 14 and name HN ) (resid 14 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 79 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 21 and name HN ) (resid 75 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 44 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 44 and name HA ) (resid 96 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 99 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 48 and name HA ) (resid 50 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 72 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 84 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 37 and name HN ) (resid 37 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 95 and name HN ) (resid 107 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 117 and name HB# ) (resid 118 and name HN ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 82 and name HA ) (resid 85 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 94 and name HA ) (resid 109 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 18 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 84 and name HA ) (resid 87 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 123 and name HN ) (resid 123 and name HB1 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 49 and name HN ) (resid 49 and name HD1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 60 and name HD# ) (resid 61 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 70 and name HN ) (resid 72 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 97 and name HD# ) (resid 107 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HD# ) (resid 105 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 122 and name HN ) (resid 122 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 123 and name HN ) (resid 123 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 115 and name HG ) (resid 116 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 104 and name HN ) (resid 104 and name HG ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 104 and name HG ) (resid 105 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 111 and name HN ) (resid 111 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 112 and name HN ) (resid 112 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 113 and name HN ) (resid 114 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 114 and name HN ) (resid 114 and name HG# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 43 and name HB ) (resid 96 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 95 and name HN ) (resid 107 and name HB ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 68 and name HD2 ) (resid 69 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 68 and name HD1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 67 and name HN ) (resid 68 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 67 and name HN ) (resid 68 and name HD1 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 67 and name HN ) (resid 67 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 66 and name HN ) (resid 66 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 65 and name HN ) (resid 65 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 63 and name HG ) (resid 64 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 58 and name HD1 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 52 and name HD2 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 52 and name HG2 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 52 and name HG1 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 40 and name HG ) (resid 41 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 40 and name HN ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 30 and name HN ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 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 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 33 and name HN ) (resid 33 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 33 and name HN ) (resid 33 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 119 and name HN ) (resid 119 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 19 and name HN ) (resid 19 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 44 and name HN ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 44 and name HN ) (resid 60 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 115 and name HG ) (resid 117 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 98 and name HB# ) (resid 103 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 19 and name HB ) (resid 74 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 11 and name HN ) (resid 11 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 11 and name HN ) (resid 11 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 11 and name HG2 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 14 and name HN ) (resid 14 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 17 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 15 and name HN ) (resid 15 and name HG# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 57 and name HN ) (resid 58 and name HD1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 57 and name HN ) (resid 58 and name HD2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 59 and name HE# ) (resid 116 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 27 and name HE1 ) (resid 87 and name HE1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 94 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 91 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 116 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 115 and name HN ) (resid 115 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 115 and name HN ) (resid 115 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 104 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 106 and name HN ) (resid 118 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 75 and name HG1# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 56 and name HD1# ) (resid 111 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 99 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 99 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 98 and name HN ) (resid 98 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 98 and name HN ) (resid 98 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 97 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 94 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 91 and name HB# ) (resid 92 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 89 and name HD1# ) (resid 90 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 87 and name HN ) (resid 88 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 87 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 83 and name HG1# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 83 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 77 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 47 and name HB# ) (resid 77 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 73 and name HD2# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 73 and name HN ) (resid 73 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 71 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 64 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 56 and name HN ) (resid 110 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 47 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 45 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 47 and name HB# ) (resid 49 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 43 and name HG1# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 43 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 42 and name HG1# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 41 and name HG1# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 41 and name HG2# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 34 and name HB# ) (resid 41 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 40 and name HN ) (resid 70 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 40 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE21 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE22 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 26 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 23 and name HG2# ) (resid 25 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 23 and name HG2# ) (resid 24 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 23 and name HN ) (resid 26 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 119 and name HN ) (resid 120 and name HB# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 19 and name HG2# ) (resid 20 and name HN ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 18 and name HG1# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 18 and name HG2# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 104 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 81 and name HN ) (resid 84 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 89 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 90 and name HN ) (resid 91 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 64 and name HB# ) (resid 72 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 73 and name HD1# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 77 and name HG2# ) (resid 78 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 18 and name HN ) (resid 64 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 60 and name HN ) (resid 61 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 71 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 46 and name HG2# ) (resid 75 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 83 and name HN ) (resid 84 and name HB# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 27 and name HA ) (resid 27 and name HE3 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 21 and name HA ) (resid 22 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 24 and name HA ) (resid 27 and name HD1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HE1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HD# ) (resid 75 and name HB ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HE# ) (resid 89 and name HB ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB2 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HD# ) (resid 94 and name HB ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 44 and name HA ) (resid 45 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 49 and name HB1 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 95 and name HE# ) (resid 107 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 59 and name HE# ) (resid 115 and name HA ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 59 and name HE# ) (resid 118 and name HB ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG12 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG11 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 42 and name HB ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 60 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 9.650 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 60 and name HE# ) (resid 72 and name HD# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 60 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 42 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.880 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 64 and name HA ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 70 and name HB ) (resid 72 and name HE# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 64 and name HA ) (resid 72 and name HZ ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 70 and name HB ) (resid 72 and name HZ ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HZ2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 86 and name HN ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 87 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 83 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 44 and name HA ) (resid 95 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 95 and name HD# ) (resid 107 and name HB ) 0.000 0.000 6.720 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 49 and name HA ) (resid 49 and name HD1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 87 and name HA ) (resid 87 and name HE3 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 118 and name HB ) (resid 122 and name HD2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HD# ) (resid 106 and name HA ) 0.000 0.000 7.090 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HD# ) (resid 46 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 104 and name HB2 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 55 and name HD# ) (resid 56 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 56 and name HB ) (resid 95 and name HZ ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 56 and name HB ) (resid 95 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 20 and name HB# ) (resid 22 and name HE1 ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 20 and name HB# ) (resid 22 and name HD2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG1# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 45 and name HD# ) (resid 94 and name HG2# ) 0.000 0.000 8.150 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 45 and name HZ ) (resid 89 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 47 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 49 and name HZ2 ) (resid 92 and name HE# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 47 and name HB# ) (resid 49 and name HZ2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD2# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 64 and name HB# ) (resid 72 and name HD# ) 0.000 0.000 7.350 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 64 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 83 and name HG1# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 56 and name HG2# ) (resid 95 and name HZ ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 56 and name HD1# ) (resid 95 and name HZ ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 18 and name HG1# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD2# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 97 and name HD# ) (resid 118 and name HG2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 55 and name HD# ) (resid 110 and name HB# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HE# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 49 and name HZ3 ) (resid 92 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 11 and name HA ) (resid 11 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 11 and name HG# ) (resid 12 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 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 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 18 and name HN ) (resid 18 and name HG# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 18 and name HG# ) (resid 19 and name HN ) 0.000 0.000 4.560 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 18 and name HG# ) (resid 61 and name HA ) 0.000 0.000 5.360 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 18 and name HG# ) (resid 64 and name HB# ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 18 and name HG# ) (resid 72 and name HB# ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 18 and name HG# ) (resid 74 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 19 and name HN ) (resid 19 and name HG1# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 19 and name HG1# ) (resid 20 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HG# ) 0.000 0.000 5.980 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE2# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 20 and name HA ) (resid 74 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 21 and name HN ) (resid 21 and name HB# ) 0.000 0.000 3.160 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 21 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 21 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 21 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 21 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 21 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 21 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 23 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 23 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 24 and name HN ) (resid 24 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 24 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.210 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 24 and name HA ) (resid 27 and name HB# ) 0.000 0.000 2.920 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 24 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 24 and name HB ) (resid 80 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 24 and name HG# ) (resid 25 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 24 and name HG# ) (resid 27 and name HD1 ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 24 and name HG# ) (resid 28 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 24 and name HG# ) (resid 28 and name HD2# ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 24 and name HG# ) (resid 80 and name HD# ) 0.000 0.000 8.300 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 24 and name HG# ) (resid 83 and name HG# ) 0.000 0.000 8.910 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 2.970 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 25 and name HN ) (resid 25 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 25 and name HA ) (resid 25 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 25 and name HA ) (resid 28 and name HB# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 25 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 25 and name HB# ) (resid 25 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 26 and name HA ) (resid 29 and name HB# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 27 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 27 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.970 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 27 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 27 and name HE3 ) (resid 43 and name HG# ) 0.000 0.000 7.340 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HB# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 27 and name HE3 ) (resid 75 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 27 and name HE1 ) (resid 31 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 27 and name HZ3 ) (resid 73 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 27 and name HZ3 ) (resid 83 and name HG# ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 27 and name HH2 ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 27 and name HH2 ) (resid 43 and name HG# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 27 and name HH2 ) (resid 73 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 28 and name HN ) (resid 29 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 28 and name HA ) (resid 28 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 28 and name HB# ) (resid 29 and name HN ) 0.000 0.000 3.500 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 29 and name HN ) (resid 29 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 29 and name HA ) (resid 29 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 29 and name HB# ) (resid 30 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 30 and name HN ) (resid 30 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 30 and name HA ) (resid 30 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 30 and name HB# ) (resid 31 and name HG ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 30 and name HB# ) (resid 32 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 30 and name HB# ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 30 and name HG# ) (resid 31 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.760 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 31 and name HA ) (resid 31 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 31 and name HA ) (resid 31 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 31 and name HA ) (resid 73 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 31 and name HB# ) (resid 32 and name HN ) 0.000 0.000 3.020 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 31 and name HD# ) (resid 87 and name HZ2 ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 32 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 33 and name HN ) (resid 33 and name HG# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 33 and name HA ) (resid 33 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 33 and name HG# ) (resid 34 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 35 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 35 and name HB# ) (resid 36 and name HB# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 37 and name HA ) (resid 37 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 38 and name HA ) (resid 38 and name HG# ) 0.000 0.000 3.030 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 40 and name HN ) (resid 40 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 40 and name HA ) (resid 40 and name HD# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 40 and name HB# ) (resid 70 and name HG# ) 0.000 0.000 6.340 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 40 and name HG ) (resid 70 and name HG# ) 0.000 0.000 5.950 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 40 and name HD# ) (resid 41 and name HN ) 0.000 0.000 5.650 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 40 and name HD# ) (resid 42 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 40 and name HD# ) (resid 70 and name HG# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 40 and name HD# ) (resid 97 and name HD# ) 0.000 0.000 7.670 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 40 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 40 and name HD# ) (resid 99 and name HB# ) 0.000 0.000 5.450 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 40 and name HD# ) (resid 99 and name HE# ) 0.000 0.000 8.690 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 41 and name HA ) (resid 71 and name HB# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 5.700 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 41 and name HG# ) (resid 43 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 41 and name HG# ) (resid 71 and name HB# ) 0.000 0.000 6.850 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 41 and name HG# ) (resid 98 and name HN ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 42 and name HN ) (resid 70 and name HG# ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 42 and name HG# ) (resid 43 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 42 and name HG# ) (resid 60 and name HD# ) 0.000 0.000 8.160 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 42 and name HG# ) (resid 60 and name HE# ) 0.000 0.000 9.560 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 42 and name HG# ) (resid 95 and name HB# ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 42 and name HG# ) (resid 95 and name HD# ) 0.000 0.000 9.530 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 42 and name HG# ) (resid 119 and name HG1# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 42 and name HG# ) (resid 119 and name HD1# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 43 and name HN ) (resid 96 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 43 and name HA ) (resid 73 and name HB# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 5.380 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 43 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 43 and name HG# ) (resid 73 and name HB# ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 43 and name HG# ) (resid 96 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 43 and name HG# ) (resid 96 and name HB# ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 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 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 44 and name HN ) (resid 73 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 44 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 44 and name HB# ) (resid 74 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 44 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 45 and name HB# ) (resid 77 and name HG2# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 45 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 45 and name HB# ) (resid 94 and name HB ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 45 and name HD# ) (resid 75 and name HG# ) 0.000 0.000 8.750 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 45 and name HE# ) (resid 75 and name HG# ) 0.000 0.000 8.630 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 46 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 46 and name HA ) (resid 92 and name HB# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HB# ) 0.000 0.000 6.290 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 49 and name HN ) (resid 49 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 49 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB# ) 0.000 0.000 5.840 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 51 and name HN ) (resid 52 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 52 and name HB# ) (resid 55 and name HB# ) 0.000 0.000 5.870 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 52 and name HD# ) (resid 53 and name HN ) 0.000 0.000 4.450 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 54 and name HA ) (resid 54 and name HB# ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 54 and name HA ) (resid 54 and name HG# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 54 and name HA ) (resid 54 and name HD# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD# ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 59 and name HA ) (resid 62 and name HB# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 59 and name HD# ) (resid 115 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 7.360 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.210 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD# ) 0.000 0.000 7.300 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 60 and name HA ) (resid 63 and name HB# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 60 and name HA ) (resid 63 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD# ) 0.000 0.000 7.450 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 60 and name HD# ) (resid 72 and name HB# ) 0.000 0.000 8.350 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 60 and name HE# ) (resid 72 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 62 and name HN ) (resid 63 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 62 and name HB# ) (resid 63 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 63 and name HA ) (resid 63 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 63 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 63 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 63 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.910 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 63 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 63 and name HD# ) (resid 95 and name HB# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 65 and name HA ) (resid 65 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 67 and name HN ) (resid 67 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 67 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD2 ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD1 ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 67 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 10.220 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 67 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 8.640 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 67 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 69 and name HN ) (resid 70 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 69 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HG# ) 0.000 0.000 8.040 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 70 and name HG# ) (resid 71 and name HN ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 70 and name HG# ) (resid 72 and name HD# ) 0.000 0.000 9.430 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 70 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 9.000 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 70 and name HG# ) (resid 72 and name HZ ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 71 and name HN ) (resid 71 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 71 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 71 and name HD# ) (resid 72 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 72 and name HN ) (resid 73 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 72 and name HD# ) (resid 73 and name HD# ) 0.000 0.000 10.220 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 73 and name HN ) (resid 73 and name HD# ) 0.000 0.000 5.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 73 and name HA ) (resid 73 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 73 and name HB# ) (resid 74 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 73 and name HD# ) (resid 74 and name HN ) 0.000 0.000 5.750 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 74 and name HA ) (resid 74 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 74 and name HA ) (resid 74 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 74 and name HB# ) (resid 74 and name HE# ) 0.000 0.000 5.490 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 75 and name HG# ) (resid 76 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 75 and name HG# ) (resid 77 and name HA ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 75 and name HG# ) (resid 80 and name HB# ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 76 and name HA ) (resid 76 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 76 and name HB# ) (resid 79 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 76 and name HB# ) (resid 79 and name HB# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG# ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 78 and name HB# ) (resid 79 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 80 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 80 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 82 and name HN ) (resid 83 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 82 and name HA ) (resid 82 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 83 and name HN ) (resid 83 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 83 and name HA ) (resid 86 and name HB# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 83 and name HG# ) (resid 84 and name HN ) 0.000 0.000 5.620 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 83 and name HG# ) (resid 84 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 83 and name HG# ) (resid 84 and name HB# ) 0.000 0.000 9.120 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 83 and name HG# ) (resid 87 and name HD1 ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 83 and name HG# ) (resid 87 and name HE1 ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 84 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 5.950 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 86 and name HN ) (resid 86 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 86 and name HB# ) (resid 87 and name HD1 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 87 and name HN ) (resid 87 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 87 and name HA ) (resid 87 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 87 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 87 and name HZ3 ) (resid 98 and name HD# ) 0.000 0.000 6.890 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 87 and name HZ2 ) (resid 98 and name HD# ) 0.000 0.000 7.660 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 89 and name HN ) (resid 89 and name HG1# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 89 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 90 and name HN ) (resid 90 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 90 and name HB# ) (resid 91 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 92 and name HN ) (resid 92 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 92 and name HN ) (resid 92 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 92 and name HA ) (resid 92 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 92 and name HB# ) (resid 93 and name HA ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 92 and name HB# ) (resid 93 and name HB# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 93 and name HB# ) (resid 95 and name HZ ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 93 and name HG# ) (resid 110 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 93 and name HD# ) (resid 109 and name HA# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 93 and name HD# ) (resid 110 and name HN ) 0.000 0.000 5.700 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 95 and name HN ) (resid 95 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 95 and name HB# ) (resid 107 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 95 and name HB# ) (resid 107 and name HB ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 95 and name HB# ) (resid 107 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 95 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 95 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 95 and name HE# ) (resid 107 and name HG# ) 0.000 0.000 10.210 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 95 and name HE# ) (resid 115 and name HB# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 95 and name HZ ) (resid 115 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 96 and name HB# ) (resid 97 and name HN ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG2# ) 0.000 0.000 5.980 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG1# ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HN ) (resid 97 and name HB# ) 0.000 0.000 3.070 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 97 and name HB# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HB# ) (resid 104 and name HB# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 97 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HB# ) (resid 105 and name HB# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB# ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 97 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 98 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 98 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 98 and name HB# ) (resid 103 and name HG1# ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 98 and name HD# ) (resid 103 and name HA ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 98 and name HD# ) (resid 103 and name HG1# ) 0.000 0.000 6.400 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 99 and name HN ) (resid 104 and name HD# ) 0.000 0.000 6.060 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 99 and name HA ) (resid 99 and name HG# ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 99 and name HB# ) (resid 99 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 99 and name HB# ) (resid 100 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 99 and name HB# ) (resid 104 and name HD# ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 99 and name HG# ) (resid 122 and name HE1 ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 100 and name HB# ) (resid 100 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 102 and name HN ) (resid 102 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 103 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 103 and name HN ) (resid 104 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 103 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 103 and name HG1# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 104 and name HN ) (resid 104 and name HB# ) 0.000 0.000 3.250 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 104 and name HN ) (resid 104 and name HD# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 104 and name HA ) (resid 104 and name HB# ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 104 and name HA ) (resid 104 and name HD# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 104 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 104 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 104 and name HD# ) (resid 105 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 104 and name HD# ) (resid 122 and name HE1 ) 0.000 0.000 7.540 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 105 and name HN ) (resid 105 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 105 and name HN ) (resid 106 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 105 and name HB# ) (resid 106 and name HN ) 0.000 0.000 3.200 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 105 and name HB# ) (resid 118 and name HG2# ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 106 and name HN ) (resid 106 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 106 and name HN ) (resid 107 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 107 and name HG# ) (resid 108 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 107 and name HG# ) (resid 114 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 107 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 6.790 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 107 and name HG# ) (resid 114 and name HG# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 107 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.750 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 107 and name HG# ) (resid 115 and name HA ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 107 and name HG# ) (resid 118 and name HB ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 107 and name HG# ) (resid 118 and name HG2# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 108 and name HN ) (resid 108 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 108 and name HG# ) (resid 109 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 109 and name HA# ) (resid 110 and name HN ) 0.000 0.000 3.230 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 111 and name HN ) (resid 111 and name HB# ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 111 and name HN ) (resid 111 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 111 and name HA ) (resid 111 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 111 and name HB# ) (resid 111 and name HD# ) 0.000 0.000 3.470 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 111 and name HB# ) (resid 111 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 111 and name HB# ) (resid 112 and name HN ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 111 and name HB# ) (resid 113 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 111 and name HB# ) (resid 114 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 111 and name HG# ) (resid 111 and name HD# ) 0.000 0.000 2.340 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 111 and name HG# ) (resid 114 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 112 and name HN ) (resid 112 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 112 and name HN ) (resid 112 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 112 and name HA ) (resid 112 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 112 and name HA ) (resid 115 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 112 and name HB# ) (resid 113 and name HN ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 113 and name HA ) (resid 116 and name HB# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 115 and name HN ) (resid 115 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 115 and name HA ) (resid 115 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 115 and name HB# ) (resid 116 and name HN ) 0.000 0.000 3.060 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 115 and name HG ) (resid 116 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 115 and name HD# ) (resid 116 and name HA ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 115 and name HD# ) (resid 116 and name HB# ) 0.000 0.000 7.800 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 115 and name HD# ) (resid 116 and name HG# ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 115 and name HD# ) (resid 119 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 115 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 115 and name HD# ) (resid 119 and name HD1# ) 0.000 0.000 6.650 SELRPN: 6 atoms have been selected out of 5917 SELRPN: 3 atoms have been selected out of 5917 NOE>assign (resid 116 and name HN ) (resid 116 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 116 and name HA ) (resid 116 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 116 and name HA ) (resid 116 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 116 and name HB# ) (resid 116 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 116 and name HB# ) (resid 117 and name HN ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 116 and name HG# ) (resid 117 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 118 and name HA ) (resid 121 and name HB# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 118 and name HB ) (resid 121 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD# ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 119 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 119 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HB# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 120 and name HA ) (resid 123 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 120 and name HA ) (resid 123 and name HD# ) 0.000 0.000 6.050 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 121 and name HN ) (resid 121 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 121 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 121 and name HA ) (resid 121 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 121 and name HA ) (resid 121 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 121 and name HB# ) (resid 121 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 121 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 122 and name HN ) (resid 122 and name HB# ) 0.000 0.000 3.180 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 122 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 122 and name HB# ) (resid 122 and name HE1 ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 122 and name HB# ) (resid 123 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 123 and name HN ) (resid 123 and name HD# ) 0.000 0.000 7.540 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 6 atoms have been selected out of 5917 NOE>assign (resid 123 and name HA ) (resid 123 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 2 atoms have been selected out of 5917 NOE>assign (resid 50 and name SG ) (resid 53 and name SG ) 2.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 50 and name SG ) (resid 53 and name CB ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 NOE>assign (resid 50 and name CB ) (resid 53 and name SG ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5917 SELRPN: 1 atoms have been selected out of 5917 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/volkman/at3g51030/9valid/c79a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -97.9 18.3 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -100 19.9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 130.4 16.2 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -99.65 31.25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 134.6 28.1 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -61.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -40.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -70.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -41.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -63.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -44.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -63.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -40.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -65.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -37.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -64.1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -64.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -39.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -63.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -63.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -43.4 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -66.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -38.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -65.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -69.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -32.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5917 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5917 force-constant= 1 -22 26 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3957 atoms have been selected out of 5917 SELRPN: 3957 atoms have been selected out of 5917 SELRPN: 3957 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1960 atoms have been selected out of 5917 SELRPN: 1960 atoms have been selected out of 5917 SELRPN: 1960 atoms have been selected out of 5917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 5917 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11871 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15005 exclusions, 5050 interactions(1-4) and 9955 GB exclusions NBONDS: found 572584 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10855.757 grad(E)=20.129 E(BOND)=516.359 E(ANGL)=164.534 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1257.077 E(ELEC)=-13862.521 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10945.919 grad(E)=19.372 E(BOND)=520.370 E(ANGL)=170.233 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1248.333 E(ELEC)=-13953.648 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11111.049 grad(E)=18.926 E(BOND)=621.906 E(ANGL)=313.375 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1214.081 E(ELEC)=-14329.205 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11297.456 grad(E)=18.273 E(BOND)=763.330 E(ANGL)=226.721 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1189.296 E(ELEC)=-14545.597 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11375.967 grad(E)=18.466 E(BOND)=1020.732 E(ANGL)=174.722 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1162.718 E(ELEC)=-14802.932 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11635.586 grad(E)=18.240 E(BOND)=1066.313 E(ANGL)=177.436 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1165.457 E(ELEC)=-15113.585 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11808.408 grad(E)=19.287 E(BOND)=1417.328 E(ANGL)=202.645 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1189.591 E(ELEC)=-15686.766 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12220.783 grad(E)=20.949 E(BOND)=1261.321 E(ANGL)=273.800 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1255.425 E(ELEC)=-16080.122 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12221.669 grad(E)=20.698 E(BOND)=1261.296 E(ANGL)=260.425 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1250.788 E(ELEC)=-16062.971 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12662.543 grad(E)=19.490 E(BOND)=1220.185 E(ANGL)=248.539 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1320.593 E(ELEC)=-16520.654 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12663.920 grad(E)=19.319 E(BOND)=1214.641 E(ANGL)=235.253 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1314.824 E(ELEC)=-16497.432 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12834.788 grad(E)=18.595 E(BOND)=940.350 E(ANGL)=213.496 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1296.672 E(ELEC)=-16354.099 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12840.214 grad(E)=18.287 E(BOND)=969.676 E(ANGL)=197.935 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1299.002 E(ELEC)=-16375.620 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12923.784 grad(E)=17.988 E(BOND)=867.103 E(ANGL)=178.975 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1294.286 E(ELEC)=-16332.941 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12942.128 grad(E)=18.190 E(BOND)=813.333 E(ANGL)=185.885 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1291.377 E(ELEC)=-16301.516 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13010.591 grad(E)=18.381 E(BOND)=736.997 E(ANGL)=273.961 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1270.845 E(ELEC)=-16361.188 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13012.971 grad(E)=18.193 E(BOND)=746.444 E(ANGL)=249.981 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1273.742 E(ELEC)=-16351.931 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13127.222 grad(E)=18.087 E(BOND)=694.655 E(ANGL)=241.414 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1259.297 E(ELEC)=-16391.382 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572885 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-13229.193 grad(E)=18.658 E(BOND)=698.853 E(ANGL)=235.800 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1243.260 E(ELEC)=-16475.899 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13480.279 grad(E)=18.760 E(BOND)=854.335 E(ANGL)=211.620 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1201.463 E(ELEC)=-16816.490 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-13486.987 grad(E)=19.057 E(BOND)=904.940 E(ANGL)=224.579 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1197.297 E(ELEC)=-16882.596 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13507.358 grad(E)=19.691 E(BOND)=1353.728 E(ANGL)=269.369 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1149.683 E(ELEC)=-17348.931 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-13621.826 grad(E)=18.022 E(BOND)=1085.256 E(ANGL)=182.248 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1168.045 E(ELEC)=-17126.168 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13668.381 grad(E)=17.916 E(BOND)=1021.318 E(ANGL)=180.345 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1164.776 E(ELEC)=-17103.614 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-13714.820 grad(E)=18.139 E(BOND)=922.841 E(ANGL)=185.872 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1158.182 E(ELEC)=-17050.508 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-13769.286 grad(E)=18.780 E(BOND)=868.436 E(ANGL)=264.367 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1168.811 E(ELEC)=-17139.694 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-13781.720 grad(E)=18.228 E(BOND)=878.546 E(ANGL)=219.532 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1164.673 E(ELEC)=-17113.264 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13872.318 grad(E)=18.172 E(BOND)=849.088 E(ANGL)=227.981 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1187.897 E(ELEC)=-17206.077 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-13884.984 grad(E)=18.381 E(BOND)=858.495 E(ANGL)=241.756 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1205.532 E(ELEC)=-17259.560 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13926.231 grad(E)=18.721 E(BOND)=807.365 E(ANGL)=209.603 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1222.181 E(ELEC)=-17234.173 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-13948.310 grad(E)=18.020 E(BOND)=821.055 E(ANGL)=190.109 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1215.371 E(ELEC)=-17243.638 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14000.866 grad(E)=17.910 E(BOND)=832.856 E(ANGL)=186.714 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1221.001 E(ELEC)=-17310.230 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-14085.991 grad(E)=18.306 E(BOND)=963.941 E(ANGL)=215.087 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1253.831 E(ELEC)=-17587.644 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573305 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-14140.051 grad(E)=18.917 E(BOND)=1138.943 E(ANGL)=231.647 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1325.315 E(ELEC)=-17904.750 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-14173.284 grad(E)=18.194 E(BOND)=1045.943 E(ANGL)=199.635 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1291.461 E(ELEC)=-17779.116 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14281.218 grad(E)=18.002 E(BOND)=938.980 E(ANGL)=186.018 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1325.414 E(ELEC)=-17800.424 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-14287.292 grad(E)=18.171 E(BOND)=922.280 E(ANGL)=191.090 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1337.336 E(ELEC)=-17806.791 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-14358.244 grad(E)=18.232 E(BOND)=818.376 E(ANGL)=240.157 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1342.655 E(ELEC)=-17828.225 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-14365.067 grad(E)=18.032 E(BOND)=831.347 E(ANGL)=217.091 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1340.999 E(ELEC)=-17823.297 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14407.526 grad(E)=18.070 E(BOND)=754.977 E(ANGL)=203.762 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1309.755 E(ELEC)=-17744.814 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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 | ------------------------------------------------------------------------------- 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 5917 X-PLOR> vector do (refx=x) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (refy=y) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (refz=z) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2298 atoms have been selected out of 5917 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5917 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5917 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5917 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5917 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5917 SELRPN: 0 atoms have been selected out of 5917 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17751 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15005 exclusions, 5050 interactions(1-4) and 9955 GB exclusions NBONDS: found 573425 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 =-14407.526 grad(E)=18.070 E(BOND)=754.977 E(ANGL)=203.762 | | E(DIHE)=983.268 E(IMPR)=0.393 E(VDW )=1309.755 E(ELEC)=-17744.814 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=82.699 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14425.441 grad(E)=17.761 E(BOND)=741.181 E(ANGL)=203.035 | | E(DIHE)=983.227 E(IMPR)=0.392 E(VDW )=1307.929 E(ELEC)=-17746.200 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=82.585 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14573.030 grad(E)=15.105 E(BOND)=628.583 E(ANGL)=197.063 | | E(DIHE)=982.860 E(IMPR)=0.381 E(VDW )=1292.847 E(ELEC)=-17758.568 | | E(HARM)=0.035 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=81.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-14975.420 grad(E)=7.284 E(BOND)=378.949 E(ANGL)=182.875 | | E(DIHE)=980.782 E(IMPR)=0.413 E(VDW )=1228.414 E(ELEC)=-17825.674 | | E(HARM)=1.292 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=76.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15120.107 grad(E)=4.784 E(BOND)=326.022 E(ANGL)=179.605 | | E(DIHE)=979.578 E(IMPR)=0.649 E(VDW )=1187.256 E(ELEC)=-17866.117 | | E(HARM)=1.686 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=69.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-15159.860 grad(E)=6.821 E(BOND)=360.031 E(ANGL)=185.590 | | E(DIHE)=978.104 E(IMPR)=24.181 E(VDW )=1140.964 E(ELEC)=-17915.789 | | E(HARM)=2.873 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=62.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-15366.585 grad(E)=5.645 E(BOND)=399.174 E(ANGL)=143.259 | | E(DIHE)=974.116 E(IMPR)=20.509 E(VDW )=1050.749 E(ELEC)=-18009.423 | | E(HARM)=6.065 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=45.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-15386.776 grad(E)=7.172 E(BOND)=461.657 E(ANGL)=137.650 | | E(DIHE)=972.441 E(IMPR)=20.111 E(VDW )=1018.037 E(ELEC)=-18049.147 | | E(HARM)=8.297 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=39.410 | | 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= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-15503.514 grad(E)=8.555 E(BOND)=601.504 E(ANGL)=162.304 | | E(DIHE)=964.656 E(IMPR)=23.009 E(VDW )=906.806 E(ELEC)=-18213.667 | | E(HARM)=21.345 E(CDIH)=9.353 E(NCS )=0.000 E(NOE )=21.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =-15540.663 grad(E)=5.260 E(BOND)=500.111 E(ANGL)=141.590 | | E(DIHE)=967.137 E(IMPR)=21.490 E(VDW )=939.294 E(ELEC)=-18159.938 | | E(HARM)=16.211 E(CDIH)=7.093 E(NCS )=0.000 E(NOE )=26.349 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-15653.431 grad(E)=3.898 E(BOND)=484.370 E(ANGL)=167.061 | | E(DIHE)=962.957 E(IMPR)=26.103 E(VDW )=885.918 E(ELEC)=-18230.996 | | E(HARM)=25.377 E(CDIH)=8.389 E(NCS )=0.000 E(NOE )=17.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-15671.020 grad(E)=5.197 E(BOND)=504.927 E(ANGL)=192.023 | | E(DIHE)=960.603 E(IMPR)=29.501 E(VDW )=858.871 E(ELEC)=-18272.395 | | E(HARM)=31.981 E(CDIH)=10.114 E(NCS )=0.000 E(NOE )=13.355 | | 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= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-15790.723 grad(E)=4.156 E(BOND)=414.977 E(ANGL)=219.810 | | E(DIHE)=956.855 E(IMPR)=34.167 E(VDW )=812.113 E(ELEC)=-18291.743 | | E(HARM)=48.232 E(CDIH)=6.604 E(NCS )=0.000 E(NOE )=8.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15790.987 grad(E)=3.968 E(BOND)=414.947 E(ANGL)=217.573 | | E(DIHE)=957.012 E(IMPR)=33.898 E(VDW )=813.990 E(ELEC)=-18290.885 | | E(HARM)=47.395 E(CDIH)=6.673 E(NCS )=0.000 E(NOE )=8.410 | | 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= 0.0005 ----------------------- | Etotal =-15875.591 grad(E)=3.269 E(BOND)=351.658 E(ANGL)=213.855 | | E(DIHE)=955.706 E(IMPR)=36.241 E(VDW )=793.367 E(ELEC)=-18293.863 | | E(HARM)=56.362 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=7.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-15879.418 grad(E)=3.974 E(BOND)=348.765 E(ANGL)=215.941 | | E(DIHE)=955.371 E(IMPR)=37.012 E(VDW )=788.408 E(ELEC)=-18294.630 | | E(HARM)=59.035 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=7.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-15942.952 grad(E)=4.902 E(BOND)=333.740 E(ANGL)=213.666 | | E(DIHE)=953.485 E(IMPR)=41.703 E(VDW )=767.269 E(ELEC)=-18336.242 | | E(HARM)=73.168 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=7.581 | | 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= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-15948.578 grad(E)=3.687 E(BOND)=321.838 E(ANGL)=211.169 | | E(DIHE)=953.896 E(IMPR)=40.473 E(VDW )=771.546 E(ELEC)=-18327.045 | | E(HARM)=69.677 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=7.449 | | 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= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-16025.945 grad(E)=2.918 E(BOND)=310.182 E(ANGL)=195.205 | | E(DIHE)=952.828 E(IMPR)=41.594 E(VDW )=763.130 E(ELEC)=-18378.104 | | E(HARM)=78.972 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=8.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =-16034.191 grad(E)=3.924 E(BOND)=322.549 E(ANGL)=194.281 | | E(DIHE)=952.359 E(IMPR)=42.646 E(VDW )=760.122 E(ELEC)=-18401.094 | | E(HARM)=83.856 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=8.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-16095.024 grad(E)=4.580 E(BOND)=363.586 E(ANGL)=190.780 | | E(DIHE)=951.679 E(IMPR)=47.286 E(VDW )=759.395 E(ELEC)=-18522.095 | | E(HARM)=100.914 E(CDIH)=3.019 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16100.605 grad(E)=3.459 E(BOND)=341.097 E(ANGL)=187.403 | | E(DIHE)=951.821 E(IMPR)=45.766 E(VDW )=759.072 E(ELEC)=-18494.882 | | E(HARM)=96.606 E(CDIH)=2.593 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-16154.696 grad(E)=2.756 E(BOND)=371.646 E(ANGL)=179.246 | | E(DIHE)=951.189 E(IMPR)=49.105 E(VDW )=760.674 E(ELEC)=-18586.984 | | E(HARM)=107.256 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=10.877 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16155.112 grad(E)=2.981 E(BOND)=378.148 E(ANGL)=179.313 | | E(DIHE)=951.132 E(IMPR)=49.514 E(VDW )=760.936 E(ELEC)=-18595.822 | | E(HARM)=108.382 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=10.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-16200.828 grad(E)=2.925 E(BOND)=398.316 E(ANGL)=163.953 | | E(DIHE)=950.391 E(IMPR)=50.559 E(VDW )=766.139 E(ELEC)=-18661.154 | | E(HARM)=116.749 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=11.359 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16201.754 grad(E)=3.349 E(BOND)=406.261 E(ANGL)=162.659 | | E(DIHE)=950.275 E(IMPR)=50.819 E(VDW )=767.145 E(ELEC)=-18671.888 | | E(HARM)=118.266 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=11.437 | | 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= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-16262.232 grad(E)=2.759 E(BOND)=417.872 E(ANGL)=151.358 | | E(DIHE)=949.622 E(IMPR)=51.436 E(VDW )=771.374 E(ELEC)=-18748.202 | | E(HARM)=130.524 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=11.154 | | 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= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-16267.805 grad(E)=3.650 E(BOND)=435.373 E(ANGL)=151.432 | | E(DIHE)=949.365 E(IMPR)=51.960 E(VDW )=773.639 E(ELEC)=-18779.573 | | E(HARM)=136.142 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=11.136 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-16334.136 grad(E)=3.272 E(BOND)=437.460 E(ANGL)=165.461 | | E(DIHE)=946.528 E(IMPR)=52.003 E(VDW )=773.359 E(ELEC)=-18882.937 | | E(HARM)=160.083 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=10.467 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16334.138 grad(E)=3.285 E(BOND)=437.641 E(ANGL)=165.587 | | E(DIHE)=946.516 E(IMPR)=52.008 E(VDW )=773.367 E(ELEC)=-18883.360 | | E(HARM)=160.190 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=10.465 | | 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= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-16384.610 grad(E)=3.000 E(BOND)=393.620 E(ANGL)=183.261 | | E(DIHE)=943.288 E(IMPR)=52.045 E(VDW )=775.686 E(ELEC)=-18926.035 | | E(HARM)=180.724 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=10.101 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16384.636 grad(E)=2.933 E(BOND)=393.781 E(ANGL)=182.634 | | E(DIHE)=943.359 E(IMPR)=52.032 E(VDW )=775.606 E(ELEC)=-18925.082 | | E(HARM)=180.234 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=10.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-16419.174 grad(E)=3.125 E(BOND)=354.800 E(ANGL)=190.208 | | E(DIHE)=941.588 E(IMPR)=51.269 E(VDW )=782.039 E(ELEC)=-18946.614 | | E(HARM)=194.941 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=10.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-16419.622 grad(E)=2.818 E(BOND)=355.593 E(ANGL)=188.953 | | E(DIHE)=941.766 E(IMPR)=51.302 E(VDW )=781.325 E(ELEC)=-18944.422 | | E(HARM)=193.364 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=10.263 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-16462.833 grad(E)=2.259 E(BOND)=334.198 E(ANGL)=185.799 | | E(DIHE)=940.079 E(IMPR)=50.458 E(VDW )=785.792 E(ELEC)=-18976.327 | | E(HARM)=204.608 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=10.655 | | 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= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-16467.867 grad(E)=3.020 E(BOND)=334.648 E(ANGL)=187.637 | | E(DIHE)=939.289 E(IMPR)=50.318 E(VDW )=788.247 E(ELEC)=-18991.620 | | E(HARM)=210.425 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=10.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-16519.395 grad(E)=3.053 E(BOND)=338.425 E(ANGL)=185.394 | | E(DIHE)=935.669 E(IMPR)=51.179 E(VDW )=790.856 E(ELEC)=-19065.534 | | E(HARM)=229.556 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=11.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16519.616 grad(E)=3.258 E(BOND)=340.917 E(ANGL)=186.042 | | E(DIHE)=935.421 E(IMPR)=51.328 E(VDW )=791.120 E(ELEC)=-19070.729 | | E(HARM)=231.005 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=11.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-16556.498 grad(E)=3.571 E(BOND)=378.944 E(ANGL)=193.409 | | E(DIHE)=932.554 E(IMPR)=53.309 E(VDW )=800.627 E(ELEC)=-19183.973 | | E(HARM)=252.261 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=13.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-16559.868 grad(E)=2.780 E(BOND)=361.773 E(ANGL)=189.727 | | E(DIHE)=933.187 E(IMPR)=52.617 E(VDW )=798.260 E(ELEC)=-19158.490 | | E(HARM)=247.171 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=12.937 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17751 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16807.039 grad(E)=2.857 E(BOND)=361.773 E(ANGL)=189.727 | | E(DIHE)=933.187 E(IMPR)=52.617 E(VDW )=798.260 E(ELEC)=-19158.490 | | E(HARM)=0.000 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=12.937 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16816.073 grad(E)=2.347 E(BOND)=358.715 E(ANGL)=187.912 | | E(DIHE)=933.133 E(IMPR)=52.528 E(VDW )=798.013 E(ELEC)=-19161.847 | | E(HARM)=0.005 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=12.790 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-16832.768 grad(E)=2.320 E(BOND)=364.289 E(ANGL)=182.233 | | E(DIHE)=932.911 E(IMPR)=52.218 E(VDW )=797.057 E(ELEC)=-19175.817 | | E(HARM)=0.124 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=12.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-16857.374 grad(E)=1.713 E(BOND)=374.880 E(ANGL)=175.892 | | E(DIHE)=932.311 E(IMPR)=52.438 E(VDW )=793.520 E(ELEC)=-19199.806 | | E(HARM)=0.357 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=11.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-16863.717 grad(E)=2.464 E(BOND)=393.665 E(ANGL)=173.637 | | E(DIHE)=931.820 E(IMPR)=52.689 E(VDW )=790.826 E(ELEC)=-19219.633 | | E(HARM)=0.721 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=10.799 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-16895.098 grad(E)=2.289 E(BOND)=413.525 E(ANGL)=175.501 | | E(DIHE)=930.627 E(IMPR)=53.855 E(VDW )=782.592 E(ELEC)=-19266.691 | | E(HARM)=2.175 E(CDIH)=3.370 E(NCS )=0.000 E(NOE )=9.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-16895.111 grad(E)=2.337 E(BOND)=414.354 E(ANGL)=175.715 | | E(DIHE)=930.602 E(IMPR)=53.884 E(VDW )=782.433 E(ELEC)=-19267.697 | | E(HARM)=2.218 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=9.935 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-16922.354 grad(E)=2.411 E(BOND)=420.985 E(ANGL)=186.763 | | E(DIHE)=929.273 E(IMPR)=55.110 E(VDW )=775.521 E(ELEC)=-19307.606 | | E(HARM)=4.647 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=9.682 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16922.410 grad(E)=2.307 E(BOND)=419.908 E(ANGL)=186.017 | | E(DIHE)=929.330 E(IMPR)=55.042 E(VDW )=775.786 E(ELEC)=-19305.891 | | E(HARM)=4.517 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=9.687 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-16950.401 grad(E)=2.412 E(BOND)=407.136 E(ANGL)=198.458 | | E(DIHE)=928.109 E(IMPR)=56.857 E(VDW )=771.270 E(ELEC)=-19333.323 | | E(HARM)=7.901 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=9.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-16950.510 grad(E)=2.560 E(BOND)=407.524 E(ANGL)=199.587 | | E(DIHE)=928.029 E(IMPR)=56.995 E(VDW )=771.023 E(ELEC)=-19335.139 | | E(HARM)=8.171 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=9.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-16985.290 grad(E)=2.037 E(BOND)=381.697 E(ANGL)=212.374 | | E(DIHE)=926.503 E(IMPR)=59.373 E(VDW )=769.239 E(ELEC)=-19360.304 | | E(HARM)=13.353 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=9.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16987.656 grad(E)=2.526 E(BOND)=379.149 E(ANGL)=218.510 | | E(DIHE)=926.001 E(IMPR)=60.284 E(VDW )=769.001 E(ELEC)=-19368.777 | | E(HARM)=15.470 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=9.608 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-17018.993 grad(E)=2.884 E(BOND)=369.430 E(ANGL)=237.197 | | E(DIHE)=923.677 E(IMPR)=63.889 E(VDW )=771.278 E(ELEC)=-19422.872 | | E(HARM)=25.724 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=9.776 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-17019.376 grad(E)=2.602 E(BOND)=367.911 E(ANGL)=234.671 | | E(DIHE)=923.905 E(IMPR)=63.490 E(VDW )=770.947 E(ELEC)=-19417.464 | | E(HARM)=24.556 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=9.749 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17049.382 grad(E)=2.671 E(BOND)=379.071 E(ANGL)=251.129 | | E(DIHE)=922.065 E(IMPR)=66.468 E(VDW )=775.556 E(ELEC)=-19491.931 | | E(HARM)=36.236 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=9.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-17049.452 grad(E)=2.558 E(BOND)=377.568 E(ANGL)=250.098 | | E(DIHE)=922.148 E(IMPR)=66.318 E(VDW )=775.305 E(ELEC)=-19488.499 | | E(HARM)=35.636 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=9.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17085.522 grad(E)=2.267 E(BOND)=398.896 E(ANGL)=260.098 | | E(DIHE)=920.211 E(IMPR)=68.396 E(VDW )=781.743 E(ELEC)=-19576.380 | | E(HARM)=48.746 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=10.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-17088.333 grad(E)=2.884 E(BOND)=414.536 E(ANGL)=265.425 | | E(DIHE)=919.506 E(IMPR)=69.239 E(VDW )=784.447 E(ELEC)=-19609.002 | | E(HARM)=54.222 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=10.264 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-17127.649 grad(E)=3.053 E(BOND)=455.721 E(ANGL)=271.615 | | E(DIHE)=916.735 E(IMPR)=71.943 E(VDW )=796.410 E(ELEC)=-19732.160 | | E(HARM)=77.791 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=10.707 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-17127.652 grad(E)=3.079 E(BOND)=456.370 E(ANGL)=271.727 | | E(DIHE)=916.709 E(IMPR)=71.972 E(VDW )=796.532 E(ELEC)=-19733.310 | | E(HARM)=78.034 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=10.712 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-17178.973 grad(E)=2.647 E(BOND)=466.075 E(ANGL)=279.118 | | E(DIHE)=913.796 E(IMPR)=72.231 E(VDW )=809.694 E(ELEC)=-19838.933 | | E(HARM)=105.660 E(CDIH)=2.328 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17184.346 grad(E)=3.465 E(BOND)=482.880 E(ANGL)=284.737 | | E(DIHE)=912.508 E(IMPR)=72.546 E(VDW )=816.323 E(ELEC)=-19886.707 | | E(HARM)=119.629 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=11.285 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-17239.074 grad(E)=3.400 E(BOND)=475.608 E(ANGL)=289.765 | | E(DIHE)=907.765 E(IMPR)=73.556 E(VDW )=842.582 E(ELEC)=-20015.610 | | E(HARM)=171.933 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=11.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-17239.159 grad(E)=3.284 E(BOND)=474.329 E(ANGL)=289.274 | | E(DIHE)=907.944 E(IMPR)=73.502 E(VDW )=841.484 E(ELEC)=-20010.631 | | E(HARM)=169.740 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=11.836 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-17284.391 grad(E)=3.217 E(BOND)=442.754 E(ANGL)=289.292 | | E(DIHE)=904.110 E(IMPR)=73.861 E(VDW )=865.512 E(ELEC)=-20093.922 | | E(HARM)=218.727 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=12.285 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-17284.530 grad(E)=3.063 E(BOND)=442.558 E(ANGL)=288.937 | | E(DIHE)=904.309 E(IMPR)=73.828 E(VDW )=864.148 E(ELEC)=-20089.483 | | E(HARM)=215.968 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=12.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-17325.419 grad(E)=2.552 E(BOND)=409.889 E(ANGL)=287.343 | | E(DIHE)=901.273 E(IMPR)=72.968 E(VDW )=882.426 E(ELEC)=-20152.493 | | E(HARM)=257.595 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=12.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-17325.426 grad(E)=2.583 E(BOND)=409.856 E(ANGL)=287.395 | | E(DIHE)=901.233 E(IMPR)=72.960 E(VDW )=882.685 E(ELEC)=-20153.329 | | E(HARM)=258.172 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=12.802 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17356.089 grad(E)=2.324 E(BOND)=399.294 E(ANGL)=282.447 | | E(DIHE)=899.055 E(IMPR)=71.963 E(VDW )=895.759 E(ELEC)=-20208.657 | | E(HARM)=288.340 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=13.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-17356.242 grad(E)=2.481 E(BOND)=400.089 E(ANGL)=282.411 | | E(DIHE)=898.892 E(IMPR)=71.917 E(VDW )=896.817 E(ELEC)=-20212.869 | | E(HARM)=290.724 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=13.362 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-17386.529 grad(E)=2.366 E(BOND)=403.331 E(ANGL)=272.051 | | E(DIHE)=897.051 E(IMPR)=70.899 E(VDW )=912.033 E(ELEC)=-20280.601 | | E(HARM)=321.462 E(CDIH)=2.980 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-17386.584 grad(E)=2.466 E(BOND)=404.395 E(ANGL)=271.811 | | E(DIHE)=896.970 E(IMPR)=70.879 E(VDW )=912.760 E(ELEC)=-20283.643 | | E(HARM)=322.898 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=14.312 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-17413.198 grad(E)=2.307 E(BOND)=420.333 E(ANGL)=264.638 | | E(DIHE)=894.863 E(IMPR)=71.065 E(VDW )=930.276 E(ELEC)=-20366.265 | | E(HARM)=354.536 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=15.711 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-17413.629 grad(E)=2.038 E(BOND)=416.146 E(ANGL)=264.842 | | E(DIHE)=895.098 E(IMPR)=70.981 E(VDW )=928.191 E(ELEC)=-20356.964 | | E(HARM)=350.843 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=15.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-17435.029 grad(E)=1.879 E(BOND)=427.138 E(ANGL)=258.285 | | E(DIHE)=893.337 E(IMPR)=71.250 E(VDW )=936.421 E(ELEC)=-20407.115 | | E(HARM)=367.973 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=16.214 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-17435.479 grad(E)=2.159 E(BOND)=431.282 E(ANGL)=257.700 | | E(DIHE)=893.044 E(IMPR)=71.336 E(VDW )=937.887 E(ELEC)=-20415.543 | | E(HARM)=370.953 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=16.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17459.180 grad(E)=1.924 E(BOND)=438.924 E(ANGL)=253.190 | | E(DIHE)=891.039 E(IMPR)=72.118 E(VDW )=944.297 E(ELEC)=-20465.690 | | E(HARM)=388.582 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=16.795 | | E(COUP)=0.000 E(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 =-17459.373 grad(E)=2.098 E(BOND)=441.129 E(ANGL)=253.196 | | E(DIHE)=890.842 E(IMPR)=72.225 E(VDW )=945.001 E(ELEC)=-20470.687 | | E(HARM)=390.416 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=16.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-17479.855 grad(E)=2.189 E(BOND)=440.503 E(ANGL)=254.630 | | E(DIHE)=888.543 E(IMPR)=72.759 E(VDW )=949.130 E(ELEC)=-20510.971 | | E(HARM)=405.614 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=17.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5917 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5917 atoms have been selected out of 5917 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2298 atoms have been selected out of 5917 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51927 27.46785 10.85373 velocity [A/ps] : 0.00663 -0.00989 0.00737 ang. mom. [amu A/ps] : -33293.43552-109052.66574 133003.97433 kin. ener. [Kcal/mol] : 0.06929 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51927 27.46785 10.85373 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)=-16124.848 E(kin)=1760.622 temperature=99.824 | | Etotal =-17885.469 grad(E)=2.223 E(BOND)=440.503 E(ANGL)=254.630 | | E(DIHE)=888.543 E(IMPR)=72.759 E(VDW )=949.130 E(ELEC)=-20510.971 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=17.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14518.912 E(kin)=1541.598 temperature=87.405 | | Etotal =-16060.510 grad(E)=16.065 E(BOND)=981.895 E(ANGL)=607.155 | | E(DIHE)=873.655 E(IMPR)=80.857 E(VDW )=904.535 E(ELEC)=-20106.766 | | E(HARM)=582.265 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=13.190 | | 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)=-15129.686 E(kin)=1503.128 temperature=85.224 | | Etotal =-16632.813 grad(E)=13.150 E(BOND)=758.178 E(ANGL)=515.942 | | E(DIHE)=883.102 E(IMPR)=79.312 E(VDW )=977.685 E(ELEC)=-20306.945 | | E(HARM)=438.883 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=17.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=507.349 E(kin)=173.907 temperature=9.860 | | Etotal =417.152 grad(E)=2.216 E(BOND)=98.112 E(ANGL)=78.399 | | E(DIHE)=4.072 E(IMPR)=4.045 E(VDW )=44.194 E(ELEC)=142.805 | | E(HARM)=197.111 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=2.230 | | 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 575969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14758.417 E(kin)=1799.459 temperature=102.026 | | Etotal =-16557.876 grad(E)=14.974 E(BOND)=721.518 E(ANGL)=590.824 | | E(DIHE)=866.709 E(IMPR)=83.683 E(VDW )=1008.290 E(ELEC)=-20378.849 | | E(HARM)=526.585 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=19.427 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14607.442 E(kin)=1811.966 temperature=102.735 | | Etotal =-16419.408 grad(E)=14.318 E(BOND)=795.530 E(ANGL)=553.392 | | E(DIHE)=866.830 E(IMPR)=84.011 E(VDW )=953.789 E(ELEC)=-20276.454 | | E(HARM)=580.607 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=18.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.176 E(kin)=121.322 temperature=6.879 | | Etotal =146.657 grad(E)=1.421 E(BOND)=86.413 E(ANGL)=55.830 | | E(DIHE)=2.253 E(IMPR)=2.356 E(VDW )=30.271 E(ELEC)=101.299 | | E(HARM)=29.580 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=2.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14868.564 E(kin)=1657.547 temperature=93.980 | | Etotal =-16526.111 grad(E)=13.734 E(BOND)=776.854 E(ANGL)=534.667 | | E(DIHE)=874.966 E(IMPR)=81.661 E(VDW )=965.737 E(ELEC)=-20291.700 | | E(HARM)=509.745 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=17.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=447.599 E(kin)=215.236 temperature=12.203 | | Etotal =330.375 grad(E)=1.951 E(BOND)=94.316 E(ANGL)=70.585 | | E(DIHE)=8.776 E(IMPR)=4.059 E(VDW )=39.717 E(ELEC)=124.739 | | E(HARM)=157.751 E(CDIH)=1.277 E(NCS )=0.000 E(NOE )=2.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14713.606 E(kin)=1839.977 temperature=104.323 | | Etotal =-16553.583 grad(E)=13.189 E(BOND)=771.810 E(ANGL)=507.401 | | E(DIHE)=879.774 E(IMPR)=89.593 E(VDW )=927.472 E(ELEC)=-20288.648 | | E(HARM)=536.159 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=18.992 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14743.776 E(kin)=1757.945 temperature=99.672 | | Etotal =-16501.721 grad(E)=13.953 E(BOND)=783.949 E(ANGL)=552.914 | | E(DIHE)=869.930 E(IMPR)=84.007 E(VDW )=995.199 E(ELEC)=-20333.033 | | E(HARM)=521.531 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=19.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.720 E(kin)=101.195 temperature=5.738 | | Etotal =99.451 grad(E)=1.276 E(BOND)=72.038 E(ANGL)=40.083 | | E(DIHE)=4.571 E(IMPR)=2.228 E(VDW )=25.108 E(ELEC)=31.023 | | E(HARM)=12.114 E(CDIH)=0.946 E(NCS )=0.000 E(NOE )=2.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14826.968 E(kin)=1691.013 temperature=95.877 | | Etotal =-16517.981 grad(E)=13.807 E(BOND)=779.219 E(ANGL)=540.749 | | E(DIHE)=873.288 E(IMPR)=82.443 E(VDW )=975.558 E(ELEC)=-20305.477 | | E(HARM)=513.674 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=18.562 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=370.489 E(kin)=191.149 temperature=10.838 | | Etotal =276.033 grad(E)=1.758 E(BOND)=87.586 E(ANGL)=62.698 | | E(DIHE)=7.997 E(IMPR)=3.723 E(VDW )=38.140 E(ELEC)=105.231 | | E(HARM)=129.112 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=2.786 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14790.271 E(kin)=1702.090 temperature=96.505 | | Etotal =-16492.360 grad(E)=14.345 E(BOND)=826.174 E(ANGL)=548.081 | | E(DIHE)=881.876 E(IMPR)=81.254 E(VDW )=971.510 E(ELEC)=-20348.728 | | E(HARM)=522.748 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=21.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14752.383 E(kin)=1774.933 temperature=100.635 | | Etotal =-16527.315 grad(E)=13.971 E(BOND)=769.801 E(ANGL)=536.628 | | E(DIHE)=883.346 E(IMPR)=86.995 E(VDW )=945.724 E(ELEC)=-20297.347 | | E(HARM)=523.137 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=19.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.153 E(kin)=69.533 temperature=3.942 | | Etotal =67.294 grad(E)=0.683 E(BOND)=54.022 E(ANGL)=26.440 | | E(DIHE)=1.176 E(IMPR)=2.058 E(VDW )=19.812 E(ELEC)=23.176 | | E(HARM)=12.220 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=1.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14808.322 E(kin)=1711.993 temperature=97.067 | | Etotal =-16520.314 grad(E)=13.848 E(BOND)=776.865 E(ANGL)=539.719 | | E(DIHE)=875.802 E(IMPR)=83.581 E(VDW )=968.099 E(ELEC)=-20303.445 | | E(HARM)=516.039 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=18.876 | | 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 200 steps ----------------------- | E(kin)+E(total)=322.631 E(kin)=173.010 temperature=9.809 | | Etotal =241.442 grad(E)=1.562 E(BOND)=80.621 E(ANGL)=55.913 | | E(DIHE)=8.202 E(IMPR)=3.917 E(VDW )=36.824 E(ELEC)=91.934 | | E(HARM)=112.056 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=2.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.52331 27.46867 10.85627 velocity [A/ps] : -0.02129 -0.01767 0.00249 ang. mom. [amu A/ps] : -62641.20603 28100.32646 -38922.48200 kin. ener. [Kcal/mol] : 0.27281 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: 5917 atoms have been selected out of 5917 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5917 atoms have been selected out of 5917 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2298 atoms have been selected out of 5917 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.52331 27.46867 10.85627 velocity [A/ps] : 0.01031 0.01610 -0.01427 ang. mom. [amu A/ps] : 206120.51928 -68707.84700 -95698.35382 kin. ener. [Kcal/mol] : 0.20117 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.52331 27.46867 10.85627 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)=-13465.147 E(kin)=3549.962 temperature=201.276 | | Etotal =-17015.109 grad(E)=14.051 E(BOND)=826.174 E(ANGL)=548.081 | | E(DIHE)=881.876 E(IMPR)=81.254 E(VDW )=971.510 E(ELEC)=-20348.728 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=21.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11126.652 E(kin)=3305.800 temperature=187.432 | | Etotal =-14432.452 grad(E)=23.506 E(BOND)=1510.371 E(ANGL)=1017.357 | | E(DIHE)=870.489 E(IMPR)=103.127 E(VDW )=902.167 E(ELEC)=-19893.477 | | E(HARM)=1021.726 E(CDIH)=8.466 E(NCS )=0.000 E(NOE )=27.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12054.681 E(kin)=3144.798 temperature=178.304 | | Etotal =-15199.479 grad(E)=21.184 E(BOND)=1274.155 E(ANGL)=876.014 | | E(DIHE)=880.857 E(IMPR)=91.135 E(VDW )=970.089 E(ELEC)=-20119.093 | | E(HARM)=799.398 E(CDIH)=6.685 E(NCS )=0.000 E(NOE )=21.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=749.444 E(kin)=214.925 temperature=12.186 | | Etotal =629.004 grad(E)=1.861 E(BOND)=130.011 E(ANGL)=106.971 | | E(DIHE)=5.988 E(IMPR)=6.249 E(VDW )=48.700 E(ELEC)=153.646 | | E(HARM)=345.259 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=1.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11325.369 E(kin)=3563.602 temperature=202.049 | | Etotal =-14888.971 grad(E)=23.274 E(BOND)=1302.087 E(ANGL)=1043.999 | | E(DIHE)=856.323 E(IMPR)=97.450 E(VDW )=1075.456 E(ELEC)=-20212.630 | | E(HARM)=918.938 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=23.803 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11178.587 E(kin)=3568.967 temperature=202.353 | | Etotal =-14747.554 grad(E)=22.634 E(BOND)=1385.866 E(ANGL)=964.649 | | E(DIHE)=866.561 E(IMPR)=99.656 E(VDW )=989.400 E(ELEC)=-20060.875 | | E(HARM)=974.205 E(CDIH)=6.735 E(NCS )=0.000 E(NOE )=26.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.927 E(kin)=125.853 temperature=7.136 | | Etotal =148.085 grad(E)=1.105 E(BOND)=85.423 E(ANGL)=69.402 | | E(DIHE)=5.076 E(IMPR)=2.431 E(VDW )=51.297 E(ELEC)=111.444 | | E(HARM)=27.109 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=2.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11616.634 E(kin)=3356.882 temperature=190.328 | | Etotal =-14973.516 grad(E)=21.909 E(BOND)=1330.010 E(ANGL)=920.331 | | E(DIHE)=873.709 E(IMPR)=95.395 E(VDW )=979.745 E(ELEC)=-20089.984 | | E(HARM)=886.802 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=23.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=689.221 E(kin)=275.673 temperature=15.630 | | Etotal =509.752 grad(E)=1.694 E(BOND)=123.369 E(ANGL)=100.468 | | E(DIHE)=9.050 E(IMPR)=6.374 E(VDW )=50.939 E(ELEC)=137.334 | | E(HARM)=260.017 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=3.324 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11239.867 E(kin)=3480.313 temperature=197.327 | | Etotal =-14720.180 grad(E)=22.292 E(BOND)=1418.540 E(ANGL)=933.585 | | E(DIHE)=865.953 E(IMPR)=101.036 E(VDW )=973.274 E(ELEC)=-20013.728 | | E(HARM)=969.772 E(CDIH)=6.958 E(NCS )=0.000 E(NOE )=24.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11314.171 E(kin)=3510.005 temperature=199.010 | | Etotal =-14824.175 grad(E)=22.370 E(BOND)=1367.392 E(ANGL)=953.345 | | E(DIHE)=863.943 E(IMPR)=94.120 E(VDW )=984.244 E(ELEC)=-20044.478 | | E(HARM)=925.989 E(CDIH)=6.399 E(NCS )=0.000 E(NOE )=24.872 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.444 E(kin)=105.479 temperature=5.980 | | Etotal =111.780 grad(E)=0.910 E(BOND)=73.576 E(ANGL)=48.828 | | E(DIHE)=3.742 E(IMPR)=3.016 E(VDW )=41.792 E(ELEC)=78.961 | | E(HARM)=18.015 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=1.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11515.813 E(kin)=3407.923 temperature=193.222 | | Etotal =-14923.736 grad(E)=22.063 E(BOND)=1342.471 E(ANGL)=931.336 | | E(DIHE)=870.454 E(IMPR)=94.970 E(VDW )=981.244 E(ELEC)=-20074.815 | | E(HARM)=899.864 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=24.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=580.869 E(kin)=244.096 temperature=13.840 | | Etotal =427.027 grad(E)=1.495 E(BOND)=110.732 E(ANGL)=88.126 | | E(DIHE)=8.970 E(IMPR)=5.521 E(VDW )=48.130 E(ELEC)=122.932 | | E(HARM)=213.359 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=2.971 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11288.699 E(kin)=3585.366 temperature=203.283 | | Etotal =-14874.065 grad(E)=21.900 E(BOND)=1345.350 E(ANGL)=917.237 | | E(DIHE)=885.171 E(IMPR)=96.107 E(VDW )=1003.375 E(ELEC)=-20065.043 | | E(HARM)=915.675 E(CDIH)=7.226 E(NCS )=0.000 E(NOE )=20.836 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11225.054 E(kin)=3539.061 temperature=200.658 | | Etotal =-14764.115 grad(E)=22.521 E(BOND)=1378.626 E(ANGL)=957.523 | | E(DIHE)=880.000 E(IMPR)=100.257 E(VDW )=1005.089 E(ELEC)=-20068.011 | | E(HARM)=950.851 E(CDIH)=6.729 E(NCS )=0.000 E(NOE )=24.821 | | 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)=26.543 E(kin)=71.519 temperature=4.055 | | Etotal =77.598 grad(E)=0.575 E(BOND)=54.368 E(ANGL)=33.977 | | E(DIHE)=4.522 E(IMPR)=1.513 E(VDW )=17.234 E(ELEC)=26.460 | | E(HARM)=32.717 E(CDIH)=1.263 E(NCS )=0.000 E(NOE )=1.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11443.123 E(kin)=3440.708 temperature=195.081 | | Etotal =-14883.831 grad(E)=22.178 E(BOND)=1351.510 E(ANGL)=937.882 | | E(DIHE)=872.840 E(IMPR)=96.292 E(VDW )=987.206 E(ELEC)=-20073.114 | | E(HARM)=912.611 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=24.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=518.733 E(kin)=221.789 temperature=12.575 | | Etotal =378.215 grad(E)=1.341 E(BOND)=100.897 E(ANGL)=79.005 | | E(DIHE)=9.085 E(IMPR)=5.355 E(VDW )=43.798 E(ELEC)=107.321 | | E(HARM)=186.806 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=2.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.52082 27.47533 10.85087 velocity [A/ps] : -0.00015 0.01205 0.01130 ang. mom. [amu A/ps] : -9858.21632 117899.61518 -12867.55571 kin. ener. [Kcal/mol] : 0.09652 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: 5917 atoms have been selected out of 5917 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5917 atoms have been selected out of 5917 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2298 atoms have been selected out of 5917 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.52082 27.47533 10.85087 velocity [A/ps] : -0.01160 0.03406 -0.00029 ang. mom. [amu A/ps] : 133290.01006 708.36464 177522.70890 kin. ener. [Kcal/mol] : 0.45774 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.52082 27.47533 10.85087 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)=-10530.383 E(kin)=5259.357 temperature=298.195 | | Etotal =-15789.740 grad(E)=21.443 E(BOND)=1345.350 E(ANGL)=917.237 | | E(DIHE)=885.171 E(IMPR)=96.107 E(VDW )=1003.375 E(ELEC)=-20065.043 | | E(HARM)=0.000 E(CDIH)=7.226 E(NCS )=0.000 E(NOE )=20.836 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7549.593 E(kin)=5134.809 temperature=291.133 | | Etotal =-12684.403 grad(E)=28.953 E(BOND)=2042.599 E(ANGL)=1410.727 | | E(DIHE)=863.020 E(IMPR)=115.873 E(VDW )=832.693 E(ELEC)=-19459.101 | | E(HARM)=1464.802 E(CDIH)=10.029 E(NCS )=0.000 E(NOE )=34.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8762.841 E(kin)=4804.672 temperature=272.415 | | Etotal =-13567.513 grad(E)=27.163 E(BOND)=1801.366 E(ANGL)=1287.995 | | E(DIHE)=878.287 E(IMPR)=102.163 E(VDW )=983.821 E(ELEC)=-19813.253 | | E(HARM)=1153.230 E(CDIH)=9.879 E(NCS )=0.000 E(NOE )=28.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=976.355 E(kin)=255.876 temperature=14.508 | | Etotal =834.773 grad(E)=1.768 E(BOND)=144.671 E(ANGL)=121.609 | | E(DIHE)=6.423 E(IMPR)=6.042 E(VDW )=99.591 E(ELEC)=220.518 | | E(HARM)=503.630 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=3.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7656.618 E(kin)=5329.940 temperature=302.197 | | Etotal =-12986.558 grad(E)=29.307 E(BOND)=1910.767 E(ANGL)=1495.034 | | E(DIHE)=854.072 E(IMPR)=109.460 E(VDW )=1080.112 E(ELEC)=-19816.115 | | E(HARM)=1351.045 E(CDIH)=8.189 E(NCS )=0.000 E(NOE )=20.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7588.181 E(kin)=5315.206 temperature=301.361 | | Etotal =-12903.387 grad(E)=28.810 E(BOND)=1964.999 E(ANGL)=1409.453 | | E(DIHE)=858.620 E(IMPR)=116.000 E(VDW )=966.107 E(ELEC)=-19632.367 | | E(HARM)=1375.940 E(CDIH)=11.018 E(NCS )=0.000 E(NOE )=26.844 | | 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)=42.644 E(kin)=103.894 temperature=5.891 | | Etotal =112.145 grad(E)=0.868 E(BOND)=71.368 E(ANGL)=74.320 | | E(DIHE)=2.939 E(IMPR)=3.146 E(VDW )=71.817 E(ELEC)=112.095 | | E(HARM)=18.472 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=5.883 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8175.511 E(kin)=5059.939 temperature=286.888 | | Etotal =-13235.450 grad(E)=27.987 E(BOND)=1883.183 E(ANGL)=1348.724 | | E(DIHE)=868.453 E(IMPR)=109.082 E(VDW )=974.964 E(ELEC)=-19722.810 | | E(HARM)=1264.585 E(CDIH)=10.449 E(NCS )=0.000 E(NOE )=27.921 | | 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 100 steps ----------------------- | E(kin)+E(total)=906.918 E(kin)=321.395 temperature=18.222 | | Etotal =681.892 grad(E)=1.618 E(BOND)=140.376 E(ANGL)=117.661 | | E(DIHE)=11.030 E(IMPR)=8.430 E(VDW )=87.272 E(ELEC)=196.918 | | E(HARM)=373.353 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=5.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7645.033 E(kin)=5230.774 temperature=296.574 | | Etotal =-12875.807 grad(E)=28.558 E(BOND)=1939.470 E(ANGL)=1407.743 | | E(DIHE)=871.208 E(IMPR)=113.471 E(VDW )=987.434 E(ELEC)=-19640.891 | | E(HARM)=1407.086 E(CDIH)=10.440 E(NCS )=0.000 E(NOE )=28.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7685.531 E(kin)=5285.057 temperature=299.652 | | Etotal =-12970.588 grad(E)=28.632 E(BOND)=1943.649 E(ANGL)=1403.561 | | E(DIHE)=861.243 E(IMPR)=112.887 E(VDW )=1051.100 E(ELEC)=-19727.296 | | E(HARM)=1342.212 E(CDIH)=8.500 E(NCS )=0.000 E(NOE )=33.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.667 E(kin)=90.174 temperature=5.113 | | Etotal =92.015 grad(E)=0.721 E(BOND)=54.712 E(ANGL)=65.480 | | E(DIHE)=4.624 E(IMPR)=3.873 E(VDW )=26.957 E(ELEC)=48.592 | | E(HARM)=26.801 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=4.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8012.184 E(kin)=5134.978 temperature=291.143 | | Etotal =-13147.162 grad(E)=28.202 E(BOND)=1903.338 E(ANGL)=1367.003 | | E(DIHE)=866.050 E(IMPR)=110.350 E(VDW )=1000.343 E(ELEC)=-19724.305 | | E(HARM)=1290.461 E(CDIH)=9.799 E(NCS )=0.000 E(NOE )=29.799 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=775.736 E(kin)=287.811 temperature=16.318 | | Etotal =573.059 grad(E)=1.418 E(BOND)=122.259 E(ANGL)=106.428 | | E(DIHE)=9.989 E(IMPR)=7.456 E(VDW )=81.289 E(ELEC)=163.226 | | E(HARM)=307.419 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=5.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7756.520 E(kin)=5457.712 temperature=309.441 | | Etotal =-13214.232 grad(E)=27.418 E(BOND)=1841.801 E(ANGL)=1288.753 | | E(DIHE)=888.832 E(IMPR)=108.774 E(VDW )=1040.716 E(ELEC)=-19703.498 | | E(HARM)=1285.118 E(CDIH)=11.478 E(NCS )=0.000 E(NOE )=23.794 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7696.897 E(kin)=5315.410 temperature=301.373 | | Etotal =-13012.307 grad(E)=28.603 E(BOND)=1937.242 E(ANGL)=1394.368 | | E(DIHE)=880.248 E(IMPR)=114.999 E(VDW )=965.556 E(ELEC)=-19676.110 | | E(HARM)=1333.223 E(CDIH)=9.479 E(NCS )=0.000 E(NOE )=28.688 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.110 E(kin)=74.095 temperature=4.201 | | Etotal =87.875 grad(E)=0.628 E(BOND)=51.134 E(ANGL)=51.706 | | E(DIHE)=6.106 E(IMPR)=3.707 E(VDW )=41.978 E(ELEC)=47.741 | | E(HARM)=35.789 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=3.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7933.363 E(kin)=5180.086 temperature=293.700 | | Etotal =-13113.449 grad(E)=28.302 E(BOND)=1911.814 E(ANGL)=1373.844 | | E(DIHE)=869.599 E(IMPR)=111.512 E(VDW )=991.646 E(ELEC)=-19712.257 | | E(HARM)=1301.151 E(CDIH)=9.719 E(NCS )=0.000 E(NOE )=29.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=685.979 E(kin)=263.824 temperature=14.958 | | Etotal =501.635 grad(E)=1.279 E(BOND)=109.907 E(ANGL)=96.457 | | E(DIHE)=11.043 E(IMPR)=7.013 E(VDW )=74.989 E(ELEC)=144.870 | | E(HARM)=267.475 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=5.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.52250 27.47468 10.85399 velocity [A/ps] : 0.00918 -0.00463 -0.00015 ang. mom. [amu A/ps] : 157089.89494 5980.69981-119140.04663 kin. ener. [Kcal/mol] : 0.03736 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: 5917 atoms have been selected out of 5917 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5917 atoms have been selected out of 5917 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2298 atoms have been selected out of 5917 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.52250 27.47468 10.85399 velocity [A/ps] : 0.03102 -0.02257 0.00078 ang. mom. [amu A/ps] : -29674.72824 -69370.17494 368305.48461 kin. ener. [Kcal/mol] : 0.52042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.52250 27.47468 10.85399 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)=-7474.347 E(kin)=7025.004 temperature=398.304 | | Etotal =-14499.351 grad(E)=26.962 E(BOND)=1841.801 E(ANGL)=1288.753 | | E(DIHE)=888.832 E(IMPR)=108.774 E(VDW )=1040.716 E(ELEC)=-19703.498 | | E(HARM)=0.000 E(CDIH)=11.478 E(NCS )=0.000 E(NOE )=23.794 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3905.114 E(kin)=6772.513 temperature=383.988 | | Etotal =-10677.627 grad(E)=34.174 E(BOND)=2691.059 E(ANGL)=1887.974 | | E(DIHE)=864.344 E(IMPR)=124.812 E(VDW )=797.973 E(ELEC)=-19049.275 | | E(HARM)=1956.442 E(CDIH)=19.623 E(NCS )=0.000 E(NOE )=29.421 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5432.135 E(kin)=6466.709 temperature=366.649 | | Etotal =-11898.844 grad(E)=31.873 E(BOND)=2355.593 E(ANGL)=1685.664 | | E(DIHE)=880.904 E(IMPR)=114.928 E(VDW )=964.862 E(ELEC)=-19425.759 | | E(HARM)=1480.017 E(CDIH)=12.250 E(NCS )=0.000 E(NOE )=32.696 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1178.574 E(kin)=261.552 temperature=14.829 | | Etotal =1043.335 grad(E)=1.635 E(BOND)=173.110 E(ANGL)=126.198 | | E(DIHE)=7.372 E(IMPR)=7.019 E(VDW )=103.960 E(ELEC)=257.624 | | E(HARM)=656.987 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=5.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3913.583 E(kin)=7040.886 temperature=399.204 | | Etotal =-10954.469 grad(E)=34.428 E(BOND)=2642.912 E(ANGL)=1912.857 | | E(DIHE)=862.570 E(IMPR)=122.086 E(VDW )=1075.826 E(ELEC)=-19353.976 | | E(HARM)=1740.870 E(CDIH)=10.542 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3877.402 E(kin)=7064.608 temperature=400.549 | | Etotal =-10942.010 grad(E)=33.843 E(BOND)=2595.800 E(ANGL)=1839.356 | | E(DIHE)=863.758 E(IMPR)=121.821 E(VDW )=979.635 E(ELEC)=-19155.626 | | E(HARM)=1765.494 E(CDIH)=12.825 E(NCS )=0.000 E(NOE )=34.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.480 E(kin)=112.032 temperature=6.352 | | Etotal =113.829 grad(E)=0.732 E(BOND)=84.808 E(ANGL)=72.404 | | E(DIHE)=1.532 E(IMPR)=2.110 E(VDW )=76.309 E(ELEC)=80.353 | | E(HARM)=54.329 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=3.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4654.768 E(kin)=6765.659 temperature=383.599 | | Etotal =-11420.427 grad(E)=32.858 E(BOND)=2475.697 E(ANGL)=1762.510 | | E(DIHE)=872.331 E(IMPR)=118.375 E(VDW )=972.249 E(ELEC)=-19290.692 | | E(HARM)=1622.755 E(CDIH)=12.537 E(NCS )=0.000 E(NOE )=33.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1139.874 E(kin)=360.349 temperature=20.431 | | Etotal =882.970 grad(E)=1.604 E(BOND)=181.672 E(ANGL)=128.411 | | E(DIHE)=10.092 E(IMPR)=6.224 E(VDW )=91.487 E(ELEC)=233.787 | | E(HARM)=487.510 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=4.612 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3996.969 E(kin)=7055.938 temperature=400.057 | | Etotal =-11052.907 grad(E)=33.447 E(BOND)=2568.719 E(ANGL)=1884.887 | | E(DIHE)=863.499 E(IMPR)=124.583 E(VDW )=974.180 E(ELEC)=-19256.585 | | E(HARM)=1735.895 E(CDIH)=12.578 E(NCS )=0.000 E(NOE )=39.336 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4032.156 E(kin)=7066.778 temperature=400.672 | | Etotal =-11098.935 grad(E)=33.596 E(BOND)=2562.464 E(ANGL)=1815.233 | | E(DIHE)=863.150 E(IMPR)=119.442 E(VDW )=1009.757 E(ELEC)=-19212.373 | | E(HARM)=1694.037 E(CDIH)=11.882 E(NCS )=0.000 E(NOE )=37.473 | | 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)=55.392 E(kin)=93.608 temperature=5.307 | | Etotal =95.333 grad(E)=0.522 E(BOND)=52.005 E(ANGL)=74.178 | | E(DIHE)=3.574 E(IMPR)=3.622 E(VDW )=52.569 E(ELEC)=72.425 | | E(HARM)=34.091 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=3.904 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4447.231 E(kin)=6866.032 temperature=389.290 | | Etotal =-11313.263 grad(E)=33.104 E(BOND)=2504.619 E(ANGL)=1780.084 | | E(DIHE)=869.271 E(IMPR)=118.731 E(VDW )=984.751 E(ELEC)=-19264.586 | | E(HARM)=1646.516 E(CDIH)=12.319 E(NCS )=0.000 E(NOE )=35.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=976.409 E(kin)=331.116 temperature=18.774 | | Etotal =738.752 grad(E)=1.388 E(BOND)=156.773 E(ANGL)=115.951 | | E(DIHE)=9.533 E(IMPR)=5.518 E(VDW )=82.545 E(ELEC)=198.869 | | E(HARM)=399.951 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=4.716 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4191.471 E(kin)=7243.902 temperature=410.715 | | Etotal =-11435.373 grad(E)=32.525 E(BOND)=2519.548 E(ANGL)=1724.310 | | E(DIHE)=886.350 E(IMPR)=127.849 E(VDW )=1017.343 E(ELEC)=-19345.671 | | E(HARM)=1579.852 E(CDIH)=12.501 E(NCS )=0.000 E(NOE )=42.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4054.936 E(kin)=7092.065 temperature=402.106 | | Etotal =-11147.000 grad(E)=33.553 E(BOND)=2568.756 E(ANGL)=1813.334 | | E(DIHE)=872.928 E(IMPR)=124.820 E(VDW )=985.794 E(ELEC)=-19310.763 | | E(HARM)=1747.478 E(CDIH)=12.456 E(NCS )=0.000 E(NOE )=38.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.034 E(kin)=86.994 temperature=4.932 | | Etotal =113.061 grad(E)=0.597 E(BOND)=65.945 E(ANGL)=60.179 | | E(DIHE)=5.361 E(IMPR)=5.149 E(VDW )=14.389 E(ELEC)=56.420 | | E(HARM)=59.809 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=4.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4349.157 E(kin)=6922.540 temperature=392.494 | | Etotal =-11271.697 grad(E)=33.217 E(BOND)=2520.653 E(ANGL)=1788.397 | | E(DIHE)=870.185 E(IMPR)=120.253 E(VDW )=985.012 E(ELEC)=-19276.130 | | E(HARM)=1671.757 E(CDIH)=12.353 E(NCS )=0.000 E(NOE )=35.823 | | 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 200 steps ----------------------- | E(kin)+E(total)=862.866 E(kin)=306.104 temperature=17.356 | | Etotal =646.293 grad(E)=1.254 E(BOND)=142.449 E(ANGL)=105.812 | | E(DIHE)=8.823 E(IMPR)=6.035 E(VDW )=71.849 E(ELEC)=175.663 | | E(HARM)=350.394 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=4.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51943 27.47600 10.85356 velocity [A/ps] : 0.03113 0.08893 -0.05148 ang. mom. [amu A/ps] : 89466.26476 70239.02077 18417.39370 kin. ener. [Kcal/mol] : 4.07557 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: 5917 atoms have been selected out of 5917 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5917 atoms have been selected out of 5917 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2298 atoms have been selected out of 5917 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51943 27.47600 10.85356 velocity [A/ps] : -0.05739 -0.01577 0.01203 ang. mom. [amu A/ps] :-208568.89013 398285.01366-578917.29238 kin. ener. [Kcal/mol] : 1.30341 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51943 27.47600 10.85356 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)=-4164.128 E(kin)=8851.097 temperature=501.839 | | Etotal =-13015.225 grad(E)=32.057 E(BOND)=2519.548 E(ANGL)=1724.310 | | E(DIHE)=886.350 E(IMPR)=127.849 E(VDW )=1017.343 E(ELEC)=-19345.671 | | E(HARM)=0.000 E(CDIH)=12.501 E(NCS )=0.000 E(NOE )=42.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-231.585 E(kin)=8604.078 temperature=487.834 | | Etotal =-8835.663 grad(E)=38.485 E(BOND)=3346.302 E(ANGL)=2273.154 | | E(DIHE)=873.757 E(IMPR)=155.389 E(VDW )=862.795 E(ELEC)=-18741.846 | | E(HARM)=2333.859 E(CDIH)=17.141 E(NCS )=0.000 E(NOE )=43.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1992.608 E(kin)=8170.867 temperature=463.272 | | Etotal =-10163.475 grad(E)=36.259 E(BOND)=2969.562 E(ANGL)=2067.974 | | E(DIHE)=875.419 E(IMPR)=134.277 E(VDW )=995.505 E(ELEC)=-19020.861 | | E(HARM)=1757.052 E(CDIH)=13.786 E(NCS )=0.000 E(NOE )=43.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1334.744 E(kin)=307.724 temperature=17.447 | | Etotal =1229.038 grad(E)=1.686 E(BOND)=215.432 E(ANGL)=154.073 | | E(DIHE)=4.716 E(IMPR)=11.739 E(VDW )=74.529 E(ELEC)=205.495 | | E(HARM)=786.253 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=3.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-245.941 E(kin)=8843.329 temperature=501.399 | | Etotal =-9089.270 grad(E)=38.738 E(BOND)=3269.293 E(ANGL)=2281.841 | | E(DIHE)=862.239 E(IMPR)=136.661 E(VDW )=1000.178 E(ELEC)=-18862.816 | | E(HARM)=2146.365 E(CDIH)=22.257 E(NCS )=0.000 E(NOE )=54.713 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-220.781 E(kin)=8828.174 temperature=500.540 | | Etotal =-9048.955 grad(E)=38.229 E(BOND)=3227.402 E(ANGL)=2242.809 | | E(DIHE)=869.006 E(IMPR)=140.442 E(VDW )=867.127 E(ELEC)=-18638.890 | | E(HARM)=2183.387 E(CDIH)=17.442 E(NCS )=0.000 E(NOE )=42.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.576 E(kin)=90.961 temperature=5.157 | | Etotal =98.595 grad(E)=0.612 E(BOND)=75.071 E(ANGL)=75.107 | | E(DIHE)=4.910 E(IMPR)=6.016 E(VDW )=61.146 E(ELEC)=104.150 | | E(HARM)=50.772 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=8.245 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1106.694 E(kin)=8499.521 temperature=481.906 | | Etotal =-9606.215 grad(E)=37.244 E(BOND)=3098.482 E(ANGL)=2155.391 | | E(DIHE)=872.213 E(IMPR)=137.360 E(VDW )=931.316 E(ELEC)=-18829.876 | | E(HARM)=1970.219 E(CDIH)=15.614 E(NCS )=0.000 E(NOE )=43.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1294.757 E(kin)=399.371 temperature=22.644 | | Etotal =1034.730 grad(E)=1.606 E(BOND)=206.503 E(ANGL)=149.438 | | E(DIHE)=5.784 E(IMPR)=9.823 E(VDW )=93.632 E(ELEC)=251.024 | | E(HARM)=596.511 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=6.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-376.922 E(kin)=8799.782 temperature=498.930 | | Etotal =-9176.704 grad(E)=38.093 E(BOND)=3196.150 E(ANGL)=2199.094 | | E(DIHE)=869.065 E(IMPR)=127.609 E(VDW )=901.985 E(ELEC)=-18621.164 | | E(HARM)=2091.100 E(CDIH)=16.662 E(NCS )=0.000 E(NOE )=42.793 | | 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)=-377.823 E(kin)=8837.663 temperature=501.078 | | Etotal =-9215.486 grad(E)=37.999 E(BOND)=3191.208 E(ANGL)=2187.873 | | E(DIHE)=860.829 E(IMPR)=127.349 E(VDW )=966.151 E(ELEC)=-18696.831 | | E(HARM)=2095.111 E(CDIH)=14.134 E(NCS )=0.000 E(NOE )=38.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.768 E(kin)=115.626 temperature=6.556 | | Etotal =106.542 grad(E)=0.700 E(BOND)=65.003 E(ANGL)=73.842 | | E(DIHE)=3.851 E(IMPR)=3.414 E(VDW )=39.810 E(ELEC)=75.904 | | E(HARM)=15.951 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=6.423 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-863.737 E(kin)=8612.235 temperature=488.296 | | Etotal =-9475.972 grad(E)=37.496 E(BOND)=3129.391 E(ANGL)=2166.219 | | E(DIHE)=868.418 E(IMPR)=134.023 E(VDW )=942.928 E(ELEC)=-18785.528 | | E(HARM)=2011.850 E(CDIH)=15.120 E(NCS )=0.000 E(NOE )=41.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1111.781 E(kin)=369.048 temperature=20.924 | | Etotal =866.884 grad(E)=1.417 E(BOND)=178.180 E(ANGL)=130.153 | | E(DIHE)=7.487 E(IMPR)=9.512 E(VDW )=81.502 E(ELEC)=218.776 | | E(HARM)=490.682 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=6.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-404.400 E(kin)=9060.922 temperature=513.736 | | Etotal =-9465.321 grad(E)=36.832 E(BOND)=3081.284 E(ANGL)=2115.479 | | E(DIHE)=884.182 E(IMPR)=149.118 E(VDW )=978.522 E(ELEC)=-18719.276 | | E(HARM)=1999.275 E(CDIH)=9.407 E(NCS )=0.000 E(NOE )=36.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-380.274 E(kin)=8828.892 temperature=500.580 | | Etotal =-9209.166 grad(E)=38.047 E(BOND)=3192.138 E(ANGL)=2204.031 | | E(DIHE)=878.169 E(IMPR)=136.086 E(VDW )=980.268 E(ELEC)=-18741.510 | | E(HARM)=2080.959 E(CDIH)=14.138 E(NCS )=0.000 E(NOE )=46.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.109 E(kin)=96.231 temperature=5.456 | | Etotal =99.237 grad(E)=0.668 E(BOND)=64.343 E(ANGL)=70.839 | | E(DIHE)=7.156 E(IMPR)=7.893 E(VDW )=27.570 E(ELEC)=71.410 | | E(HARM)=36.911 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=6.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-742.872 E(kin)=8666.399 temperature=491.367 | | Etotal =-9409.270 grad(E)=37.633 E(BOND)=3145.077 E(ANGL)=2175.672 | | E(DIHE)=870.856 E(IMPR)=134.539 E(VDW )=952.263 E(ELEC)=-18774.523 | | E(HARM)=2029.127 E(CDIH)=14.875 E(NCS )=0.000 E(NOE )=42.844 | | 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 200 steps ----------------------- | E(kin)+E(total)=985.364 E(kin)=336.547 temperature=19.082 | | Etotal =761.200 grad(E)=1.294 E(BOND)=159.951 E(ANGL)=119.279 | | E(DIHE)=8.524 E(IMPR)=9.178 E(VDW )=73.712 E(ELEC)=193.740 | | E(HARM)=426.395 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=7.158 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : 0.01294 0.01783 0.01326 ang. mom. [amu A/ps] : -35623.79040 -48850.70820 543407.04703 kin. ener. [Kcal/mol] : 0.23382 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: 5917 atoms have been selected out of 5917 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5917 atoms have been selected out of 5917 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5917 SELRPN: 0 atoms have been selected out of 5917 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : -0.00596 0.01577 -0.01847 ang. mom. [amu A/ps] : 173009.11700 52445.17036-189296.78995 kin. ener. [Kcal/mol] : 0.22113 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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 15005 exclusions, 5050 interactions(1-4) and 9955 GB exclusions NBONDS: found 577560 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)=-871.621 E(kin)=8824.611 temperature=500.338 | | Etotal =-9696.232 grad(E)=36.373 E(BOND)=3081.284 E(ANGL)=2115.479 | | E(DIHE)=2652.547 E(IMPR)=149.118 E(VDW )=978.522 E(ELEC)=-18719.276 | | E(HARM)=0.000 E(CDIH)=9.407 E(NCS )=0.000 E(NOE )=36.687 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-775.176 E(kin)=8940.732 temperature=506.921 | | Etotal =-9715.908 grad(E)=36.237 E(BOND)=2955.343 E(ANGL)=2275.885 | | E(DIHE)=2200.327 E(IMPR)=172.501 E(VDW )=680.451 E(ELEC)=-18069.534 | | E(HARM)=0.000 E(CDIH)=16.547 E(NCS )=0.000 E(NOE )=52.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-723.315 E(kin)=8809.080 temperature=499.457 | | Etotal =-9532.396 grad(E)=36.531 E(BOND)=3026.215 E(ANGL)=2267.557 | | E(DIHE)=2397.614 E(IMPR)=158.806 E(VDW )=981.661 E(ELEC)=-18435.778 | | E(HARM)=0.000 E(CDIH)=18.984 E(NCS )=0.000 E(NOE )=52.546 | | 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 50 steps ----------------------- | E(kin)+E(total)=96.881 E(kin)=105.364 temperature=5.974 | | Etotal =126.945 grad(E)=0.363 E(BOND)=67.459 E(ANGL)=58.297 | | E(DIHE)=123.446 E(IMPR)=6.300 E(VDW )=160.968 E(ELEC)=224.913 | | E(HARM)=0.000 E(CDIH)=6.770 E(NCS )=0.000 E(NOE )=6.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1042.213 E(kin)=8903.408 temperature=504.805 | | Etotal =-9945.621 grad(E)=36.068 E(BOND)=2915.009 E(ANGL)=2385.190 | | E(DIHE)=2093.171 E(IMPR)=195.121 E(VDW )=572.493 E(ELEC)=-18199.631 | | E(HARM)=0.000 E(CDIH)=14.053 E(NCS )=0.000 E(NOE )=78.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-962.594 E(kin)=8852.745 temperature=501.933 | | Etotal =-9815.338 grad(E)=36.138 E(BOND)=2936.259 E(ANGL)=2342.821 | | E(DIHE)=2126.649 E(IMPR)=176.290 E(VDW )=514.888 E(ELEC)=-17996.054 | | E(HARM)=0.000 E(CDIH)=18.839 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 50 steps ----------------------- | E(kin)+E(total)=65.687 E(kin)=69.250 temperature=3.926 | | Etotal =75.866 grad(E)=0.287 E(BOND)=54.627 E(ANGL)=62.874 | | E(DIHE)=25.744 E(IMPR)=9.490 E(VDW )=59.386 E(ELEC)=87.499 | | E(HARM)=0.000 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=9.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-842.954 E(kin)=8830.913 temperature=500.695 | | Etotal =-9673.867 grad(E)=36.335 E(BOND)=2981.237 E(ANGL)=2305.189 | | E(DIHE)=2262.132 E(IMPR)=167.548 E(VDW )=748.274 E(ELEC)=-18215.916 | | E(HARM)=0.000 E(CDIH)=18.912 E(NCS )=0.000 E(NOE )=58.758 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.478 E(kin)=91.789 temperature=5.204 | | Etotal =175.924 grad(E)=0.382 E(BOND)=76.095 E(ANGL)=71.358 | | E(DIHE)=162.192 E(IMPR)=11.887 E(VDW )=263.036 E(ELEC)=278.317 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=10.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1448.496 E(kin)=8966.557 temperature=508.386 | | Etotal =-10415.052 grad(E)=35.530 E(BOND)=2831.591 E(ANGL)=2443.181 | | E(DIHE)=2050.009 E(IMPR)=193.764 E(VDW )=700.899 E(ELEC)=-18723.912 | | E(HARM)=0.000 E(CDIH)=24.376 E(NCS )=0.000 E(NOE )=65.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1253.429 E(kin)=8869.713 temperature=502.895 | | Etotal =-10123.142 grad(E)=35.849 E(BOND)=2899.187 E(ANGL)=2444.227 | | E(DIHE)=2060.679 E(IMPR)=197.210 E(VDW )=651.462 E(ELEC)=-18473.989 | | E(HARM)=0.000 E(CDIH)=20.928 E(NCS )=0.000 E(NOE )=77.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.175 E(kin)=52.706 temperature=2.988 | | Etotal =115.831 grad(E)=0.294 E(BOND)=53.251 E(ANGL)=29.774 | | E(DIHE)=14.239 E(IMPR)=6.073 E(VDW )=45.993 E(ELEC)=137.976 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=6.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-979.779 E(kin)=8843.846 temperature=501.428 | | Etotal =-9823.625 grad(E)=36.173 E(BOND)=2953.887 E(ANGL)=2351.535 | | E(DIHE)=2194.981 E(IMPR)=177.435 E(VDW )=716.003 E(ELEC)=-18301.940 | | E(HARM)=0.000 E(CDIH)=19.584 E(NCS )=0.000 E(NOE )=64.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=233.878 E(kin)=82.929 temperature=4.702 | | Etotal =264.500 grad(E)=0.422 E(BOND)=79.383 E(ANGL)=89.365 | | E(DIHE)=163.167 E(IMPR)=17.378 E(VDW )=221.163 E(ELEC)=269.789 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=12.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1809.514 E(kin)=8818.787 temperature=500.007 | | Etotal =-10628.301 grad(E)=34.945 E(BOND)=2836.780 E(ANGL)=2353.905 | | E(DIHE)=1965.035 E(IMPR)=194.347 E(VDW )=793.202 E(ELEC)=-18871.706 | | E(HARM)=0.000 E(CDIH)=15.803 E(NCS )=0.000 E(NOE )=84.332 | | 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)=-1660.681 E(kin)=8858.419 temperature=502.254 | | Etotal =-10519.100 grad(E)=35.411 E(BOND)=2848.407 E(ANGL)=2402.640 | | E(DIHE)=2006.712 E(IMPR)=201.822 E(VDW )=797.780 E(ELEC)=-18874.879 | | E(HARM)=0.000 E(CDIH)=21.884 E(NCS )=0.000 E(NOE )=76.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.192 E(kin)=56.695 temperature=3.214 | | Etotal =114.503 grad(E)=0.338 E(BOND)=65.104 E(ANGL)=42.584 | | E(DIHE)=25.096 E(IMPR)=6.964 E(VDW )=46.462 E(ELEC)=100.977 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=9.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1150.005 E(kin)=8847.489 temperature=501.635 | | Etotal =-9997.494 grad(E)=35.982 E(BOND)=2927.517 E(ANGL)=2364.311 | | E(DIHE)=2147.914 E(IMPR)=183.532 E(VDW )=736.447 E(ELEC)=-18445.175 | | E(HARM)=0.000 E(CDIH)=20.159 E(NCS )=0.000 E(NOE )=67.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=361.849 E(kin)=77.468 temperature=4.392 | | Etotal =382.673 grad(E)=0.521 E(BOND)=88.724 E(ANGL)=83.263 | | E(DIHE)=163.619 E(IMPR)=18.712 E(VDW )=196.159 E(ELEC)=344.510 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=12.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1895.292 E(kin)=8871.261 temperature=502.983 | | Etotal =-10766.553 grad(E)=34.773 E(BOND)=2740.940 E(ANGL)=2361.925 | | E(DIHE)=1997.729 E(IMPR)=194.075 E(VDW )=786.672 E(ELEC)=-18945.231 | | E(HARM)=0.000 E(CDIH)=16.518 E(NCS )=0.000 E(NOE )=80.819 | | 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)=-1770.996 E(kin)=8829.430 temperature=500.611 | | Etotal =-10600.427 grad(E)=35.305 E(BOND)=2828.850 E(ANGL)=2429.079 | | E(DIHE)=1978.078 E(IMPR)=205.493 E(VDW )=793.080 E(ELEC)=-18938.606 | | E(HARM)=0.000 E(CDIH)=20.231 E(NCS )=0.000 E(NOE )=83.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.703 E(kin)=67.500 temperature=3.827 | | Etotal =92.876 grad(E)=0.373 E(BOND)=55.083 E(ANGL)=49.816 | | E(DIHE)=8.942 E(IMPR)=5.218 E(VDW )=29.688 E(ELEC)=34.055 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=2.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1274.203 E(kin)=8843.878 temperature=501.430 | | Etotal =-10118.081 grad(E)=35.847 E(BOND)=2907.783 E(ANGL)=2377.265 | | E(DIHE)=2113.946 E(IMPR)=187.924 E(VDW )=747.774 E(ELEC)=-18543.861 | | E(HARM)=0.000 E(CDIH)=20.173 E(NCS )=0.000 E(NOE )=70.915 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=408.662 E(kin)=75.924 temperature=4.305 | | Etotal =420.762 grad(E)=0.564 E(BOND)=91.989 E(ANGL)=81.937 | | E(DIHE)=161.394 E(IMPR)=19.045 E(VDW )=177.404 E(ELEC)=366.248 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=13.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2007.214 E(kin)=8738.599 temperature=495.461 | | Etotal =-10745.813 grad(E)=35.300 E(BOND)=2846.732 E(ANGL)=2439.257 | | E(DIHE)=1942.972 E(IMPR)=196.491 E(VDW )=702.912 E(ELEC)=-18958.770 | | E(HARM)=0.000 E(CDIH)=12.524 E(NCS )=0.000 E(NOE )=72.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1942.496 E(kin)=8831.936 temperature=500.753 | | Etotal =-10774.432 grad(E)=35.072 E(BOND)=2803.004 E(ANGL)=2436.864 | | E(DIHE)=1982.108 E(IMPR)=205.843 E(VDW )=766.902 E(ELEC)=-19060.044 | | E(HARM)=0.000 E(CDIH)=16.588 E(NCS )=0.000 E(NOE )=74.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.651 E(kin)=44.827 temperature=2.542 | | Etotal =61.789 grad(E)=0.254 E(BOND)=57.527 E(ANGL)=44.377 | | E(DIHE)=21.114 E(IMPR)=11.622 E(VDW )=39.635 E(ELEC)=64.537 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=6.380 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1385.585 E(kin)=8841.887 temperature=501.317 | | Etotal =-10227.472 grad(E)=35.718 E(BOND)=2890.320 E(ANGL)=2387.198 | | E(DIHE)=2091.973 E(IMPR)=190.911 E(VDW )=750.962 E(ELEC)=-18629.892 | | E(HARM)=0.000 E(CDIH)=19.576 E(NCS )=0.000 E(NOE )=71.479 | | 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 300 steps ----------------------- | E(kin)+E(total)=448.907 E(kin)=71.823 temperature=4.072 | | Etotal =456.074 grad(E)=0.600 E(BOND)=95.541 E(ANGL)=80.102 | | E(DIHE)=155.547 E(IMPR)=19.219 E(VDW )=162.910 E(ELEC)=386.629 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=12.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2079.333 E(kin)=8907.297 temperature=505.026 | | Etotal =-10986.630 grad(E)=34.770 E(BOND)=2709.204 E(ANGL)=2416.958 | | E(DIHE)=1990.708 E(IMPR)=211.162 E(VDW )=689.307 E(ELEC)=-19108.276 | | E(HARM)=0.000 E(CDIH)=22.033 E(NCS )=0.000 E(NOE )=82.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2059.289 E(kin)=8829.957 temperature=500.641 | | Etotal =-10889.246 grad(E)=35.004 E(BOND)=2783.839 E(ANGL)=2467.236 | | E(DIHE)=1964.020 E(IMPR)=206.230 E(VDW )=729.291 E(ELEC)=-19139.347 | | E(HARM)=0.000 E(CDIH)=23.712 E(NCS )=0.000 E(NOE )=75.773 | | 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)=54.926 E(kin)=54.869 temperature=3.111 | | Etotal =73.189 grad(E)=0.313 E(BOND)=50.519 E(ANGL)=34.795 | | E(DIHE)=12.204 E(IMPR)=2.885 E(VDW )=17.297 E(ELEC)=65.785 | | E(HARM)=0.000 E(CDIH)=6.164 E(NCS )=0.000 E(NOE )=11.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1481.829 E(kin)=8840.183 temperature=501.220 | | Etotal =-10322.012 grad(E)=35.616 E(BOND)=2875.109 E(ANGL)=2398.632 | | E(DIHE)=2073.694 E(IMPR)=193.099 E(VDW )=747.866 E(ELEC)=-18702.671 | | E(HARM)=0.000 E(CDIH)=20.167 E(NCS )=0.000 E(NOE )=72.093 | | 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 350 steps ----------------------- | E(kin)+E(total)=478.265 E(kin)=69.779 temperature=3.956 | | Etotal =482.369 grad(E)=0.620 E(BOND)=97.862 E(ANGL)=80.356 | | E(DIHE)=150.879 E(IMPR)=18.615 E(VDW )=151.157 E(ELEC)=400.657 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=12.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2325.715 E(kin)=8839.369 temperature=501.174 | | Etotal =-11165.084 grad(E)=34.509 E(BOND)=2756.283 E(ANGL)=2393.691 | | E(DIHE)=1954.822 E(IMPR)=210.562 E(VDW )=602.944 E(ELEC)=-19163.824 | | E(HARM)=0.000 E(CDIH)=20.612 E(NCS )=0.000 E(NOE )=59.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2214.487 E(kin)=8847.967 temperature=501.662 | | Etotal =-11062.454 grad(E)=34.846 E(BOND)=2759.920 E(ANGL)=2412.045 | | E(DIHE)=1970.818 E(IMPR)=208.467 E(VDW )=657.073 E(ELEC)=-19175.897 | | E(HARM)=0.000 E(CDIH)=19.913 E(NCS )=0.000 E(NOE )=85.207 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.293 E(kin)=41.006 temperature=2.325 | | Etotal =67.458 grad(E)=0.173 E(BOND)=60.993 E(ANGL)=32.700 | | E(DIHE)=19.617 E(IMPR)=5.615 E(VDW )=38.842 E(ELEC)=55.074 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=10.781 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1573.411 E(kin)=8841.156 temperature=501.276 | | Etotal =-10414.567 grad(E)=35.520 E(BOND)=2860.710 E(ANGL)=2400.309 | | E(DIHE)=2060.835 E(IMPR)=195.020 E(VDW )=736.517 E(ELEC)=-18761.824 | | E(HARM)=0.000 E(CDIH)=20.135 E(NCS )=0.000 E(NOE )=73.732 | | 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 400 steps ----------------------- | E(kin)+E(total)=509.256 E(kin)=66.912 temperature=3.794 | | Etotal =513.935 grad(E)=0.636 E(BOND)=101.470 E(ANGL)=76.179 | | E(DIHE)=145.343 E(IMPR)=18.248 E(VDW )=145.198 E(ELEC)=406.612 | | E(HARM)=0.000 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=12.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2236.564 E(kin)=8765.198 temperature=496.969 | | Etotal =-11001.762 grad(E)=34.992 E(BOND)=2855.388 E(ANGL)=2492.516 | | E(DIHE)=1959.514 E(IMPR)=210.160 E(VDW )=572.847 E(ELEC)=-19192.526 | | E(HARM)=0.000 E(CDIH)=25.471 E(NCS )=0.000 E(NOE )=74.868 | | 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)=-2280.665 E(kin)=8806.596 temperature=499.316 | | Etotal =-11087.260 grad(E)=34.790 E(BOND)=2754.956 E(ANGL)=2438.946 | | E(DIHE)=1951.078 E(IMPR)=219.133 E(VDW )=544.936 E(ELEC)=-19096.051 | | E(HARM)=0.000 E(CDIH)=23.396 E(NCS )=0.000 E(NOE )=76.346 | | 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)=20.611 E(kin)=40.602 temperature=2.302 | | Etotal =45.891 grad(E)=0.262 E(BOND)=64.612 E(ANGL)=37.765 | | E(DIHE)=12.885 E(IMPR)=9.389 E(VDW )=29.070 E(ELEC)=50.479 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=8.347 | | 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)=-1651.995 E(kin)=8837.316 temperature=501.058 | | Etotal =-10489.311 grad(E)=35.439 E(BOND)=2848.960 E(ANGL)=2404.602 | | E(DIHE)=2048.640 E(IMPR)=197.699 E(VDW )=715.230 E(ELEC)=-18798.961 | | E(HARM)=0.000 E(CDIH)=20.497 E(NCS )=0.000 E(NOE )=74.022 | | 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 450 steps ----------------------- | E(kin)+E(total)=529.128 E(kin)=65.429 temperature=3.710 | | Etotal =528.874 grad(E)=0.648 E(BOND)=103.540 E(ANGL)=73.921 | | E(DIHE)=141.371 E(IMPR)=19.058 E(VDW )=149.863 E(ELEC)=397.843 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=12.504 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2432.137 E(kin)=8849.078 temperature=501.725 | | Etotal =-11281.215 grad(E)=34.436 E(BOND)=2786.331 E(ANGL)=2380.012 | | E(DIHE)=1979.531 E(IMPR)=206.573 E(VDW )=711.269 E(ELEC)=-19422.668 | | E(HARM)=0.000 E(CDIH)=18.631 E(NCS )=0.000 E(NOE )=59.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2348.731 E(kin)=8844.238 temperature=501.450 | | Etotal =-11192.969 grad(E)=34.740 E(BOND)=2755.609 E(ANGL)=2438.130 | | E(DIHE)=1987.891 E(IMPR)=210.380 E(VDW )=691.204 E(ELEC)=-19375.549 | | E(HARM)=0.000 E(CDIH)=24.708 E(NCS )=0.000 E(NOE )=74.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.578 E(kin)=34.332 temperature=1.947 | | Etotal =64.980 grad(E)=0.194 E(BOND)=48.104 E(ANGL)=38.391 | | E(DIHE)=12.887 E(IMPR)=6.354 E(VDW )=46.945 E(ELEC)=81.589 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=10.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1721.668 E(kin)=8838.008 temperature=501.097 | | Etotal =-10559.676 grad(E)=35.369 E(BOND)=2839.625 E(ANGL)=2407.955 | | E(DIHE)=2042.565 E(IMPR)=198.967 E(VDW )=712.827 E(ELEC)=-18856.619 | | E(HARM)=0.000 E(CDIH)=20.918 E(NCS )=0.000 E(NOE )=74.086 | | 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 500 steps ----------------------- | E(kin)+E(total)=544.149 E(kin)=63.048 temperature=3.575 | | Etotal =544.722 grad(E)=0.653 E(BOND)=103.268 E(ANGL)=71.878 | | E(DIHE)=135.410 E(IMPR)=18.585 E(VDW )=143.127 E(ELEC)=415.978 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=12.304 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2542.152 E(kin)=8840.459 temperature=501.236 | | Etotal =-11382.610 grad(E)=34.256 E(BOND)=2787.967 E(ANGL)=2407.449 | | E(DIHE)=1946.999 E(IMPR)=204.852 E(VDW )=626.144 E(ELEC)=-19435.708 | | E(HARM)=0.000 E(CDIH)=21.250 E(NCS )=0.000 E(NOE )=58.437 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2477.941 E(kin)=8831.799 temperature=500.745 | | Etotal =-11309.740 grad(E)=34.581 E(BOND)=2737.038 E(ANGL)=2402.410 | | E(DIHE)=1951.997 E(IMPR)=199.372 E(VDW )=639.421 E(ELEC)=-19326.667 | | E(HARM)=0.000 E(CDIH)=23.406 E(NCS )=0.000 E(NOE )=63.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.362 E(kin)=43.536 temperature=2.468 | | Etotal =53.273 grad(E)=0.220 E(BOND)=55.535 E(ANGL)=33.388 | | E(DIHE)=9.566 E(IMPR)=5.121 E(VDW )=40.275 E(ELEC)=55.741 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=7.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1790.420 E(kin)=8837.444 temperature=501.065 | | Etotal =-10627.864 grad(E)=35.297 E(BOND)=2830.299 E(ANGL)=2407.451 | | E(DIHE)=2034.331 E(IMPR)=199.004 E(VDW )=706.154 E(ELEC)=-18899.351 | | E(HARM)=0.000 E(CDIH)=21.144 E(NCS )=0.000 E(NOE )=73.104 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=562.617 E(kin)=61.556 temperature=3.490 | | Etotal =562.584 grad(E)=0.665 E(BOND)=104.139 E(ANGL)=69.287 | | E(DIHE)=131.739 E(IMPR)=17.788 E(VDW )=138.621 E(ELEC)=419.344 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=12.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2493.988 E(kin)=8761.975 temperature=496.786 | | Etotal =-11255.964 grad(E)=34.601 E(BOND)=2779.792 E(ANGL)=2450.939 | | E(DIHE)=1958.455 E(IMPR)=195.623 E(VDW )=667.392 E(ELEC)=-19405.946 | | E(HARM)=0.000 E(CDIH)=20.798 E(NCS )=0.000 E(NOE )=76.985 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2566.223 E(kin)=8811.582 temperature=499.599 | | Etotal =-11377.805 grad(E)=34.415 E(BOND)=2725.316 E(ANGL)=2381.731 | | E(DIHE)=1940.150 E(IMPR)=204.086 E(VDW )=671.937 E(ELEC)=-19389.120 | | E(HARM)=0.000 E(CDIH)=23.216 E(NCS )=0.000 E(NOE )=64.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.765 E(kin)=40.605 temperature=2.302 | | Etotal =55.798 grad(E)=0.202 E(BOND)=52.486 E(ANGL)=42.134 | | E(DIHE)=9.456 E(IMPR)=9.851 E(VDW )=39.729 E(ELEC)=48.974 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=10.347 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1855.071 E(kin)=8835.289 temperature=500.943 | | Etotal =-10690.359 grad(E)=35.224 E(BOND)=2821.550 E(ANGL)=2405.307 | | E(DIHE)=2026.483 E(IMPR)=199.428 E(VDW )=703.303 E(ELEC)=-18940.165 | | E(HARM)=0.000 E(CDIH)=21.317 E(NCS )=0.000 E(NOE )=72.418 | | 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 600 steps ----------------------- | E(kin)+E(total)=579.841 E(kin)=60.513 temperature=3.431 | | Etotal =577.362 grad(E)=0.685 E(BOND)=104.941 E(ANGL)=67.817 | | E(DIHE)=128.818 E(IMPR)=17.323 E(VDW )=133.550 E(ELEC)=423.933 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=12.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2539.097 E(kin)=8832.997 temperature=500.813 | | Etotal =-11372.093 grad(E)=34.367 E(BOND)=2695.535 E(ANGL)=2449.999 | | E(DIHE)=1947.544 E(IMPR)=206.305 E(VDW )=513.117 E(ELEC)=-19265.714 | | E(HARM)=0.000 E(CDIH)=23.161 E(NCS )=0.000 E(NOE )=57.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2571.323 E(kin)=8825.698 temperature=500.399 | | Etotal =-11397.021 grad(E)=34.392 E(BOND)=2717.226 E(ANGL)=2378.679 | | E(DIHE)=1964.116 E(IMPR)=196.230 E(VDW )=552.750 E(ELEC)=-19294.525 | | E(HARM)=0.000 E(CDIH)=21.688 E(NCS )=0.000 E(NOE )=66.815 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.354 E(kin)=41.850 temperature=2.373 | | Etotal =49.889 grad(E)=0.185 E(BOND)=50.350 E(ANGL)=47.384 | | E(DIHE)=17.110 E(IMPR)=5.398 E(VDW )=39.512 E(ELEC)=55.469 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=5.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1910.167 E(kin)=8834.551 temperature=500.901 | | Etotal =-10744.718 grad(E)=35.160 E(BOND)=2813.525 E(ANGL)=2403.259 | | E(DIHE)=2021.685 E(IMPR)=199.182 E(VDW )=691.722 E(ELEC)=-18967.424 | | E(HARM)=0.000 E(CDIH)=21.346 E(NCS )=0.000 E(NOE )=71.987 | | 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 650 steps ----------------------- | E(kin)+E(total)=589.003 E(kin)=59.342 temperature=3.365 | | Etotal =585.965 grad(E)=0.696 E(BOND)=105.514 E(ANGL)=66.846 | | E(DIHE)=124.965 E(IMPR)=16.732 E(VDW )=134.882 E(ELEC)=418.387 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=12.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2742.547 E(kin)=8850.897 temperature=501.828 | | Etotal =-11593.444 grad(E)=34.435 E(BOND)=2703.627 E(ANGL)=2348.645 | | E(DIHE)=1939.176 E(IMPR)=192.424 E(VDW )=583.792 E(ELEC)=-19478.667 | | E(HARM)=0.000 E(CDIH)=30.689 E(NCS )=0.000 E(NOE )=86.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2660.600 E(kin)=8845.116 temperature=501.500 | | Etotal =-11505.716 grad(E)=34.329 E(BOND)=2712.511 E(ANGL)=2422.282 | | E(DIHE)=1940.120 E(IMPR)=201.854 E(VDW )=575.870 E(ELEC)=-19450.946 | | E(HARM)=0.000 E(CDIH)=25.735 E(NCS )=0.000 E(NOE )=66.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.612 E(kin)=30.584 temperature=1.734 | | Etotal =66.512 grad(E)=0.234 E(BOND)=47.905 E(ANGL)=38.230 | | E(DIHE)=4.471 E(IMPR)=8.825 E(VDW )=48.024 E(ELEC)=124.103 | | E(HARM)=0.000 E(CDIH)=7.613 E(NCS )=0.000 E(NOE )=10.016 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1963.769 E(kin)=8835.305 temperature=500.944 | | Etotal =-10799.075 grad(E)=35.100 E(BOND)=2806.310 E(ANGL)=2404.618 | | E(DIHE)=2015.859 E(IMPR)=199.373 E(VDW )=683.447 E(ELEC)=-19001.961 | | E(HARM)=0.000 E(CDIH)=21.659 E(NCS )=0.000 E(NOE )=71.621 | | 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 700 steps ----------------------- | E(kin)+E(total)=599.844 E(kin)=57.828 temperature=3.279 | | Etotal =597.960 grad(E)=0.707 E(BOND)=105.729 E(ANGL)=65.403 | | E(DIHE)=122.244 E(IMPR)=16.310 E(VDW )=133.972 E(ELEC)=423.262 | | E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=12.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2782.128 E(kin)=8781.636 temperature=497.901 | | Etotal =-11563.764 grad(E)=34.301 E(BOND)=2664.583 E(ANGL)=2424.898 | | E(DIHE)=1909.868 E(IMPR)=194.459 E(VDW )=547.532 E(ELEC)=-19387.968 | | E(HARM)=0.000 E(CDIH)=27.158 E(NCS )=0.000 E(NOE )=55.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2732.088 E(kin)=8821.421 temperature=500.157 | | Etotal =-11553.510 grad(E)=34.231 E(BOND)=2694.658 E(ANGL)=2394.181 | | E(DIHE)=1920.335 E(IMPR)=210.925 E(VDW )=561.350 E(ELEC)=-19425.577 | | E(HARM)=0.000 E(CDIH)=21.019 E(NCS )=0.000 E(NOE )=69.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.617 E(kin)=39.382 temperature=2.233 | | Etotal =48.976 grad(E)=0.142 E(BOND)=49.360 E(ANGL)=31.669 | | E(DIHE)=8.153 E(IMPR)=12.000 E(VDW )=22.884 E(ELEC)=46.491 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=10.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-2014.991 E(kin)=8834.380 temperature=500.891 | | Etotal =-10849.370 grad(E)=35.042 E(BOND)=2798.866 E(ANGL)=2403.922 | | E(DIHE)=2009.491 E(IMPR)=200.143 E(VDW )=675.307 E(ELEC)=-19030.202 | | E(HARM)=0.000 E(CDIH)=21.616 E(NCS )=0.000 E(NOE )=71.486 | | 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 750 steps ----------------------- | E(kin)+E(total)=610.428 E(kin)=56.891 temperature=3.226 | | Etotal =607.696 grad(E)=0.717 E(BOND)=106.638 E(ANGL)=63.766 | | E(DIHE)=120.497 E(IMPR)=16.315 E(VDW )=133.096 E(ELEC)=422.513 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=11.944 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2837.170 E(kin)=8828.039 temperature=500.532 | | Etotal =-11665.209 grad(E)=34.300 E(BOND)=2724.139 E(ANGL)=2346.274 | | E(DIHE)=1907.535 E(IMPR)=198.034 E(VDW )=511.920 E(ELEC)=-19448.283 | | E(HARM)=0.000 E(CDIH)=30.269 E(NCS )=0.000 E(NOE )=64.903 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2796.494 E(kin)=8827.168 temperature=500.483 | | Etotal =-11623.662 grad(E)=34.218 E(BOND)=2693.126 E(ANGL)=2383.643 | | E(DIHE)=1914.155 E(IMPR)=202.022 E(VDW )=555.457 E(ELEC)=-19456.785 | | E(HARM)=0.000 E(CDIH)=23.546 E(NCS )=0.000 E(NOE )=61.173 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.889 E(kin)=42.853 temperature=2.430 | | Etotal =49.808 grad(E)=0.176 E(BOND)=49.527 E(ANGL)=45.177 | | E(DIHE)=7.052 E(IMPR)=5.123 E(VDW )=15.988 E(ELEC)=51.211 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=6.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-2063.835 E(kin)=8833.929 temperature=500.866 | | Etotal =-10897.764 grad(E)=34.991 E(BOND)=2792.258 E(ANGL)=2402.654 | | E(DIHE)=2003.533 E(IMPR)=200.260 E(VDW )=667.816 E(ELEC)=-19056.863 | | E(HARM)=0.000 E(CDIH)=21.737 E(NCS )=0.000 E(NOE )=70.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=620.619 E(kin)=56.144 temperature=3.183 | | Etotal =617.654 grad(E)=0.724 E(BOND)=107.095 E(ANGL)=62.957 | | E(DIHE)=118.944 E(IMPR)=15.855 E(VDW )=132.155 E(ELEC)=422.121 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=11.948 | | 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 696601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2833.474 E(kin)=8795.041 temperature=498.661 | | Etotal =-11628.515 grad(E)=34.170 E(BOND)=2753.729 E(ANGL)=2366.784 | | E(DIHE)=1916.252 E(IMPR)=199.700 E(VDW )=464.123 E(ELEC)=-19393.359 | | E(HARM)=0.000 E(CDIH)=18.070 E(NCS )=0.000 E(NOE )=46.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2794.585 E(kin)=8816.777 temperature=499.893 | | Etotal =-11611.362 grad(E)=34.239 E(BOND)=2700.965 E(ANGL)=2378.946 | | E(DIHE)=1911.191 E(IMPR)=200.847 E(VDW )=517.182 E(ELEC)=-19409.762 | | E(HARM)=0.000 E(CDIH)=24.352 E(NCS )=0.000 E(NOE )=64.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.577 E(kin)=51.666 temperature=2.929 | | Etotal =59.548 grad(E)=0.305 E(BOND)=52.688 E(ANGL)=40.496 | | E(DIHE)=5.817 E(IMPR)=8.802 E(VDW )=21.692 E(ELEC)=41.679 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=11.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2106.820 E(kin)=8832.920 temperature=500.809 | | Etotal =-10939.740 grad(E)=34.947 E(BOND)=2786.887 E(ANGL)=2401.260 | | E(DIHE)=1998.101 E(IMPR)=200.295 E(VDW )=658.955 E(ELEC)=-19077.622 | | E(HARM)=0.000 E(CDIH)=21.891 E(NCS )=0.000 E(NOE )=70.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=626.222 E(kin)=56.036 temperature=3.177 | | Etotal =622.460 grad(E)=0.728 E(BOND)=106.861 E(ANGL)=62.113 | | E(DIHE)=117.429 E(IMPR)=15.530 E(VDW )=133.122 E(ELEC)=417.973 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=11.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2648.046 E(kin)=8850.891 temperature=501.828 | | Etotal =-11498.937 grad(E)=34.096 E(BOND)=2692.774 E(ANGL)=2349.219 | | E(DIHE)=1941.514 E(IMPR)=212.164 E(VDW )=441.705 E(ELEC)=-19209.325 | | E(HARM)=0.000 E(CDIH)=15.436 E(NCS )=0.000 E(NOE )=57.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2724.992 E(kin)=8796.574 temperature=498.748 | | Etotal =-11521.566 grad(E)=34.270 E(BOND)=2699.324 E(ANGL)=2388.272 | | E(DIHE)=1927.869 E(IMPR)=198.699 E(VDW )=490.695 E(ELEC)=-19306.111 | | E(HARM)=0.000 E(CDIH)=19.568 E(NCS )=0.000 E(NOE )=60.117 | | 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 50 steps ----------------------- | E(kin)+E(total)=80.340 E(kin)=43.329 temperature=2.457 | | Etotal =86.071 grad(E)=0.224 E(BOND)=52.411 E(ANGL)=51.019 | | E(DIHE)=5.399 E(IMPR)=5.512 E(VDW )=50.056 E(ELEC)=63.469 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=9.260 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-2141.163 E(kin)=8830.901 temperature=500.694 | | Etotal =-10972.064 grad(E)=34.909 E(BOND)=2782.023 E(ANGL)=2400.538 | | E(DIHE)=1994.199 E(IMPR)=200.206 E(VDW )=649.608 E(ELEC)=-19090.316 | | E(HARM)=0.000 E(CDIH)=21.762 E(NCS )=0.000 E(NOE )=69.917 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=625.121 E(kin)=56.028 temperature=3.177 | | Etotal =619.762 grad(E)=0.726 E(BOND)=106.489 E(ANGL)=61.621 | | E(DIHE)=115.256 E(IMPR)=15.153 E(VDW )=135.505 E(ELEC)=409.828 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=12.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2760.466 E(kin)=8935.730 temperature=506.638 | | Etotal =-11696.195 grad(E)=34.219 E(BOND)=2674.764 E(ANGL)=2405.490 | | E(DIHE)=1902.588 E(IMPR)=190.587 E(VDW )=361.707 E(ELEC)=-19305.558 | | E(HARM)=0.000 E(CDIH)=13.248 E(NCS )=0.000 E(NOE )=60.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2687.989 E(kin)=8836.231 temperature=500.996 | | Etotal =-11524.220 grad(E)=34.299 E(BOND)=2695.381 E(ANGL)=2381.345 | | E(DIHE)=1914.870 E(IMPR)=204.983 E(VDW )=404.067 E(ELEC)=-19222.116 | | E(HARM)=0.000 E(CDIH)=19.846 E(NCS )=0.000 E(NOE )=77.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.853 E(kin)=47.238 temperature=2.678 | | Etotal =61.507 grad(E)=0.242 E(BOND)=53.927 E(ANGL)=41.810 | | E(DIHE)=10.841 E(IMPR)=7.917 E(VDW )=29.976 E(ELEC)=56.953 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=9.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2169.943 E(kin)=8831.181 temperature=500.710 | | Etotal =-11001.125 grad(E)=34.877 E(BOND)=2777.463 E(ANGL)=2399.528 | | E(DIHE)=1990.024 E(IMPR)=200.457 E(VDW )=636.684 E(ELEC)=-19097.253 | | E(HARM)=0.000 E(CDIH)=21.661 E(NCS )=0.000 E(NOE )=70.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=620.617 E(kin)=55.613 temperature=3.153 | | Etotal =615.865 grad(E)=0.722 E(BOND)=106.162 E(ANGL)=60.891 | | E(DIHE)=113.599 E(IMPR)=14.898 E(VDW )=142.999 E(ELEC)=400.195 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=12.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2908.709 E(kin)=8868.757 temperature=502.841 | | Etotal =-11777.466 grad(E)=34.144 E(BOND)=2632.270 E(ANGL)=2331.859 | | E(DIHE)=1897.208 E(IMPR)=196.095 E(VDW )=472.627 E(ELEC)=-19407.519 | | E(HARM)=0.000 E(CDIH)=21.736 E(NCS )=0.000 E(NOE )=78.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2871.932 E(kin)=8834.769 temperature=500.913 | | Etotal =-11706.700 grad(E)=34.170 E(BOND)=2691.022 E(ANGL)=2378.580 | | E(DIHE)=1895.269 E(IMPR)=192.943 E(VDW )=464.674 E(ELEC)=-19411.391 | | E(HARM)=0.000 E(CDIH)=18.171 E(NCS )=0.000 E(NOE )=64.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.865 E(kin)=55.197 temperature=3.130 | | Etotal =74.511 grad(E)=0.271 E(BOND)=57.508 E(ANGL)=33.725 | | E(DIHE)=5.068 E(IMPR)=5.067 E(VDW )=31.883 E(ELEC)=83.004 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=8.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2205.042 E(kin)=8831.361 temperature=500.720 | | Etotal =-11036.403 grad(E)=34.841 E(BOND)=2773.141 E(ANGL)=2398.481 | | E(DIHE)=1985.286 E(IMPR)=200.082 E(VDW )=628.084 E(ELEC)=-19112.960 | | E(HARM)=0.000 E(CDIH)=21.487 E(NCS )=0.000 E(NOE )=69.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=624.099 E(kin)=55.598 temperature=3.152 | | Etotal =619.879 grad(E)=0.723 E(BOND)=105.958 E(ANGL)=60.000 | | E(DIHE)=112.637 E(IMPR)=14.657 E(VDW )=144.508 E(ELEC)=396.460 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=12.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2843.386 E(kin)=8771.863 temperature=497.347 | | Etotal =-11615.250 grad(E)=34.462 E(BOND)=2629.179 E(ANGL)=2393.411 | | E(DIHE)=1877.009 E(IMPR)=187.902 E(VDW )=387.060 E(ELEC)=-19184.924 | | E(HARM)=0.000 E(CDIH)=23.180 E(NCS )=0.000 E(NOE )=71.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2849.908 E(kin)=8809.410 temperature=499.476 | | Etotal =-11659.317 grad(E)=34.233 E(BOND)=2683.830 E(ANGL)=2373.728 | | E(DIHE)=1906.107 E(IMPR)=196.101 E(VDW )=458.771 E(ELEC)=-19372.200 | | E(HARM)=0.000 E(CDIH)=23.734 E(NCS )=0.000 E(NOE )=70.610 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.452 E(kin)=47.768 temperature=2.708 | | Etotal =51.544 grad(E)=0.190 E(BOND)=59.888 E(ANGL)=45.683 | | E(DIHE)=10.834 E(IMPR)=4.438 E(VDW )=35.105 E(ELEC)=68.643 | | E(HARM)=0.000 E(CDIH)=6.827 E(NCS )=0.000 E(NOE )=5.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2235.750 E(kin)=8830.316 temperature=500.661 | | Etotal =-11066.066 grad(E)=34.812 E(BOND)=2768.888 E(ANGL)=2397.302 | | E(DIHE)=1981.516 E(IMPR)=199.892 E(VDW )=620.021 E(ELEC)=-19125.304 | | E(HARM)=0.000 E(CDIH)=21.594 E(NCS )=0.000 E(NOE )=70.026 | | 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 1050 steps ----------------------- | E(kin)+E(total)=624.400 E(kin)=55.448 temperature=3.144 | | Etotal =619.416 grad(E)=0.719 E(BOND)=105.948 E(ANGL)=59.630 | | E(DIHE)=111.234 E(IMPR)=14.361 E(VDW )=145.763 E(ELEC)=391.111 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=11.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2956.557 E(kin)=8839.651 temperature=501.190 | | Etotal =-11796.208 grad(E)=34.115 E(BOND)=2597.439 E(ANGL)=2329.980 | | E(DIHE)=1884.819 E(IMPR)=192.482 E(VDW )=439.717 E(ELEC)=-19310.055 | | E(HARM)=0.000 E(CDIH)=15.710 E(NCS )=0.000 E(NOE )=53.700 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2904.551 E(kin)=8833.040 temperature=500.816 | | Etotal =-11737.591 grad(E)=34.250 E(BOND)=2686.207 E(ANGL)=2347.680 | | E(DIHE)=1886.407 E(IMPR)=194.513 E(VDW )=443.025 E(ELEC)=-19381.788 | | E(HARM)=0.000 E(CDIH)=21.057 E(NCS )=0.000 E(NOE )=65.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.397 E(kin)=40.758 temperature=2.311 | | Etotal =51.276 grad(E)=0.195 E(BOND)=54.808 E(ANGL)=30.209 | | E(DIHE)=11.530 E(IMPR)=5.384 E(VDW )=36.803 E(ELEC)=80.786 | | E(HARM)=0.000 E(CDIH)=8.616 E(NCS )=0.000 E(NOE )=11.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2266.150 E(kin)=8830.439 temperature=500.668 | | Etotal =-11096.590 grad(E)=34.787 E(BOND)=2765.130 E(ANGL)=2395.047 | | E(DIHE)=1977.192 E(IMPR)=199.648 E(VDW )=611.976 E(ELEC)=-19136.963 | | E(HARM)=0.000 E(CDIH)=21.569 E(NCS )=0.000 E(NOE )=69.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=625.799 E(kin)=54.868 temperature=3.111 | | Etotal =621.226 grad(E)=0.713 E(BOND)=105.584 E(ANGL)=59.518 | | E(DIHE)=110.495 E(IMPR)=14.123 E(VDW )=147.316 E(ELEC)=386.220 | | E(HARM)=0.000 E(CDIH)=5.824 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 | ------------------------------------------------------------------------------- NBONDS: found 717203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2867.527 E(kin)=8668.439 temperature=491.483 | | Etotal =-11535.966 grad(E)=34.697 E(BOND)=2657.563 E(ANGL)=2376.096 | | E(DIHE)=1894.617 E(IMPR)=195.095 E(VDW )=461.106 E(ELEC)=-19219.355 | | E(HARM)=0.000 E(CDIH)=21.793 E(NCS )=0.000 E(NOE )=77.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3008.924 E(kin)=8804.797 temperature=499.214 | | Etotal =-11813.721 grad(E)=34.144 E(BOND)=2684.838 E(ANGL)=2332.794 | | E(DIHE)=1884.852 E(IMPR)=191.658 E(VDW )=418.482 E(ELEC)=-19411.857 | | E(HARM)=0.000 E(CDIH)=19.289 E(NCS )=0.000 E(NOE )=66.221 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.978 E(kin)=62.715 temperature=3.556 | | Etotal =93.237 grad(E)=0.244 E(BOND)=51.060 E(ANGL)=37.603 | | E(DIHE)=8.814 E(IMPR)=3.457 E(VDW )=28.447 E(ELEC)=86.778 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=9.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2298.445 E(kin)=8829.325 temperature=500.605 | | Etotal =-11127.769 grad(E)=34.759 E(BOND)=2761.639 E(ANGL)=2392.340 | | E(DIHE)=1973.178 E(IMPR)=199.300 E(VDW )=603.563 E(ELEC)=-19148.915 | | E(HARM)=0.000 E(CDIH)=21.470 E(NCS )=0.000 E(NOE )=69.655 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=630.599 E(kin)=55.480 temperature=3.146 | | Etotal =625.227 grad(E)=0.711 E(BOND)=105.094 E(ANGL)=60.092 | | E(DIHE)=109.710 E(IMPR)=13.927 E(VDW )=149.501 E(ELEC)=382.296 | | E(HARM)=0.000 E(CDIH)=5.787 E(NCS )=0.000 E(NOE )=11.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2778.741 E(kin)=8872.722 temperature=503.065 | | Etotal =-11651.463 grad(E)=34.443 E(BOND)=2694.604 E(ANGL)=2380.894 | | E(DIHE)=1886.279 E(IMPR)=195.816 E(VDW )=394.964 E(ELEC)=-19291.356 | | E(HARM)=0.000 E(CDIH)=22.996 E(NCS )=0.000 E(NOE )=64.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2811.442 E(kin)=8812.108 temperature=499.629 | | Etotal =-11623.550 grad(E)=34.332 E(BOND)=2704.573 E(ANGL)=2385.382 | | E(DIHE)=1893.421 E(IMPR)=199.999 E(VDW )=417.093 E(ELEC)=-19312.330 | | E(HARM)=0.000 E(CDIH)=21.687 E(NCS )=0.000 E(NOE )=66.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.632 E(kin)=51.167 temperature=2.901 | | Etotal =55.580 grad(E)=0.201 E(BOND)=53.147 E(ANGL)=51.422 | | E(DIHE)=7.819 E(IMPR)=5.112 E(VDW )=45.429 E(ELEC)=66.371 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=7.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2319.820 E(kin)=8828.607 temperature=500.564 | | Etotal =-11148.427 grad(E)=34.741 E(BOND)=2759.261 E(ANGL)=2392.050 | | E(DIHE)=1969.854 E(IMPR)=199.329 E(VDW )=595.794 E(ELEC)=-19155.724 | | E(HARM)=0.000 E(CDIH)=21.479 E(NCS )=0.000 E(NOE )=69.529 | | 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 1200 steps ----------------------- | E(kin)+E(total)=625.810 E(kin)=55.413 temperature=3.142 | | Etotal =620.132 grad(E)=0.703 E(BOND)=104.078 E(ANGL)=59.772 | | E(DIHE)=108.588 E(IMPR)=13.674 E(VDW )=151.307 E(ELEC)=375.913 | | E(HARM)=0.000 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=11.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2805.523 E(kin)=8780.599 temperature=497.842 | | Etotal =-11586.122 grad(E)=34.560 E(BOND)=2778.093 E(ANGL)=2401.923 | | E(DIHE)=1919.157 E(IMPR)=180.808 E(VDW )=434.284 E(ELEC)=-19389.465 | | E(HARM)=0.000 E(CDIH)=17.226 E(NCS )=0.000 E(NOE )=71.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2857.735 E(kin)=8820.592 temperature=500.110 | | Etotal =-11678.327 grad(E)=34.308 E(BOND)=2704.866 E(ANGL)=2369.546 | | E(DIHE)=1900.120 E(IMPR)=192.391 E(VDW )=407.762 E(ELEC)=-19341.976 | | E(HARM)=0.000 E(CDIH)=21.402 E(NCS )=0.000 E(NOE )=67.562 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.669 E(kin)=52.468 temperature=2.975 | | Etotal =55.142 grad(E)=0.185 E(BOND)=54.419 E(ANGL)=31.669 | | E(DIHE)=11.764 E(IMPR)=6.980 E(VDW )=32.076 E(ELEC)=57.137 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=7.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2341.336 E(kin)=8828.287 temperature=500.546 | | Etotal =-11169.623 grad(E)=34.724 E(BOND)=2757.085 E(ANGL)=2391.150 | | E(DIHE)=1967.065 E(IMPR)=199.052 E(VDW )=588.272 E(ELEC)=-19163.174 | | E(HARM)=0.000 E(CDIH)=21.476 E(NCS )=0.000 E(NOE )=69.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=622.193 E(kin)=55.321 temperature=3.137 | | Etotal =616.511 grad(E)=0.695 E(BOND)=103.107 E(ANGL)=59.071 | | E(DIHE)=107.293 E(IMPR)=13.539 E(VDW )=152.895 E(ELEC)=370.298 | | E(HARM)=0.000 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=11.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2862.170 E(kin)=8855.688 temperature=502.100 | | Etotal =-11717.859 grad(E)=34.114 E(BOND)=2693.882 E(ANGL)=2291.766 | | E(DIHE)=1887.295 E(IMPR)=209.096 E(VDW )=404.970 E(ELEC)=-19282.079 | | E(HARM)=0.000 E(CDIH)=16.548 E(NCS )=0.000 E(NOE )=60.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2864.890 E(kin)=8826.758 temperature=500.459 | | Etotal =-11691.648 grad(E)=34.239 E(BOND)=2698.871 E(ANGL)=2357.337 | | E(DIHE)=1888.973 E(IMPR)=197.956 E(VDW )=431.310 E(ELEC)=-19347.222 | | E(HARM)=0.000 E(CDIH)=19.389 E(NCS )=0.000 E(NOE )=61.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.127 E(kin)=47.796 temperature=2.710 | | Etotal =46.669 grad(E)=0.213 E(BOND)=60.535 E(ANGL)=45.370 | | E(DIHE)=9.041 E(IMPR)=7.122 E(VDW )=33.184 E(ELEC)=81.561 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=7.001 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2361.473 E(kin)=8828.228 temperature=500.543 | | Etotal =-11189.701 grad(E)=34.705 E(BOND)=2754.846 E(ANGL)=2389.849 | | E(DIHE)=1964.062 E(IMPR)=199.010 E(VDW )=582.235 E(ELEC)=-19170.253 | | E(HARM)=0.000 E(CDIH)=21.396 E(NCS )=0.000 E(NOE )=69.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=618.384 E(kin)=55.051 temperature=3.121 | | Etotal =612.886 grad(E)=0.689 E(BOND)=102.413 E(ANGL)=58.963 | | E(DIHE)=106.291 E(IMPR)=13.351 E(VDW )=153.072 E(ELEC)=365.179 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=11.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2806.426 E(kin)=8778.805 temperature=497.740 | | Etotal =-11585.231 grad(E)=34.319 E(BOND)=2787.915 E(ANGL)=2369.473 | | E(DIHE)=1895.586 E(IMPR)=191.938 E(VDW )=326.773 E(ELEC)=-19228.326 | | E(HARM)=0.000 E(CDIH)=13.798 E(NCS )=0.000 E(NOE )=57.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2813.430 E(kin)=8810.406 temperature=499.532 | | Etotal =-11623.837 grad(E)=34.320 E(BOND)=2700.230 E(ANGL)=2363.215 | | E(DIHE)=1899.952 E(IMPR)=198.439 E(VDW )=384.597 E(ELEC)=-19260.356 | | E(HARM)=0.000 E(CDIH)=20.615 E(NCS )=0.000 E(NOE )=69.472 | | 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)=29.427 E(kin)=64.438 temperature=3.653 | | Etotal =64.586 grad(E)=0.313 E(BOND)=52.344 E(ANGL)=40.048 | | E(DIHE)=15.050 E(IMPR)=5.521 E(VDW )=41.731 E(ELEC)=65.822 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=9.655 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2378.212 E(kin)=8827.568 temperature=500.505 | | Etotal =-11205.780 grad(E)=34.691 E(BOND)=2752.823 E(ANGL)=2388.863 | | E(DIHE)=1961.687 E(IMPR)=198.989 E(VDW )=574.916 E(ELEC)=-19173.590 | | E(HARM)=0.000 E(CDIH)=21.367 E(NCS )=0.000 E(NOE )=69.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=612.824 E(kin)=55.529 temperature=3.148 | | Etotal =607.119 grad(E)=0.683 E(BOND)=101.527 E(ANGL)=58.588 | | E(DIHE)=105.044 E(IMPR)=13.145 E(VDW )=154.987 E(ELEC)=358.980 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=11.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2874.648 E(kin)=8809.964 temperature=499.507 | | Etotal =-11684.612 grad(E)=33.863 E(BOND)=2676.541 E(ANGL)=2281.815 | | E(DIHE)=1882.631 E(IMPR)=194.454 E(VDW )=434.364 E(ELEC)=-19244.635 | | E(HARM)=0.000 E(CDIH)=20.657 E(NCS )=0.000 E(NOE )=69.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2818.687 E(kin)=8826.868 temperature=500.466 | | Etotal =-11645.555 grad(E)=34.317 E(BOND)=2696.692 E(ANGL)=2341.418 | | E(DIHE)=1886.040 E(IMPR)=187.401 E(VDW )=359.904 E(ELEC)=-19205.226 | | E(HARM)=0.000 E(CDIH)=20.610 E(NCS )=0.000 E(NOE )=67.606 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.990 E(kin)=64.988 temperature=3.685 | | Etotal =72.898 grad(E)=0.343 E(BOND)=42.964 E(ANGL)=53.926 | | E(DIHE)=12.180 E(IMPR)=4.932 E(VDW )=50.544 E(ELEC)=68.150 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=3.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2393.943 E(kin)=8827.543 temperature=500.504 | | Etotal =-11221.486 grad(E)=34.678 E(BOND)=2750.819 E(ANGL)=2387.168 | | E(DIHE)=1958.985 E(IMPR)=198.575 E(VDW )=567.237 E(ELEC)=-19174.720 | | E(HARM)=0.000 E(CDIH)=21.340 E(NCS )=0.000 E(NOE )=69.110 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=607.347 E(kin)=55.895 temperature=3.169 | | Etotal =601.896 grad(E)=0.677 E(BOND)=100.569 E(ANGL)=59.087 | | E(DIHE)=104.128 E(IMPR)=13.119 E(VDW )=157.628 E(ELEC)=352.795 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=11.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2863.327 E(kin)=8737.550 temperature=495.401 | | Etotal =-11600.877 grad(E)=34.303 E(BOND)=2738.245 E(ANGL)=2279.486 | | E(DIHE)=1872.685 E(IMPR)=199.643 E(VDW )=341.686 E(ELEC)=-19117.228 | | E(HARM)=0.000 E(CDIH)=19.625 E(NCS )=0.000 E(NOE )=64.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2863.285 E(kin)=8815.676 temperature=499.831 | | Etotal =-11678.961 grad(E)=34.218 E(BOND)=2687.849 E(ANGL)=2326.597 | | E(DIHE)=1870.943 E(IMPR)=196.627 E(VDW )=343.437 E(ELEC)=-19195.310 | | E(HARM)=0.000 E(CDIH)=17.382 E(NCS )=0.000 E(NOE )=73.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.028 E(kin)=52.477 temperature=2.975 | | Etotal =50.928 grad(E)=0.198 E(BOND)=52.238 E(ANGL)=35.747 | | E(DIHE)=8.400 E(IMPR)=4.724 E(VDW )=64.449 E(ELEC)=67.274 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=9.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2410.128 E(kin)=8827.134 temperature=500.481 | | Etotal =-11237.261 grad(E)=34.662 E(BOND)=2748.647 E(ANGL)=2385.080 | | E(DIHE)=1955.949 E(IMPR)=198.508 E(VDW )=559.519 E(ELEC)=-19175.430 | | E(HARM)=0.000 E(CDIH)=21.203 E(NCS )=0.000 E(NOE )=69.262 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=602.902 E(kin)=55.823 temperature=3.165 | | Etotal =597.364 grad(E)=0.671 E(BOND)=99.957 E(ANGL)=59.474 | | E(DIHE)=103.582 E(IMPR)=12.925 E(VDW )=160.625 E(ELEC)=346.904 | | E(HARM)=0.000 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=11.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2861.194 E(kin)=8800.951 temperature=498.996 | | Etotal =-11662.145 grad(E)=34.336 E(BOND)=2692.201 E(ANGL)=2334.855 | | E(DIHE)=1885.166 E(IMPR)=189.987 E(VDW )=259.979 E(ELEC)=-19117.452 | | E(HARM)=0.000 E(CDIH)=17.089 E(NCS )=0.000 E(NOE )=76.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2808.136 E(kin)=8820.841 temperature=500.124 | | Etotal =-11628.977 grad(E)=34.309 E(BOND)=2698.731 E(ANGL)=2328.009 | | E(DIHE)=1889.026 E(IMPR)=189.996 E(VDW )=306.897 E(ELEC)=-19126.093 | | E(HARM)=0.000 E(CDIH)=22.281 E(NCS )=0.000 E(NOE )=62.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.615 E(kin)=65.801 temperature=3.731 | | Etotal =75.728 grad(E)=0.421 E(BOND)=47.615 E(ANGL)=41.384 | | E(DIHE)=16.037 E(IMPR)=9.287 E(VDW )=24.506 E(ELEC)=61.305 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=5.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2423.395 E(kin)=8826.924 temperature=500.469 | | Etotal =-11250.318 grad(E)=34.650 E(BOND)=2746.983 E(ANGL)=2383.177 | | E(DIHE)=1953.719 E(IMPR)=198.224 E(VDW )=551.099 E(ELEC)=-19173.785 | | E(HARM)=0.000 E(CDIH)=21.239 E(NCS )=0.000 E(NOE )=69.026 | | 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 1500 steps ----------------------- | E(kin)+E(total)=597.096 E(kin)=56.195 temperature=3.186 | | Etotal =591.680 grad(E)=0.668 E(BOND)=99.067 E(ANGL)=59.844 | | E(DIHE)=102.589 E(IMPR)=12.911 E(VDW )=164.368 E(ELEC)=341.372 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=11.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2770.170 E(kin)=8683.412 temperature=492.332 | | Etotal =-11453.582 grad(E)=35.029 E(BOND)=2812.424 E(ANGL)=2483.355 | | E(DIHE)=1878.559 E(IMPR)=193.532 E(VDW )=402.654 E(ELEC)=-19306.875 | | E(HARM)=0.000 E(CDIH)=22.368 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2821.569 E(kin)=8806.129 temperature=499.290 | | Etotal =-11627.698 grad(E)=34.344 E(BOND)=2705.696 E(ANGL)=2356.372 | | E(DIHE)=1860.871 E(IMPR)=195.901 E(VDW )=356.194 E(ELEC)=-19203.030 | | E(HARM)=0.000 E(CDIH)=22.572 E(NCS )=0.000 E(NOE )=77.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.710 E(kin)=44.040 temperature=2.497 | | Etotal =48.482 grad(E)=0.178 E(BOND)=44.020 E(ANGL)=48.388 | | E(DIHE)=18.480 E(IMPR)=5.345 E(VDW )=55.742 E(ELEC)=82.658 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=10.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2436.239 E(kin)=8826.253 temperature=500.431 | | Etotal =-11262.492 grad(E)=34.640 E(BOND)=2745.652 E(ANGL)=2382.313 | | E(DIHE)=1950.724 E(IMPR)=198.149 E(VDW )=544.811 E(ELEC)=-19174.728 | | E(HARM)=0.000 E(CDIH)=21.282 E(NCS )=0.000 E(NOE )=69.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=591.592 E(kin)=55.965 temperature=3.173 | | Etotal =585.929 grad(E)=0.660 E(BOND)=98.048 E(ANGL)=59.697 | | E(DIHE)=102.299 E(IMPR)=12.744 E(VDW )=165.624 E(ELEC)=336.189 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=11.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2747.870 E(kin)=8857.778 temperature=502.218 | | Etotal =-11605.647 grad(E)=34.609 E(BOND)=2707.110 E(ANGL)=2376.852 | | E(DIHE)=1849.173 E(IMPR)=177.770 E(VDW )=307.945 E(ELEC)=-19138.338 | | E(HARM)=0.000 E(CDIH)=35.922 E(NCS )=0.000 E(NOE )=77.919 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2755.651 E(kin)=8820.174 temperature=500.086 | | Etotal =-11575.825 grad(E)=34.420 E(BOND)=2714.563 E(ANGL)=2359.993 | | E(DIHE)=1871.959 E(IMPR)=185.283 E(VDW )=401.216 E(ELEC)=-19208.400 | | E(HARM)=0.000 E(CDIH)=23.376 E(NCS )=0.000 E(NOE )=76.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.239 E(kin)=69.456 temperature=3.938 | | Etotal =74.961 grad(E)=0.453 E(BOND)=50.909 E(ANGL)=44.439 | | E(DIHE)=8.024 E(IMPR)=4.583 E(VDW )=58.186 E(ELEC)=58.355 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=5.453 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2446.221 E(kin)=8826.063 temperature=500.420 | | Etotal =-11272.284 grad(E)=34.633 E(BOND)=2744.680 E(ANGL)=2381.615 | | E(DIHE)=1948.262 E(IMPR)=197.747 E(VDW )=540.324 E(ELEC)=-19175.781 | | E(HARM)=0.000 E(CDIH)=21.348 E(NCS )=0.000 E(NOE )=69.521 | | 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 1600 steps ----------------------- | E(kin)+E(total)=584.947 E(kin)=56.445 temperature=3.200 | | Etotal =579.424 grad(E)=0.655 E(BOND)=97.073 E(ANGL)=59.407 | | E(DIHE)=101.626 E(IMPR)=12.768 E(VDW )=165.240 E(ELEC)=331.107 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=11.111 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 712871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2693.076 E(kin)=8748.631 temperature=496.030 | | Etotal =-11441.707 grad(E)=34.444 E(BOND)=2726.801 E(ANGL)=2378.726 | | E(DIHE)=1869.101 E(IMPR)=184.024 E(VDW )=304.603 E(ELEC)=-18998.038 | | E(HARM)=0.000 E(CDIH)=18.651 E(NCS )=0.000 E(NOE )=74.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2758.413 E(kin)=8808.694 temperature=499.435 | | Etotal =-11567.107 grad(E)=34.442 E(BOND)=2706.503 E(ANGL)=2360.685 | | E(DIHE)=1858.475 E(IMPR)=186.343 E(VDW )=362.386 E(ELEC)=-19135.028 | | E(HARM)=0.000 E(CDIH)=23.075 E(NCS )=0.000 E(NOE )=70.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.327 E(kin)=59.421 temperature=3.369 | | Etotal =70.708 grad(E)=0.358 E(BOND)=49.272 E(ANGL)=44.736 | | E(DIHE)=5.570 E(IMPR)=5.500 E(VDW )=38.907 E(ELEC)=77.658 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=8.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2455.681 E(kin)=8825.537 temperature=500.390 | | Etotal =-11281.218 grad(E)=34.627 E(BOND)=2743.523 E(ANGL)=2380.981 | | E(DIHE)=1945.541 E(IMPR)=197.401 E(VDW )=534.932 E(ELEC)=-19174.546 | | E(HARM)=0.000 E(CDIH)=21.400 E(NCS )=0.000 E(NOE )=69.549 | | 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 1650 steps ----------------------- | E(kin)+E(total)=578.521 E(kin)=56.616 temperature=3.210 | | Etotal =572.944 grad(E)=0.649 E(BOND)=96.198 E(ANGL)=59.125 | | E(DIHE)=101.256 E(IMPR)=12.760 E(VDW )=165.690 E(ELEC)=326.406 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=11.054 | | 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 710866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2510.117 E(kin)=8827.433 temperature=500.498 | | Etotal =-11337.550 grad(E)=34.583 E(BOND)=2719.105 E(ANGL)=2406.861 | | E(DIHE)=1863.352 E(IMPR)=216.576 E(VDW )=312.216 E(ELEC)=-18947.879 | | E(HARM)=0.000 E(CDIH)=18.551 E(NCS )=0.000 E(NOE )=73.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2572.511 E(kin)=8798.329 temperature=498.847 | | Etotal =-11370.839 grad(E)=34.705 E(BOND)=2727.862 E(ANGL)=2402.836 | | E(DIHE)=1877.024 E(IMPR)=204.884 E(VDW )=336.352 E(ELEC)=-19007.701 | | E(HARM)=0.000 E(CDIH)=20.352 E(NCS )=0.000 E(NOE )=67.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.002 E(kin)=40.361 temperature=2.288 | | Etotal =63.809 grad(E)=0.242 E(BOND)=38.402 E(ANGL)=46.590 | | E(DIHE)=9.170 E(IMPR)=7.107 E(VDW )=34.734 E(ELEC)=49.412 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=5.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2459.117 E(kin)=8824.736 temperature=500.345 | | Etotal =-11283.854 grad(E)=34.630 E(BOND)=2743.063 E(ANGL)=2381.624 | | E(DIHE)=1943.526 E(IMPR)=197.621 E(VDW )=529.091 E(ELEC)=-19169.639 | | E(HARM)=0.000 E(CDIH)=21.369 E(NCS )=0.000 E(NOE )=69.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=570.384 E(kin)=56.393 temperature=3.197 | | Etotal =564.764 grad(E)=0.641 E(BOND)=95.038 E(ANGL)=58.910 | | E(DIHE)=100.438 E(IMPR)=12.693 E(VDW )=166.754 E(ELEC)=322.915 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=10.935 | | 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 709418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2606.663 E(kin)=8717.872 temperature=494.286 | | Etotal =-11324.535 grad(E)=34.808 E(BOND)=2739.703 E(ANGL)=2381.016 | | E(DIHE)=1881.077 E(IMPR)=190.031 E(VDW )=348.322 E(ELEC)=-18938.737 | | E(HARM)=0.000 E(CDIH)=13.904 E(NCS )=0.000 E(NOE )=60.150 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2540.108 E(kin)=8827.806 temperature=500.519 | | Etotal =-11367.914 grad(E)=34.779 E(BOND)=2737.472 E(ANGL)=2377.074 | | E(DIHE)=1879.107 E(IMPR)=202.874 E(VDW )=368.339 E(ELEC)=-19018.868 | | E(HARM)=0.000 E(CDIH)=19.443 E(NCS )=0.000 E(NOE )=66.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.117 E(kin)=43.565 temperature=2.470 | | Etotal =62.823 grad(E)=0.131 E(BOND)=28.193 E(ANGL)=38.319 | | E(DIHE)=8.521 E(IMPR)=8.018 E(VDW )=36.753 E(ELEC)=41.172 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=6.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2461.431 E(kin)=8824.824 temperature=500.350 | | Etotal =-11286.255 grad(E)=34.634 E(BOND)=2742.903 E(ANGL)=2381.494 | | E(DIHE)=1941.686 E(IMPR)=197.771 E(VDW )=524.498 E(ELEC)=-19165.331 | | E(HARM)=0.000 E(CDIH)=21.314 E(NCS )=0.000 E(NOE )=69.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=562.398 E(kin)=56.069 temperature=3.179 | | Etotal =556.915 grad(E)=0.633 E(BOND)=93.797 E(ANGL)=58.427 | | E(DIHE)=99.583 E(IMPR)=12.614 E(VDW )=166.638 E(ELEC)=319.334 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=10.836 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 706930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2501.703 E(kin)=8834.996 temperature=500.926 | | Etotal =-11336.699 grad(E)=35.139 E(BOND)=2755.074 E(ANGL)=2439.400 | | E(DIHE)=1840.282 E(IMPR)=198.807 E(VDW )=336.262 E(ELEC)=-18992.506 | | E(HARM)=0.000 E(CDIH)=17.497 E(NCS )=0.000 E(NOE )=68.486 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2486.006 E(kin)=8809.542 temperature=499.483 | | Etotal =-11295.548 grad(E)=34.917 E(BOND)=2750.369 E(ANGL)=2387.417 | | E(DIHE)=1872.950 E(IMPR)=193.978 E(VDW )=347.838 E(ELEC)=-18934.628 | | E(HARM)=0.000 E(CDIH)=20.714 E(NCS )=0.000 E(NOE )=65.814 | | 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)=32.484 E(kin)=46.014 temperature=2.609 | | Etotal =40.280 grad(E)=0.189 E(BOND)=41.691 E(ANGL)=26.545 | | E(DIHE)=16.646 E(IMPR)=8.273 E(VDW )=18.832 E(ELEC)=44.415 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=6.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2462.114 E(kin)=8824.400 temperature=500.326 | | Etotal =-11286.513 grad(E)=34.642 E(BOND)=2743.110 E(ANGL)=2381.658 | | E(DIHE)=1939.776 E(IMPR)=197.666 E(VDW )=519.591 E(ELEC)=-19158.922 | | E(HARM)=0.000 E(CDIH)=21.297 E(NCS )=0.000 E(NOE )=69.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=554.573 E(kin)=55.871 temperature=3.168 | | Etotal =549.169 grad(E)=0.626 E(BOND)=92.753 E(ANGL)=57.788 | | E(DIHE)=98.877 E(IMPR)=12.529 E(VDW )=166.882 E(ELEC)=317.228 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=10.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2550.750 E(kin)=8752.497 temperature=496.249 | | Etotal =-11303.247 grad(E)=35.337 E(BOND)=2717.672 E(ANGL)=2383.198 | | E(DIHE)=1877.696 E(IMPR)=194.274 E(VDW )=292.256 E(ELEC)=-18880.740 | | E(HARM)=0.000 E(CDIH)=23.951 E(NCS )=0.000 E(NOE )=88.446 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2585.235 E(kin)=8823.069 temperature=500.250 | | Etotal =-11408.304 grad(E)=34.881 E(BOND)=2744.644 E(ANGL)=2375.633 | | E(DIHE)=1869.370 E(IMPR)=194.432 E(VDW )=310.013 E(ELEC)=-18994.658 | | E(HARM)=0.000 E(CDIH)=22.334 E(NCS )=0.000 E(NOE )=69.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.833 E(kin)=43.188 temperature=2.449 | | Etotal =44.244 grad(E)=0.208 E(BOND)=32.708 E(ANGL)=31.655 | | E(DIHE)=14.100 E(IMPR)=5.906 E(VDW )=18.250 E(ELEC)=36.469 | | E(HARM)=0.000 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=11.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2465.441 E(kin)=8824.364 temperature=500.324 | | Etotal =-11289.805 grad(E)=34.648 E(BOND)=2743.152 E(ANGL)=2381.495 | | E(DIHE)=1937.873 E(IMPR)=197.579 E(VDW )=513.927 E(ELEC)=-19154.483 | | E(HARM)=0.000 E(CDIH)=21.325 E(NCS )=0.000 E(NOE )=69.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=547.413 E(kin)=55.567 temperature=3.151 | | Etotal =542.106 grad(E)=0.620 E(BOND)=91.650 E(ANGL)=57.247 | | E(DIHE)=98.225 E(IMPR)=12.408 E(VDW )=168.110 E(ELEC)=314.101 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=10.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2366.591 E(kin)=8839.653 temperature=501.190 | | Etotal =-11206.244 grad(E)=35.224 E(BOND)=2701.368 E(ANGL)=2435.338 | | E(DIHE)=1869.497 E(IMPR)=192.651 E(VDW )=294.691 E(ELEC)=-18796.587 | | E(HARM)=0.000 E(CDIH)=23.129 E(NCS )=0.000 E(NOE )=73.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2485.250 E(kin)=8798.066 temperature=498.833 | | Etotal =-11283.316 grad(E)=35.016 E(BOND)=2757.041 E(ANGL)=2361.071 | | E(DIHE)=1879.980 E(IMPR)=190.339 E(VDW )=298.668 E(ELEC)=-18862.138 | | E(HARM)=0.000 E(CDIH)=19.148 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.826 E(kin)=54.092 temperature=3.067 | | Etotal =82.482 grad(E)=0.376 E(BOND)=43.534 E(ANGL)=45.313 | | E(DIHE)=6.720 E(IMPR)=2.948 E(VDW )=24.894 E(ELEC)=50.134 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=6.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2465.963 E(kin)=8823.672 temperature=500.284 | | Etotal =-11289.634 grad(E)=34.658 E(BOND)=2743.517 E(ANGL)=2380.958 | | E(DIHE)=1936.350 E(IMPR)=197.388 E(VDW )=508.262 E(ELEC)=-19146.790 | | E(HARM)=0.000 E(CDIH)=21.268 E(NCS )=0.000 E(NOE )=69.412 | | E(COUP)=0.000 E(CARB)=0.000 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)=540.245 E(kin)=55.688 temperature=3.157 | | Etotal =535.093 grad(E)=0.618 E(BOND)=90.738 E(ANGL)=57.059 | | E(DIHE)=97.372 E(IMPR)=12.307 E(VDW )=169.472 E(ELEC)=313.559 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=10.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2503.049 E(kin)=8751.055 temperature=496.167 | | Etotal =-11254.104 grad(E)=35.233 E(BOND)=2764.566 E(ANGL)=2410.769 | | E(DIHE)=1849.269 E(IMPR)=205.499 E(VDW )=324.093 E(ELEC)=-18889.243 | | E(HARM)=0.000 E(CDIH)=14.081 E(NCS )=0.000 E(NOE )=66.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2547.937 E(kin)=8833.217 temperature=500.826 | | Etotal =-11381.154 grad(E)=34.868 E(BOND)=2745.884 E(ANGL)=2353.560 | | E(DIHE)=1868.969 E(IMPR)=200.504 E(VDW )=280.702 E(ELEC)=-18915.181 | | E(HARM)=0.000 E(CDIH)=17.807 E(NCS )=0.000 E(NOE )=66.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.276 E(kin)=69.686 temperature=3.951 | | Etotal =84.574 grad(E)=0.304 E(BOND)=39.605 E(ANGL)=42.467 | | E(DIHE)=6.385 E(IMPR)=5.685 E(VDW )=34.831 E(ELEC)=43.407 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=4.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2468.065 E(kin)=8823.916 temperature=500.298 | | Etotal =-11291.981 grad(E)=34.663 E(BOND)=2743.578 E(ANGL)=2380.255 | | E(DIHE)=1934.622 E(IMPR)=197.468 E(VDW )=502.427 E(ELEC)=-19140.851 | | E(HARM)=0.000 E(CDIH)=21.179 E(NCS )=0.000 E(NOE )=69.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=533.590 E(kin)=56.111 temperature=3.181 | | Etotal =528.560 grad(E)=0.613 E(BOND)=89.792 E(ANGL)=56.897 | | E(DIHE)=96.709 E(IMPR)=12.192 E(VDW )=171.199 E(ELEC)=311.747 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=10.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2424.736 E(kin)=8881.507 temperature=503.563 | | Etotal =-11306.243 grad(E)=35.282 E(BOND)=2799.654 E(ANGL)=2402.606 | | E(DIHE)=1861.354 E(IMPR)=195.098 E(VDW )=216.488 E(ELEC)=-18864.563 | | E(HARM)=0.000 E(CDIH)=20.319 E(NCS )=0.000 E(NOE )=62.802 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2445.701 E(kin)=8813.482 temperature=499.707 | | Etotal =-11259.183 grad(E)=35.023 E(BOND)=2761.591 E(ANGL)=2384.663 | | E(DIHE)=1858.658 E(IMPR)=197.845 E(VDW )=281.845 E(ELEC)=-18831.754 | | E(HARM)=0.000 E(CDIH)=19.669 E(NCS )=0.000 E(NOE )=68.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.034 E(kin)=47.031 temperature=2.667 | | Etotal =57.548 grad(E)=0.273 E(BOND)=33.220 E(ANGL)=40.178 | | E(DIHE)=10.308 E(IMPR)=4.179 E(VDW )=22.804 E(ELEC)=29.093 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=5.523 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2467.505 E(kin)=8823.656 temperature=500.283 | | Etotal =-11291.161 grad(E)=34.672 E(BOND)=2744.028 E(ANGL)=2380.366 | | E(DIHE)=1932.723 E(IMPR)=197.477 E(VDW )=496.913 E(ELEC)=-19133.123 | | E(HARM)=0.000 E(CDIH)=21.142 E(NCS )=0.000 E(NOE )=69.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=526.928 E(kin)=55.925 temperature=3.171 | | Etotal =522.016 grad(E)=0.609 E(BOND)=88.863 E(ANGL)=56.543 | | E(DIHE)=96.240 E(IMPR)=12.057 E(VDW )=172.556 E(ELEC)=311.620 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=10.496 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5917 SELRPN: 0 atoms have been selected out of 5917 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 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: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 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: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 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: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 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: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 119 atoms have been selected out of 5917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : 0.03917 -0.02946 -0.00007 ang. mom. [amu A/ps] : 382279.08916 -89584.74565 153366.99621 kin. ener. [Kcal/mol] : 0.84932 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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 15005 exclusions, 5050 interactions(1-4) and 9955 GB exclusions NBONDS: found 697574 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)=-1315.477 E(kin)=8663.058 temperature=491.178 | | Etotal =-9978.535 grad(E)=34.786 E(BOND)=2747.195 E(ANGL)=2463.831 | | E(DIHE)=3102.257 E(IMPR)=273.137 E(VDW )=216.488 E(ELEC)=-18864.563 | | E(HARM)=0.000 E(CDIH)=20.319 E(NCS )=0.000 E(NOE )=62.802 | | 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 697917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1326.434 E(kin)=8872.780 temperature=503.069 | | Etotal =-10199.213 grad(E)=34.985 E(BOND)=2764.169 E(ANGL)=2398.100 | | E(DIHE)=2916.087 E(IMPR)=261.344 E(VDW )=377.963 E(ELEC)=-19027.909 | | E(HARM)=0.000 E(CDIH)=27.723 E(NCS )=0.000 E(NOE )=83.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1263.361 E(kin)=8824.660 temperature=500.340 | | Etotal =-10088.021 grad(E)=35.221 E(BOND)=2765.864 E(ANGL)=2444.947 | | E(DIHE)=2963.269 E(IMPR)=264.805 E(VDW )=302.189 E(ELEC)=-18924.767 | | E(HARM)=0.000 E(CDIH)=20.307 E(NCS )=0.000 E(NOE )=75.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.213 E(kin)=68.533 temperature=3.886 | | Etotal =80.821 grad(E)=0.309 E(BOND)=38.759 E(ANGL)=49.410 | | E(DIHE)=45.994 E(IMPR)=5.123 E(VDW )=55.224 E(ELEC)=41.578 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=8.000 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 698526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1232.727 E(kin)=8865.236 temperature=502.641 | | Etotal =-10097.963 grad(E)=35.264 E(BOND)=2724.863 E(ANGL)=2457.346 | | E(DIHE)=2924.918 E(IMPR)=242.237 E(VDW )=448.913 E(ELEC)=-18978.283 | | E(HARM)=0.000 E(CDIH)=14.132 E(NCS )=0.000 E(NOE )=67.909 | | 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)=-1319.644 E(kin)=8808.715 temperature=499.436 | | Etotal =-10128.360 grad(E)=35.160 E(BOND)=2750.357 E(ANGL)=2431.740 | | E(DIHE)=2938.490 E(IMPR)=254.440 E(VDW )=380.519 E(ELEC)=-18976.498 | | E(HARM)=0.000 E(CDIH)=21.337 E(NCS )=0.000 E(NOE )=71.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.472 E(kin)=51.874 temperature=2.941 | | Etotal =71.252 grad(E)=0.166 E(BOND)=34.722 E(ANGL)=36.985 | | E(DIHE)=15.136 E(IMPR)=12.681 E(VDW )=35.481 E(ELEC)=35.897 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=4.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1291.503 E(kin)=8816.687 temperature=499.888 | | Etotal =-10108.190 grad(E)=35.191 E(BOND)=2758.110 E(ANGL)=2438.343 | | E(DIHE)=2950.880 E(IMPR)=259.623 E(VDW )=341.354 E(ELEC)=-18950.633 | | E(HARM)=0.000 E(CDIH)=20.822 E(NCS )=0.000 E(NOE )=73.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=55.087 E(kin)=61.297 temperature=3.475 | | Etotal =78.811 grad(E)=0.250 E(BOND)=37.604 E(ANGL)=44.138 | | E(DIHE)=36.411 E(IMPR)=10.972 E(VDW )=60.730 E(ELEC)=46.666 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=6.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1393.126 E(kin)=8884.152 temperature=503.713 | | Etotal =-10277.278 grad(E)=35.024 E(BOND)=2776.720 E(ANGL)=2343.036 | | E(DIHE)=2923.436 E(IMPR)=239.061 E(VDW )=417.473 E(ELEC)=-19084.813 | | E(HARM)=0.000 E(CDIH)=23.453 E(NCS )=0.000 E(NOE )=84.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1293.285 E(kin)=8838.564 temperature=501.129 | | Etotal =-10131.850 grad(E)=35.194 E(BOND)=2762.418 E(ANGL)=2437.930 | | E(DIHE)=2914.349 E(IMPR)=238.844 E(VDW )=466.537 E(ELEC)=-19042.941 | | E(HARM)=0.000 E(CDIH)=17.697 E(NCS )=0.000 E(NOE )=73.315 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.218 E(kin)=43.399 temperature=2.461 | | Etotal =60.658 grad(E)=0.140 E(BOND)=35.800 E(ANGL)=38.293 | | E(DIHE)=7.943 E(IMPR)=7.483 E(VDW )=22.969 E(ELEC)=29.969 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=4.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1292.097 E(kin)=8823.980 temperature=500.302 | | Etotal =-10116.077 grad(E)=35.192 E(BOND)=2759.546 E(ANGL)=2438.205 | | E(DIHE)=2938.703 E(IMPR)=252.697 E(VDW )=383.082 E(ELEC)=-18981.402 | | E(HARM)=0.000 E(CDIH)=19.780 E(NCS )=0.000 E(NOE )=73.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=48.462 E(kin)=56.913 temperature=3.227 | | Etotal =74.106 grad(E)=0.220 E(BOND)=37.068 E(ANGL)=42.280 | | E(DIHE)=34.661 E(IMPR)=13.959 E(VDW )=78.212 E(ELEC)=60.371 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=6.186 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 699536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1408.104 E(kin)=8839.410 temperature=501.177 | | Etotal =-10247.514 grad(E)=34.572 E(BOND)=2692.409 E(ANGL)=2425.549 | | E(DIHE)=2921.977 E(IMPR)=230.129 E(VDW )=355.490 E(ELEC)=-18984.906 | | E(HARM)=0.000 E(CDIH)=34.843 E(NCS )=0.000 E(NOE )=76.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1410.440 E(kin)=8818.085 temperature=499.968 | | Etotal =-10228.525 grad(E)=35.076 E(BOND)=2751.747 E(ANGL)=2423.059 | | E(DIHE)=2930.358 E(IMPR)=245.260 E(VDW )=372.358 E(ELEC)=-19047.236 | | E(HARM)=0.000 E(CDIH)=21.459 E(NCS )=0.000 E(NOE )=74.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.759 E(kin)=58.281 temperature=3.304 | | Etotal =62.978 grad(E)=0.431 E(BOND)=46.847 E(ANGL)=44.453 | | E(DIHE)=13.036 E(IMPR)=7.925 E(VDW )=30.421 E(ELEC)=39.464 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=6.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1321.683 E(kin)=8822.506 temperature=500.218 | | Etotal =-10144.189 grad(E)=35.163 E(BOND)=2757.596 E(ANGL)=2434.419 | | E(DIHE)=2936.617 E(IMPR)=250.837 E(VDW )=380.401 E(ELEC)=-18997.861 | | E(HARM)=0.000 E(CDIH)=20.200 E(NCS )=0.000 E(NOE )=73.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=66.970 E(kin)=57.315 temperature=3.250 | | Etotal =86.494 grad(E)=0.292 E(BOND)=39.882 E(ANGL)=43.333 | | E(DIHE)=30.929 E(IMPR)=13.123 E(VDW )=69.575 E(ELEC)=62.734 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=6.402 | | E(COUP)=0.000 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] : 13.51535 27.47753 10.85081 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 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: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 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: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 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: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 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: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 119 atoms have been selected out of 5917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : 0.00119 0.06843 -0.03189 ang. mom. [amu A/ps] : 314210.90207 145167.61353 56849.39250 kin. ener. [Kcal/mol] : 2.01542 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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)=-1672.884 E(kin)=8461.475 temperature=479.749 | | Etotal =-10134.359 grad(E)=34.149 E(BOND)=2648.058 E(ANGL)=2491.004 | | E(DIHE)=2921.977 E(IMPR)=322.180 E(VDW )=355.490 E(ELEC)=-18984.906 | | E(HARM)=0.000 E(CDIH)=34.843 E(NCS )=0.000 E(NOE )=76.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2089.595 E(kin)=8468.399 temperature=480.141 | | Etotal =-10557.994 grad(E)=33.734 E(BOND)=2657.926 E(ANGL)=2265.967 | | E(DIHE)=2909.555 E(IMPR)=287.488 E(VDW )=161.430 E(ELEC)=-18941.052 | | E(HARM)=0.000 E(CDIH)=21.689 E(NCS )=0.000 E(NOE )=79.002 | | 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)=-1959.565 E(kin)=8429.058 temperature=477.911 | | Etotal =-10388.623 grad(E)=34.419 E(BOND)=2678.267 E(ANGL)=2367.752 | | E(DIHE)=2911.785 E(IMPR)=294.254 E(VDW )=251.026 E(ELEC)=-18987.626 | | E(HARM)=0.000 E(CDIH)=19.514 E(NCS )=0.000 E(NOE )=76.405 | | 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)=145.896 E(kin)=79.087 temperature=4.484 | | Etotal =135.782 grad(E)=0.513 E(BOND)=60.395 E(ANGL)=52.374 | | E(DIHE)=8.165 E(IMPR)=10.147 E(VDW )=71.656 E(ELEC)=63.566 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=4.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2258.729 E(kin)=8412.981 temperature=476.999 | | Etotal =-10671.711 grad(E)=33.816 E(BOND)=2655.810 E(ANGL)=2276.545 | | E(DIHE)=2928.413 E(IMPR)=263.517 E(VDW )=366.016 E(ELEC)=-19256.988 | | E(HARM)=0.000 E(CDIH)=19.311 E(NCS )=0.000 E(NOE )=75.665 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2182.139 E(kin)=8398.580 temperature=476.183 | | Etotal =-10580.719 grad(E)=34.189 E(BOND)=2649.358 E(ANGL)=2308.320 | | E(DIHE)=2918.372 E(IMPR)=279.993 E(VDW )=280.978 E(ELEC)=-19109.925 | | E(HARM)=0.000 E(CDIH)=18.412 E(NCS )=0.000 E(NOE )=73.773 | | 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)=43.020 E(kin)=57.568 temperature=3.264 | | Etotal =67.782 grad(E)=0.362 E(BOND)=58.019 E(ANGL)=33.022 | | E(DIHE)=9.841 E(IMPR)=10.420 E(VDW )=49.973 E(ELEC)=75.019 | | E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=5.901 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2070.852 E(kin)=8413.819 temperature=477.047 | | Etotal =-10484.671 grad(E)=34.304 E(BOND)=2663.813 E(ANGL)=2338.036 | | E(DIHE)=2915.079 E(IMPR)=287.123 E(VDW )=266.002 E(ELEC)=-19048.776 | | E(HARM)=0.000 E(CDIH)=18.963 E(NCS )=0.000 E(NOE )=75.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.767 E(kin)=70.829 temperature=4.016 | | Etotal =144.017 grad(E)=0.459 E(BOND)=60.957 E(ANGL)=52.913 | | E(DIHE)=9.623 E(IMPR)=12.515 E(VDW )=63.563 E(ELEC)=92.593 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=5.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2367.252 E(kin)=8373.981 temperature=474.788 | | Etotal =-10741.234 grad(E)=33.949 E(BOND)=2682.642 E(ANGL)=2255.604 | | E(DIHE)=2889.071 E(IMPR)=284.098 E(VDW )=489.598 E(ELEC)=-19440.382 | | E(HARM)=0.000 E(CDIH)=14.506 E(NCS )=0.000 E(NOE )=83.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2311.775 E(kin)=8390.958 temperature=475.750 | | Etotal =-10702.732 grad(E)=34.041 E(BOND)=2640.513 E(ANGL)=2307.995 | | E(DIHE)=2914.579 E(IMPR)=283.902 E(VDW )=379.482 E(ELEC)=-19327.851 | | E(HARM)=0.000 E(CDIH)=19.434 E(NCS )=0.000 E(NOE )=79.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.603 E(kin)=53.061 temperature=3.008 | | Etotal =62.702 grad(E)=0.324 E(BOND)=46.331 E(ANGL)=33.790 | | E(DIHE)=11.118 E(IMPR)=8.623 E(VDW )=46.181 E(ELEC)=63.019 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=6.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2151.160 E(kin)=8406.199 temperature=476.614 | | Etotal =-10557.358 grad(E)=34.216 E(BOND)=2656.046 E(ANGL)=2328.022 | | E(DIHE)=2914.912 E(IMPR)=286.049 E(VDW )=303.829 E(ELEC)=-19141.801 | | E(HARM)=0.000 E(CDIH)=19.120 E(NCS )=0.000 E(NOE )=76.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.213 E(kin)=66.326 temperature=3.761 | | Etotal =160.326 grad(E)=0.437 E(BOND)=57.562 E(ANGL)=49.474 | | E(DIHE)=10.149 E(IMPR)=11.468 E(VDW )=79.159 E(ELEC)=156.035 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=6.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2414.751 E(kin)=8332.096 temperature=472.413 | | Etotal =-10746.847 grad(E)=34.117 E(BOND)=2701.020 E(ANGL)=2307.640 | | E(DIHE)=2970.384 E(IMPR)=257.979 E(VDW )=467.992 E(ELEC)=-19538.381 | | E(HARM)=0.000 E(CDIH)=14.244 E(NCS )=0.000 E(NOE )=72.276 | | 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)=-2401.595 E(kin)=8382.971 temperature=475.297 | | Etotal =-10784.566 grad(E)=33.974 E(BOND)=2640.255 E(ANGL)=2324.600 | | E(DIHE)=2938.087 E(IMPR)=268.980 E(VDW )=480.284 E(ELEC)=-19524.939 | | E(HARM)=0.000 E(CDIH)=16.550 E(NCS )=0.000 E(NOE )=71.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.037 E(kin)=42.831 temperature=2.428 | | Etotal =46.523 grad(E)=0.302 E(BOND)=39.585 E(ANGL)=34.354 | | E(DIHE)=22.303 E(IMPR)=10.437 E(VDW )=26.096 E(ELEC)=39.820 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=11.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2213.769 E(kin)=8400.392 temperature=476.285 | | Etotal =-10614.160 grad(E)=34.156 E(BOND)=2652.098 E(ANGL)=2327.166 | | E(DIHE)=2920.706 E(IMPR)=281.782 E(VDW )=347.942 E(ELEC)=-19237.585 | | E(HARM)=0.000 E(CDIH)=18.477 E(NCS )=0.000 E(NOE )=75.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.999 E(kin)=62.122 temperature=3.522 | | Etotal =171.752 grad(E)=0.421 E(BOND)=54.070 E(ANGL)=46.184 | | E(DIHE)=17.387 E(IMPR)=13.435 E(VDW )=103.479 E(ELEC)=214.897 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=8.160 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 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: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 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: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 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: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 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: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 119 atoms have been selected out of 5917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : -0.02948 0.00587 -0.01877 ang. mom. [amu A/ps] : 170227.95018 49619.56775 -22318.92893 kin. ener. [Kcal/mol] : 0.44405 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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)=-2701.492 E(kin)=7925.242 temperature=449.345 | | Etotal =-10626.734 grad(E)=33.745 E(BOND)=2655.892 E(ANGL)=2369.689 | | E(DIHE)=2970.384 E(IMPR)=361.171 E(VDW )=467.992 E(ELEC)=-19538.381 | | E(HARM)=0.000 E(CDIH)=14.244 E(NCS )=0.000 E(NOE )=72.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3241.338 E(kin)=7953.696 temperature=450.958 | | Etotal =-11195.035 grad(E)=33.554 E(BOND)=2626.277 E(ANGL)=2133.429 | | E(DIHE)=2901.902 E(IMPR)=312.235 E(VDW )=349.301 E(ELEC)=-19601.861 | | E(HARM)=0.000 E(CDIH)=13.075 E(NCS )=0.000 E(NOE )=70.607 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3020.228 E(kin)=8005.277 temperature=453.883 | | Etotal =-11025.505 grad(E)=33.539 E(BOND)=2570.209 E(ANGL)=2248.534 | | E(DIHE)=2925.883 E(IMPR)=328.241 E(VDW )=397.919 E(ELEC)=-19584.298 | | E(HARM)=0.000 E(CDIH)=15.773 E(NCS )=0.000 E(NOE )=72.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.878 E(kin)=49.983 temperature=2.834 | | Etotal =153.956 grad(E)=0.272 E(BOND)=65.267 E(ANGL)=62.966 | | E(DIHE)=23.399 E(IMPR)=15.190 E(VDW )=25.291 E(ELEC)=42.721 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=13.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3305.019 E(kin)=7975.201 temperature=452.178 | | Etotal =-11280.220 grad(E)=33.234 E(BOND)=2581.792 E(ANGL)=2099.391 | | E(DIHE)=2922.023 E(IMPR)=299.941 E(VDW )=484.383 E(ELEC)=-19756.748 | | E(HARM)=0.000 E(CDIH)=6.799 E(NCS )=0.000 E(NOE )=82.199 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3290.768 E(kin)=7944.336 temperature=450.428 | | Etotal =-11235.104 grad(E)=33.184 E(BOND)=2524.035 E(ANGL)=2162.342 | | E(DIHE)=2908.278 E(IMPR)=300.843 E(VDW )=384.183 E(ELEC)=-19605.837 | | E(HARM)=0.000 E(CDIH)=15.659 E(NCS )=0.000 E(NOE )=75.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.197 E(kin)=47.091 temperature=2.670 | | Etotal =46.337 grad(E)=0.207 E(BOND)=60.711 E(ANGL)=30.903 | | E(DIHE)=13.058 E(IMPR)=14.418 E(VDW )=45.404 E(ELEC)=59.183 | | E(HARM)=0.000 E(CDIH)=4.636 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3155.498 E(kin)=7974.807 temperature=452.155 | | Etotal =-11130.305 grad(E)=33.362 E(BOND)=2547.122 E(ANGL)=2205.438 | | E(DIHE)=2917.081 E(IMPR)=314.542 E(VDW )=391.051 E(ELEC)=-19595.068 | | E(HARM)=0.000 E(CDIH)=15.716 E(NCS )=0.000 E(NOE )=73.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.884 E(kin)=57.327 temperature=3.250 | | Etotal =154.622 grad(E)=0.300 E(BOND)=67.125 E(ANGL)=65.705 | | E(DIHE)=20.893 E(IMPR)=20.174 E(VDW )=37.387 E(ELEC)=52.724 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=11.262 | | 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 703251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3348.539 E(kin)=7973.181 temperature=452.063 | | Etotal =-11321.720 grad(E)=33.245 E(BOND)=2579.774 E(ANGL)=2214.676 | | E(DIHE)=2869.152 E(IMPR)=290.832 E(VDW )=445.289 E(ELEC)=-19811.189 | | E(HARM)=0.000 E(CDIH)=12.413 E(NCS )=0.000 E(NOE )=77.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3295.482 E(kin)=7941.748 temperature=450.281 | | Etotal =-11237.229 grad(E)=33.234 E(BOND)=2536.642 E(ANGL)=2200.953 | | E(DIHE)=2881.730 E(IMPR)=304.966 E(VDW )=462.507 E(ELEC)=-19714.733 | | E(HARM)=0.000 E(CDIH)=14.640 E(NCS )=0.000 E(NOE )=76.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.689 E(kin)=46.883 temperature=2.658 | | Etotal =53.023 grad(E)=0.150 E(BOND)=44.377 E(ANGL)=38.565 | | E(DIHE)=8.867 E(IMPR)=11.561 E(VDW )=45.750 E(ELEC)=45.790 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=5.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3202.159 E(kin)=7963.787 temperature=451.531 | | Etotal =-11165.946 grad(E)=33.319 E(BOND)=2543.629 E(ANGL)=2203.943 | | E(DIHE)=2905.297 E(IMPR)=311.350 E(VDW )=414.870 E(ELEC)=-19634.956 | | E(HARM)=0.000 E(CDIH)=15.358 E(NCS )=0.000 E(NOE )=74.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.238 E(kin)=56.271 temperature=3.190 | | Etotal =139.342 grad(E)=0.267 E(BOND)=60.702 E(ANGL)=58.123 | | E(DIHE)=24.391 E(IMPR)=18.337 E(VDW )=52.575 E(ELEC)=75.725 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=9.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3387.704 E(kin)=7964.414 temperature=451.566 | | Etotal =-11352.117 grad(E)=33.154 E(BOND)=2556.286 E(ANGL)=2208.947 | | E(DIHE)=2885.439 E(IMPR)=267.231 E(VDW )=414.070 E(ELEC)=-19780.060 | | E(HARM)=0.000 E(CDIH)=22.715 E(NCS )=0.000 E(NOE )=73.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3369.023 E(kin)=7941.828 temperature=450.286 | | Etotal =-11310.851 grad(E)=33.182 E(BOND)=2533.377 E(ANGL)=2203.350 | | E(DIHE)=2879.197 E(IMPR)=295.519 E(VDW )=454.716 E(ELEC)=-19771.775 | | E(HARM)=0.000 E(CDIH)=15.462 E(NCS )=0.000 E(NOE )=79.304 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.917 E(kin)=48.873 temperature=2.771 | | Etotal =48.843 grad(E)=0.104 E(BOND)=42.889 E(ANGL)=32.762 | | E(DIHE)=8.703 E(IMPR)=12.602 E(VDW )=21.917 E(ELEC)=38.680 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=7.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3243.875 E(kin)=7958.297 temperature=451.219 | | Etotal =-11202.173 grad(E)=33.285 E(BOND)=2541.066 E(ANGL)=2203.795 | | E(DIHE)=2898.772 E(IMPR)=307.392 E(VDW )=424.831 E(ELEC)=-19669.161 | | E(HARM)=0.000 E(CDIH)=15.384 E(NCS )=0.000 E(NOE )=75.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.176 E(kin)=55.339 temperature=3.138 | | Etotal =138.187 grad(E)=0.244 E(BOND)=56.948 E(ANGL)=52.935 | | E(DIHE)=24.348 E(IMPR)=18.409 E(VDW )=49.909 E(ELEC)=90.469 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=9.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 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: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 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: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 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: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 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: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 119 atoms have been selected out of 5917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : -0.00549 0.05776 0.02222 ang. mom. [amu A/ps] : -29528.83763 145906.86047 62033.30077 kin. ener. [Kcal/mol] : 1.36498 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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)=-3594.494 E(kin)=7632.613 temperature=432.754 | | Etotal =-11227.108 grad(E)=32.869 E(BOND)=2515.371 E(ANGL)=2267.980 | | E(DIHE)=2885.439 E(IMPR)=374.123 E(VDW )=414.070 E(ELEC)=-19780.060 | | E(HARM)=0.000 E(CDIH)=22.715 E(NCS )=0.000 E(NOE )=73.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4126.115 E(kin)=7470.442 temperature=423.559 | | Etotal =-11596.556 grad(E)=32.609 E(BOND)=2487.949 E(ANGL)=2062.662 | | E(DIHE)=2887.716 E(IMPR)=312.322 E(VDW )=426.853 E(ELEC)=-19869.838 | | E(HARM)=0.000 E(CDIH)=18.812 E(NCS )=0.000 E(NOE )=76.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3918.850 E(kin)=7558.959 temperature=428.578 | | Etotal =-11477.809 grad(E)=32.700 E(BOND)=2488.565 E(ANGL)=2107.934 | | E(DIHE)=2892.575 E(IMPR)=328.045 E(VDW )=419.420 E(ELEC)=-19801.589 | | E(HARM)=0.000 E(CDIH)=15.033 E(NCS )=0.000 E(NOE )=72.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=167.787 E(kin)=39.625 temperature=2.247 | | Etotal =148.162 grad(E)=0.243 E(BOND)=42.835 E(ANGL)=49.130 | | E(DIHE)=7.771 E(IMPR)=24.706 E(VDW )=31.855 E(ELEC)=49.639 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=6.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4249.955 E(kin)=7502.772 temperature=425.392 | | Etotal =-11752.727 grad(E)=32.132 E(BOND)=2434.462 E(ANGL)=2027.538 | | E(DIHE)=2900.889 E(IMPR)=318.120 E(VDW )=414.247 E(ELEC)=-19934.692 | | E(HARM)=0.000 E(CDIH)=15.852 E(NCS )=0.000 E(NOE )=70.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4169.276 E(kin)=7510.672 temperature=425.840 | | Etotal =-11679.949 grad(E)=32.377 E(BOND)=2452.204 E(ANGL)=2054.686 | | E(DIHE)=2906.638 E(IMPR)=315.578 E(VDW )=414.146 E(ELEC)=-19906.734 | | E(HARM)=0.000 E(CDIH)=12.881 E(NCS )=0.000 E(NOE )=70.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.982 E(kin)=38.613 temperature=2.189 | | Etotal =65.646 grad(E)=0.227 E(BOND)=39.919 E(ANGL)=31.553 | | E(DIHE)=8.815 E(IMPR)=13.085 E(VDW )=22.791 E(ELEC)=48.487 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=3.971 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4044.063 E(kin)=7534.816 temperature=427.209 | | Etotal =-11578.879 grad(E)=32.538 E(BOND)=2470.385 E(ANGL)=2081.310 | | E(DIHE)=2899.607 E(IMPR)=321.811 E(VDW )=416.783 E(ELEC)=-19854.161 | | E(HARM)=0.000 E(CDIH)=13.957 E(NCS )=0.000 E(NOE )=71.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.079 E(kin)=45.972 temperature=2.607 | | Etotal =152.794 grad(E)=0.285 E(BOND)=45.218 E(ANGL)=49.127 | | E(DIHE)=10.885 E(IMPR)=20.728 E(VDW )=27.822 E(ELEC)=71.912 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=5.553 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 707508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4232.185 E(kin)=7505.511 temperature=425.547 | | Etotal =-11737.696 grad(E)=31.849 E(BOND)=2451.720 E(ANGL)=2056.665 | | E(DIHE)=2884.403 E(IMPR)=323.721 E(VDW )=459.457 E(ELEC)=-20010.011 | | E(HARM)=0.000 E(CDIH)=18.068 E(NCS )=0.000 E(NOE )=78.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4224.637 E(kin)=7493.479 temperature=424.865 | | Etotal =-11718.116 grad(E)=32.257 E(BOND)=2435.039 E(ANGL)=2052.178 | | E(DIHE)=2904.239 E(IMPR)=311.314 E(VDW )=363.486 E(ELEC)=-19875.694 | | E(HARM)=0.000 E(CDIH)=16.053 E(NCS )=0.000 E(NOE )=75.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.209 E(kin)=49.475 temperature=2.805 | | Etotal =53.622 grad(E)=0.303 E(BOND)=35.069 E(ANGL)=38.322 | | E(DIHE)=7.221 E(IMPR)=8.853 E(VDW )=61.330 E(ELEC)=77.807 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=3.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4104.254 E(kin)=7521.037 temperature=426.428 | | Etotal =-11625.291 grad(E)=32.445 E(BOND)=2458.603 E(ANGL)=2071.600 | | E(DIHE)=2901.151 E(IMPR)=318.312 E(VDW )=399.018 E(ELEC)=-19861.339 | | E(HARM)=0.000 E(CDIH)=14.656 E(NCS )=0.000 E(NOE )=72.709 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.815 E(kin)=51.035 temperature=2.894 | | Etotal =144.328 grad(E)=0.320 E(BOND)=45.285 E(ANGL)=47.824 | | E(DIHE)=10.057 E(IMPR)=18.359 E(VDW )=49.001 E(ELEC)=74.623 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=5.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4238.892 E(kin)=7544.157 temperature=427.738 | | Etotal =-11783.049 grad(E)=31.990 E(BOND)=2424.019 E(ANGL)=2086.957 | | E(DIHE)=2892.190 E(IMPR)=321.017 E(VDW )=516.400 E(ELEC)=-20119.078 | | E(HARM)=0.000 E(CDIH)=14.604 E(NCS )=0.000 E(NOE )=80.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4212.270 E(kin)=7497.866 temperature=425.114 | | Etotal =-11710.136 grad(E)=32.255 E(BOND)=2446.195 E(ANGL)=2096.748 | | E(DIHE)=2890.390 E(IMPR)=333.081 E(VDW )=537.479 E(ELEC)=-20111.673 | | E(HARM)=0.000 E(CDIH)=17.854 E(NCS )=0.000 E(NOE )=79.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.750 E(kin)=58.683 temperature=3.327 | | Etotal =72.251 grad(E)=0.384 E(BOND)=44.225 E(ANGL)=40.934 | | E(DIHE)=6.647 E(IMPR)=11.314 E(VDW )=45.596 E(ELEC)=88.238 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=4.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4131.258 E(kin)=7515.244 temperature=426.099 | | Etotal =-11646.502 grad(E)=32.397 E(BOND)=2455.501 E(ANGL)=2077.887 | | E(DIHE)=2898.461 E(IMPR)=322.004 E(VDW )=433.633 E(ELEC)=-19923.922 | | E(HARM)=0.000 E(CDIH)=15.455 E(NCS )=0.000 E(NOE )=74.479 | | 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 200 steps ----------------------- | E(kin)+E(total)=154.232 E(kin)=53.991 temperature=3.061 | | Etotal =135.195 grad(E)=0.347 E(BOND)=45.342 E(ANGL)=47.464 | | E(DIHE)=10.422 E(IMPR)=18.047 E(VDW )=76.910 E(ELEC)=133.690 | | E(HARM)=0.000 E(CDIH)=3.868 E(NCS )=0.000 E(NOE )=5.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 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: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 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: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 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: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 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: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 119 atoms have been selected out of 5917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : 0.02379 -0.04152 -0.03367 ang. mom. [amu A/ps] : -12944.69093 123586.54617 131255.20086 kin. ener. [Kcal/mol] : 1.21036 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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)=-4487.774 E(kin)=7147.697 temperature=405.260 | | Etotal =-11635.472 grad(E)=31.769 E(BOND)=2382.951 E(ANGL)=2147.194 | | E(DIHE)=2892.190 E(IMPR)=449.424 E(VDW )=516.400 E(ELEC)=-20119.078 | | E(HARM)=0.000 E(CDIH)=14.604 E(NCS )=0.000 E(NOE )=80.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5147.492 E(kin)=7052.572 temperature=399.867 | | Etotal =-12200.063 grad(E)=31.086 E(BOND)=2334.881 E(ANGL)=1939.310 | | E(DIHE)=2886.560 E(IMPR)=352.339 E(VDW )=528.086 E(ELEC)=-20329.725 | | E(HARM)=0.000 E(CDIH)=18.706 E(NCS )=0.000 E(NOE )=69.781 | | 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)=-4884.759 E(kin)=7134.290 temperature=404.500 | | Etotal =-12019.050 grad(E)=31.309 E(BOND)=2361.425 E(ANGL)=1972.309 | | E(DIHE)=2892.744 E(IMPR)=356.488 E(VDW )=524.601 E(ELEC)=-20214.052 | | E(HARM)=0.000 E(CDIH)=14.800 E(NCS )=0.000 E(NOE )=72.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=193.675 E(kin)=40.089 temperature=2.273 | | Etotal =165.938 grad(E)=0.249 E(BOND)=42.376 E(ANGL)=43.165 | | E(DIHE)=6.247 E(IMPR)=27.630 E(VDW )=31.335 E(ELEC)=57.987 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=6.058 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5216.366 E(kin)=7051.483 temperature=399.805 | | Etotal =-12267.849 grad(E)=30.836 E(BOND)=2321.562 E(ANGL)=1871.195 | | E(DIHE)=2887.447 E(IMPR)=326.616 E(VDW )=522.259 E(ELEC)=-20288.280 | | E(HARM)=0.000 E(CDIH)=14.359 E(NCS )=0.000 E(NOE )=76.993 | | 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)=-5186.415 E(kin)=7062.981 temperature=400.457 | | Etotal =-12249.396 grad(E)=30.998 E(BOND)=2329.538 E(ANGL)=1896.179 | | E(DIHE)=2883.406 E(IMPR)=337.065 E(VDW )=561.677 E(ELEC)=-20339.784 | | E(HARM)=0.000 E(CDIH)=15.750 E(NCS )=0.000 E(NOE )=66.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.401 E(kin)=37.059 temperature=2.101 | | Etotal =40.183 grad(E)=0.246 E(BOND)=30.619 E(ANGL)=25.968 | | E(DIHE)=10.012 E(IMPR)=14.628 E(VDW )=20.430 E(ELEC)=25.724 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=4.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5035.587 E(kin)=7098.636 temperature=402.478 | | Etotal =-12134.223 grad(E)=31.154 E(BOND)=2345.481 E(ANGL)=1934.244 | | E(DIHE)=2888.075 E(IMPR)=346.776 E(VDW )=543.139 E(ELEC)=-20276.918 | | E(HARM)=0.000 E(CDIH)=15.275 E(NCS )=0.000 E(NOE )=69.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=204.187 E(kin)=52.550 temperature=2.979 | | Etotal =166.853 grad(E)=0.292 E(BOND)=40.259 E(ANGL)=52.132 | | E(DIHE)=9.562 E(IMPR)=24.146 E(VDW )=32.300 E(ELEC)=77.228 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=6.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5323.746 E(kin)=7038.903 temperature=399.092 | | Etotal =-12362.649 grad(E)=31.053 E(BOND)=2368.782 E(ANGL)=1864.139 | | E(DIHE)=2881.974 E(IMPR)=313.394 E(VDW )=614.180 E(ELEC)=-20490.859 | | E(HARM)=0.000 E(CDIH)=16.131 E(NCS )=0.000 E(NOE )=69.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5254.348 E(kin)=7068.657 temperature=400.779 | | Etotal =-12323.005 grad(E)=30.917 E(BOND)=2323.239 E(ANGL)=1892.526 | | E(DIHE)=2885.883 E(IMPR)=314.588 E(VDW )=553.060 E(ELEC)=-20382.295 | | E(HARM)=0.000 E(CDIH)=13.937 E(NCS )=0.000 E(NOE )=76.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.292 E(kin)=38.266 temperature=2.170 | | Etotal =60.175 grad(E)=0.218 E(BOND)=30.228 E(ANGL)=28.667 | | E(DIHE)=6.671 E(IMPR)=9.980 E(VDW )=33.959 E(ELEC)=61.615 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=4.421 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5108.508 E(kin)=7088.643 temperature=401.912 | | Etotal =-12197.150 grad(E)=31.075 E(BOND)=2338.067 E(ANGL)=1920.338 | | E(DIHE)=2887.344 E(IMPR)=336.047 E(VDW )=546.446 E(ELEC)=-20312.044 | | E(HARM)=0.000 E(CDIH)=14.829 E(NCS )=0.000 E(NOE )=71.821 | | 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 150 steps ----------------------- | E(kin)+E(total)=197.696 E(kin)=50.287 temperature=2.851 | | Etotal =166.393 grad(E)=0.292 E(BOND)=38.666 E(ANGL)=49.725 | | E(DIHE)=8.767 E(IMPR)=25.536 E(VDW )=33.193 E(ELEC)=87.802 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=6.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5411.102 E(kin)=7099.921 temperature=402.551 | | Etotal =-12511.023 grad(E)=30.717 E(BOND)=2334.096 E(ANGL)=1869.414 | | E(DIHE)=2887.538 E(IMPR)=344.688 E(VDW )=529.423 E(ELEC)=-20551.755 | | E(HARM)=0.000 E(CDIH)=12.960 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)=-5393.825 E(kin)=7066.849 temperature=400.676 | | Etotal =-12460.673 grad(E)=30.762 E(BOND)=2311.997 E(ANGL)=1886.740 | | E(DIHE)=2889.899 E(IMPR)=318.801 E(VDW )=557.857 E(ELEC)=-20514.849 | | E(HARM)=0.000 E(CDIH)=15.562 E(NCS )=0.000 E(NOE )=73.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.368 E(kin)=37.271 temperature=2.113 | | Etotal =46.074 grad(E)=0.136 E(BOND)=24.866 E(ANGL)=17.131 | | E(DIHE)=7.679 E(IMPR)=10.951 E(VDW )=28.008 E(ELEC)=37.268 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=12.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5179.837 E(kin)=7083.194 temperature=401.603 | | Etotal =-12263.031 grad(E)=30.997 E(BOND)=2331.550 E(ANGL)=1911.938 | | E(DIHE)=2887.983 E(IMPR)=331.736 E(VDW )=549.299 E(ELEC)=-20362.745 | | E(HARM)=0.000 E(CDIH)=15.012 E(NCS )=0.000 E(NOE )=72.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=212.047 E(kin)=48.301 temperature=2.739 | | Etotal =185.247 grad(E)=0.295 E(BOND)=37.461 E(ANGL)=46.254 | | E(DIHE)=8.579 E(IMPR)=23.976 E(VDW )=32.356 E(ELEC)=117.648 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=8.265 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 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: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 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: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 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: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 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: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 119 atoms have been selected out of 5917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : -0.01643 0.00025 -0.00907 ang. mom. [amu A/ps] :-380084.69817 -85383.99821 142859.32147 kin. ener. [Kcal/mol] : 0.12452 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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)=-5661.371 E(kin)=6697.633 temperature=379.742 | | Etotal =-12359.004 grad(E)=30.595 E(BOND)=2295.862 E(ANGL)=1921.792 | | E(DIHE)=2887.538 E(IMPR)=482.564 E(VDW )=529.423 E(ELEC)=-20551.755 | | E(HARM)=0.000 E(CDIH)=12.960 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 | ------------------------------------------------------------------------------- NBONDS: found 716773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6156.830 E(kin)=6634.428 temperature=376.159 | | Etotal =-12791.258 grad(E)=29.970 E(BOND)=2289.765 E(ANGL)=1803.704 | | E(DIHE)=2880.828 E(IMPR)=315.239 E(VDW )=632.462 E(ELEC)=-20800.808 | | E(HARM)=0.000 E(CDIH)=15.045 E(NCS )=0.000 E(NOE )=72.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5946.773 E(kin)=6673.579 temperature=378.378 | | Etotal =-12620.352 grad(E)=30.436 E(BOND)=2275.375 E(ANGL)=1835.467 | | E(DIHE)=2887.237 E(IMPR)=339.479 E(VDW )=565.372 E(ELEC)=-20613.607 | | E(HARM)=0.000 E(CDIH)=14.481 E(NCS )=0.000 E(NOE )=75.844 | | 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)=152.113 E(kin)=49.174 temperature=2.788 | | Etotal =142.119 grad(E)=0.328 E(BOND)=34.159 E(ANGL)=35.854 | | E(DIHE)=7.309 E(IMPR)=35.854 E(VDW )=41.517 E(ELEC)=94.900 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=4.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6327.906 E(kin)=6634.730 temperature=376.176 | | Etotal =-12962.635 grad(E)=29.952 E(BOND)=2234.948 E(ANGL)=1767.358 | | E(DIHE)=2863.858 E(IMPR)=328.157 E(VDW )=628.984 E(ELEC)=-20878.963 | | E(HARM)=0.000 E(CDIH)=15.743 E(NCS )=0.000 E(NOE )=77.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6228.241 E(kin)=6635.115 temperature=376.198 | | Etotal =-12863.357 grad(E)=30.117 E(BOND)=2239.191 E(ANGL)=1801.202 | | E(DIHE)=2871.510 E(IMPR)=320.886 E(VDW )=603.191 E(ELEC)=-20781.170 | | E(HARM)=0.000 E(CDIH)=15.222 E(NCS )=0.000 E(NOE )=66.612 | | 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)=51.811 E(kin)=44.336 temperature=2.514 | | Etotal =71.029 grad(E)=0.325 E(BOND)=28.111 E(ANGL)=35.442 | | E(DIHE)=10.128 E(IMPR)=6.140 E(VDW )=36.138 E(ELEC)=82.876 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=4.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6087.507 E(kin)=6654.347 temperature=377.288 | | Etotal =-12741.854 grad(E)=30.277 E(BOND)=2257.283 E(ANGL)=1818.334 | | E(DIHE)=2879.373 E(IMPR)=330.182 E(VDW )=584.282 E(ELEC)=-20697.389 | | E(HARM)=0.000 E(CDIH)=14.852 E(NCS )=0.000 E(NOE )=71.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.880 E(kin)=50.614 temperature=2.870 | | Etotal =165.482 grad(E)=0.363 E(BOND)=36.137 E(ANGL)=39.552 | | E(DIHE)=11.825 E(IMPR)=27.350 E(VDW )=43.271 E(ELEC)=122.297 | | E(HARM)=0.000 E(CDIH)=3.046 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 717790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6342.755 E(kin)=6594.395 temperature=373.889 | | Etotal =-12937.149 grad(E)=30.261 E(BOND)=2246.089 E(ANGL)=1820.799 | | E(DIHE)=2886.113 E(IMPR)=292.962 E(VDW )=641.235 E(ELEC)=-20900.415 | | E(HARM)=0.000 E(CDIH)=10.448 E(NCS )=0.000 E(NOE )=65.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6325.077 E(kin)=6615.872 temperature=375.107 | | Etotal =-12940.949 grad(E)=30.014 E(BOND)=2238.825 E(ANGL)=1784.779 | | E(DIHE)=2889.346 E(IMPR)=310.865 E(VDW )=635.624 E(ELEC)=-20887.667 | | E(HARM)=0.000 E(CDIH)=14.908 E(NCS )=0.000 E(NOE )=72.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.087 E(kin)=37.784 temperature=2.142 | | Etotal =43.522 grad(E)=0.283 E(BOND)=25.272 E(ANGL)=30.084 | | E(DIHE)=8.764 E(IMPR)=8.413 E(VDW )=19.215 E(ELEC)=18.987 | | E(HARM)=0.000 E(CDIH)=3.220 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 150 steps ----------------------------- | E(kin)+E(total)=-6166.697 E(kin)=6641.522 temperature=376.561 | | Etotal =-12808.219 grad(E)=30.189 E(BOND)=2251.130 E(ANGL)=1807.149 | | E(DIHE)=2882.697 E(IMPR)=323.743 E(VDW )=601.396 E(ELEC)=-20760.815 | | E(HARM)=0.000 E(CDIH)=14.870 E(NCS )=0.000 E(NOE )=71.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.786 E(kin)=50.127 temperature=2.842 | | Etotal =166.422 grad(E)=0.360 E(BOND)=34.047 E(ANGL)=39.935 | | E(DIHE)=11.871 E(IMPR)=24.601 E(VDW )=44.239 E(ELEC)=134.673 | | E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=6.686 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 718718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6426.032 E(kin)=6668.701 temperature=378.102 | | Etotal =-13094.733 grad(E)=29.960 E(BOND)=2182.495 E(ANGL)=1812.887 | | E(DIHE)=2877.341 E(IMPR)=345.840 E(VDW )=568.540 E(ELEC)=-20968.820 | | E(HARM)=0.000 E(CDIH)=17.188 E(NCS )=0.000 E(NOE )=69.794 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6406.279 E(kin)=6626.211 temperature=375.693 | | Etotal =-13032.490 grad(E)=29.888 E(BOND)=2222.493 E(ANGL)=1792.108 | | E(DIHE)=2892.988 E(IMPR)=330.352 E(VDW )=645.854 E(ELEC)=-20997.717 | | E(HARM)=0.000 E(CDIH)=11.953 E(NCS )=0.000 E(NOE )=69.479 | | 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)=27.492 E(kin)=41.590 temperature=2.358 | | Etotal =43.232 grad(E)=0.243 E(BOND)=34.751 E(ANGL)=31.456 | | E(DIHE)=10.621 E(IMPR)=23.418 E(VDW )=31.351 E(ELEC)=56.088 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=4.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6226.592 E(kin)=6637.694 temperature=376.344 | | Etotal =-12864.287 grad(E)=30.114 E(BOND)=2243.971 E(ANGL)=1803.389 | | E(DIHE)=2885.270 E(IMPR)=325.396 E(VDW )=612.510 E(ELEC)=-20820.040 | | E(HARM)=0.000 E(CDIH)=14.141 E(NCS )=0.000 E(NOE )=71.077 | | 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 200 steps ----------------------- | E(kin)+E(total)=191.934 E(kin)=48.589 temperature=2.755 | | Etotal =175.129 grad(E)=0.359 E(BOND)=36.402 E(ANGL)=38.547 | | E(DIHE)=12.400 E(IMPR)=24.479 E(VDW )=45.653 E(ELEC)=157.836 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=6.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 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: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 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: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 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: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 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: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 119 atoms have been selected out of 5917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : 0.00225 0.03512 0.04919 ang. mom. [amu A/ps] : -62445.34981 -23121.18793-126377.04574 kin. ener. [Kcal/mol] : 1.29315 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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)=-6782.046 E(kin)=6158.156 temperature=349.155 | | Etotal =-12940.202 grad(E)=29.911 E(BOND)=2146.133 E(ANGL)=1865.446 | | E(DIHE)=2877.341 E(IMPR)=484.176 E(VDW )=568.540 E(ELEC)=-20968.820 | | E(HARM)=0.000 E(CDIH)=17.188 E(NCS )=0.000 E(NOE )=69.794 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 720031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7255.236 E(kin)=6230.859 temperature=353.277 | | Etotal =-13486.095 grad(E)=29.028 E(BOND)=2077.998 E(ANGL)=1723.412 | | E(DIHE)=2874.305 E(IMPR)=310.298 E(VDW )=593.708 E(ELEC)=-21150.697 | | E(HARM)=0.000 E(CDIH)=15.301 E(NCS )=0.000 E(NOE )=69.579 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7043.569 E(kin)=6232.093 temperature=353.347 | | Etotal =-13275.661 grad(E)=29.542 E(BOND)=2132.051 E(ANGL)=1777.906 | | E(DIHE)=2900.654 E(IMPR)=344.631 E(VDW )=580.049 E(ELEC)=-21095.247 | | E(HARM)=0.000 E(CDIH)=13.611 E(NCS )=0.000 E(NOE )=70.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.207 E(kin)=40.997 temperature=2.324 | | Etotal =143.604 grad(E)=0.305 E(BOND)=36.875 E(ANGL)=45.687 | | E(DIHE)=11.699 E(IMPR)=40.769 E(VDW )=17.474 E(ELEC)=75.461 | | E(HARM)=0.000 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=5.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7344.379 E(kin)=6225.521 temperature=352.974 | | Etotal =-13569.900 grad(E)=28.951 E(BOND)=2067.151 E(ANGL)=1723.269 | | E(DIHE)=2879.072 E(IMPR)=303.499 E(VDW )=685.741 E(ELEC)=-21303.749 | | E(HARM)=0.000 E(CDIH)=7.055 E(NCS )=0.000 E(NOE )=68.062 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7320.175 E(kin)=6183.795 temperature=350.609 | | Etotal =-13503.971 grad(E)=29.225 E(BOND)=2105.301 E(ANGL)=1736.909 | | E(DIHE)=2871.620 E(IMPR)=300.817 E(VDW )=609.056 E(ELEC)=-21216.907 | | E(HARM)=0.000 E(CDIH)=13.535 E(NCS )=0.000 E(NOE )=75.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.862 E(kin)=32.260 temperature=1.829 | | Etotal =47.839 grad(E)=0.186 E(BOND)=32.807 E(ANGL)=19.603 | | E(DIHE)=7.407 E(IMPR)=7.240 E(VDW )=27.010 E(ELEC)=66.007 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=7.823 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7181.872 E(kin)=6207.944 temperature=351.978 | | Etotal =-13389.816 grad(E)=29.384 E(BOND)=2118.676 E(ANGL)=1757.408 | | E(DIHE)=2886.137 E(IMPR)=322.724 E(VDW )=594.553 E(ELEC)=-21156.077 | | E(HARM)=0.000 E(CDIH)=13.573 E(NCS )=0.000 E(NOE )=73.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.302 E(kin)=44.090 temperature=2.500 | | Etotal =156.482 grad(E)=0.298 E(BOND)=37.375 E(ANGL)=40.694 | | E(DIHE)=17.510 E(IMPR)=36.568 E(VDW )=26.978 E(ELEC)=93.412 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=7.389 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 721727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7526.735 E(kin)=6164.395 temperature=349.509 | | Etotal =-13691.131 grad(E)=28.915 E(BOND)=2082.977 E(ANGL)=1705.764 | | E(DIHE)=2858.891 E(IMPR)=307.697 E(VDW )=679.376 E(ELEC)=-21411.140 | | E(HARM)=0.000 E(CDIH)=12.393 E(NCS )=0.000 E(NOE )=72.912 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7440.817 E(kin)=6194.673 temperature=351.225 | | Etotal =-13635.491 grad(E)=29.080 E(BOND)=2092.328 E(ANGL)=1712.990 | | E(DIHE)=2872.687 E(IMPR)=314.880 E(VDW )=712.918 E(ELEC)=-21423.119 | | E(HARM)=0.000 E(CDIH)=12.235 E(NCS )=0.000 E(NOE )=69.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.996 E(kin)=30.949 temperature=1.755 | | Etotal =63.566 grad(E)=0.162 E(BOND)=35.370 E(ANGL)=31.098 | | E(DIHE)=6.745 E(IMPR)=13.301 E(VDW )=15.811 E(ELEC)=42.045 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=3.332 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7268.187 E(kin)=6203.520 temperature=351.727 | | Etotal =-13471.708 grad(E)=29.282 E(BOND)=2109.893 E(ANGL)=1742.602 | | E(DIHE)=2881.654 E(IMPR)=320.109 E(VDW )=634.008 E(ELEC)=-21245.091 | | E(HARM)=0.000 E(CDIH)=13.127 E(NCS )=0.000 E(NOE )=71.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=192.504 E(kin)=40.674 temperature=2.306 | | Etotal =176.306 grad(E)=0.297 E(BOND)=38.763 E(ANGL)=43.183 | | E(DIHE)=16.117 E(IMPR)=31.050 E(VDW )=60.679 E(ELEC)=149.176 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=6.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7580.965 E(kin)=6224.586 temperature=352.921 | | Etotal =-13805.552 grad(E)=28.990 E(BOND)=2044.315 E(ANGL)=1694.864 | | E(DIHE)=2873.683 E(IMPR)=333.251 E(VDW )=699.057 E(ELEC)=-21541.309 | | E(HARM)=0.000 E(CDIH)=18.387 E(NCS )=0.000 E(NOE )=72.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7514.493 E(kin)=6181.764 temperature=350.494 | | Etotal =-13696.258 grad(E)=28.989 E(BOND)=2089.152 E(ANGL)=1699.235 | | E(DIHE)=2873.458 E(IMPR)=318.295 E(VDW )=707.880 E(ELEC)=-21471.118 | | E(HARM)=0.000 E(CDIH)=14.659 E(NCS )=0.000 E(NOE )=72.181 | | 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)=29.142 E(kin)=36.924 temperature=2.094 | | Etotal =52.447 grad(E)=0.191 E(BOND)=33.117 E(ANGL)=19.948 | | E(DIHE)=9.328 E(IMPR)=11.176 E(VDW )=15.854 E(ELEC)=54.595 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=7.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7329.764 E(kin)=6198.081 temperature=351.419 | | Etotal =-13527.845 grad(E)=29.209 E(BOND)=2104.708 E(ANGL)=1731.760 | | E(DIHE)=2879.605 E(IMPR)=319.656 E(VDW )=652.476 E(ELEC)=-21301.598 | | E(HARM)=0.000 E(CDIH)=13.510 E(NCS )=0.000 E(NOE )=72.038 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=198.445 E(kin)=40.870 temperature=2.317 | | Etotal =182.906 grad(E)=0.303 E(BOND)=38.494 E(ANGL)=43.020 | | E(DIHE)=15.139 E(IMPR)=27.476 E(VDW )=62.028 E(ELEC)=164.360 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=6.802 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 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: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 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: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 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: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 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: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 119 atoms have been selected out of 5917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : -0.00786 -0.01789 0.03421 ang. mom. [amu A/ps] : 11406.14297 -61599.08409 29444.96903 kin. ener. [Kcal/mol] : 0.54866 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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)=-7960.534 E(kin)=5697.867 temperature=323.058 | | Etotal =-13658.402 grad(E)=29.024 E(BOND)=2010.563 E(ANGL)=1742.465 | | E(DIHE)=2873.683 E(IMPR)=466.552 E(VDW )=699.057 E(ELEC)=-21541.309 | | E(HARM)=0.000 E(CDIH)=18.387 E(NCS )=0.000 E(NOE )=72.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8415.761 E(kin)=5777.254 temperature=327.559 | | Etotal =-14193.015 grad(E)=27.894 E(BOND)=1959.090 E(ANGL)=1572.264 | | E(DIHE)=2875.974 E(IMPR)=296.965 E(VDW )=826.526 E(ELEC)=-21805.394 | | E(HARM)=0.000 E(CDIH)=13.402 E(NCS )=0.000 E(NOE )=68.158 | | 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)=-8207.109 E(kin)=5789.179 temperature=328.235 | | Etotal =-13996.288 grad(E)=28.294 E(BOND)=2029.883 E(ANGL)=1641.956 | | E(DIHE)=2881.078 E(IMPR)=334.135 E(VDW )=722.828 E(ELEC)=-21691.801 | | E(HARM)=0.000 E(CDIH)=15.090 E(NCS )=0.000 E(NOE )=70.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.809 E(kin)=37.169 temperature=2.107 | | Etotal =148.790 grad(E)=0.361 E(BOND)=32.146 E(ANGL)=54.345 | | E(DIHE)=6.920 E(IMPR)=38.310 E(VDW )=44.042 E(ELEC)=82.646 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=5.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8639.170 E(kin)=5752.939 temperature=326.180 | | Etotal =-14392.109 grad(E)=27.541 E(BOND)=1933.538 E(ANGL)=1573.342 | | E(DIHE)=2871.659 E(IMPR)=305.177 E(VDW )=862.868 E(ELEC)=-22019.948 | | E(HARM)=0.000 E(CDIH)=17.195 E(NCS )=0.000 E(NOE )=64.059 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8570.356 E(kin)=5758.664 temperature=326.505 | | Etotal =-14329.020 grad(E)=27.867 E(BOND)=1997.694 E(ANGL)=1570.271 | | E(DIHE)=2888.469 E(IMPR)=310.863 E(VDW )=881.423 E(ELEC)=-22058.442 | | E(HARM)=0.000 E(CDIH)=10.976 E(NCS )=0.000 E(NOE )=69.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.757 E(kin)=49.178 temperature=2.788 | | Etotal =80.554 grad(E)=0.300 E(BOND)=30.303 E(ANGL)=33.779 | | E(DIHE)=10.489 E(IMPR)=17.922 E(VDW )=32.812 E(ELEC)=93.225 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=5.193 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8388.732 E(kin)=5773.922 temperature=327.370 | | Etotal =-14162.654 grad(E)=28.081 E(BOND)=2013.788 E(ANGL)=1606.114 | | E(DIHE)=2884.773 E(IMPR)=322.499 E(VDW )=802.126 E(ELEC)=-21875.122 | | E(HARM)=0.000 E(CDIH)=13.033 E(NCS )=0.000 E(NOE )=70.135 | | 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)=219.099 E(kin)=46.182 temperature=2.618 | | Etotal =204.918 grad(E)=0.395 E(BOND)=35.141 E(ANGL)=57.722 | | E(DIHE)=9.623 E(IMPR)=32.091 E(VDW )=88.296 E(ELEC)=203.389 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=5.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8733.810 E(kin)=5757.976 temperature=326.466 | | Etotal =-14491.786 grad(E)=27.649 E(BOND)=1988.405 E(ANGL)=1591.470 | | E(DIHE)=2877.471 E(IMPR)=301.435 E(VDW )=781.548 E(ELEC)=-22113.853 | | E(HARM)=0.000 E(CDIH)=18.041 E(NCS )=0.000 E(NOE )=63.696 | | 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)=-8636.392 E(kin)=5744.130 temperature=325.681 | | Etotal =-14380.522 grad(E)=27.789 E(BOND)=1992.717 E(ANGL)=1591.427 | | E(DIHE)=2882.026 E(IMPR)=292.345 E(VDW )=854.961 E(ELEC)=-22080.067 | | E(HARM)=0.000 E(CDIH)=12.500 E(NCS )=0.000 E(NOE )=73.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.795 E(kin)=33.500 temperature=1.899 | | Etotal =58.254 grad(E)=0.199 E(BOND)=23.273 E(ANGL)=23.606 | | E(DIHE)=6.983 E(IMPR)=10.603 E(VDW )=37.376 E(ELEC)=43.369 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=6.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8471.285 E(kin)=5763.991 temperature=326.807 | | Etotal =-14235.276 grad(E)=27.983 E(BOND)=2006.765 E(ANGL)=1601.218 | | E(DIHE)=2883.858 E(IMPR)=312.448 E(VDW )=819.738 E(ELEC)=-21943.437 | | E(HARM)=0.000 E(CDIH)=12.855 E(NCS )=0.000 E(NOE )=71.279 | | 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 150 steps ----------------------- | E(kin)+E(total)=214.562 E(kin)=44.645 temperature=2.531 | | Etotal =199.182 grad(E)=0.369 E(BOND)=33.203 E(ANGL)=49.547 | | E(DIHE)=8.926 E(IMPR)=30.432 E(VDW )=79.269 E(ELEC)=193.750 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=6.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8667.870 E(kin)=5743.055 temperature=325.620 | | Etotal =-14410.925 grad(E)=27.758 E(BOND)=1976.391 E(ANGL)=1554.929 | | E(DIHE)=2889.963 E(IMPR)=316.404 E(VDW )=790.894 E(ELEC)=-22020.077 | | E(HARM)=0.000 E(CDIH)=14.545 E(NCS )=0.000 E(NOE )=66.026 | | 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)=-8693.889 E(kin)=5724.160 temperature=324.548 | | Etotal =-14418.049 grad(E)=27.692 E(BOND)=1987.857 E(ANGL)=1586.158 | | E(DIHE)=2888.358 E(IMPR)=301.889 E(VDW )=847.115 E(ELEC)=-22108.591 | | E(HARM)=0.000 E(CDIH)=13.920 E(NCS )=0.000 E(NOE )=65.245 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.649 E(kin)=31.969 temperature=1.813 | | Etotal =39.270 grad(E)=0.182 E(BOND)=31.655 E(ANGL)=24.070 | | E(DIHE)=8.653 E(IMPR)=17.149 E(VDW )=28.372 E(ELEC)=33.038 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=5.063 | | 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)=-8526.936 E(kin)=5754.033 temperature=326.242 | | Etotal =-14280.970 grad(E)=27.911 E(BOND)=2002.038 E(ANGL)=1597.453 | | E(DIHE)=2884.983 E(IMPR)=309.808 E(VDW )=826.582 E(ELEC)=-21984.725 | | E(HARM)=0.000 E(CDIH)=13.122 E(NCS )=0.000 E(NOE )=69.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=209.853 E(kin)=45.253 temperature=2.566 | | Etotal =190.799 grad(E)=0.355 E(BOND)=33.829 E(ANGL)=45.040 | | E(DIHE)=9.070 E(IMPR)=28.089 E(VDW )=71.094 E(ELEC)=183.143 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=6.418 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 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: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 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: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 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: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 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: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 119 atoms have been selected out of 5917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : -0.01070 -0.00721 0.00010 ang. mom. [amu A/ps] :-256392.34018 -50418.35412 4695.95685 kin. ener. [Kcal/mol] : 0.05884 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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)=-9018.420 E(kin)=5254.556 temperature=297.923 | | Etotal =-14272.976 grad(E)=27.900 E(BOND)=1944.359 E(ANGL)=1600.853 | | E(DIHE)=2889.963 E(IMPR)=440.461 E(VDW )=790.894 E(ELEC)=-22020.077 | | E(HARM)=0.000 E(CDIH)=14.545 E(NCS )=0.000 E(NOE )=66.026 | | 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 738204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9548.938 E(kin)=5328.370 temperature=302.108 | | Etotal =-14877.307 grad(E)=26.737 E(BOND)=1866.124 E(ANGL)=1433.649 | | E(DIHE)=2887.641 E(IMPR)=259.297 E(VDW )=854.623 E(ELEC)=-22256.096 | | E(HARM)=0.000 E(CDIH)=11.581 E(NCS )=0.000 E(NOE )=65.872 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9362.914 E(kin)=5357.705 temperature=303.771 | | Etotal =-14720.618 grad(E)=26.897 E(BOND)=1923.040 E(ANGL)=1447.488 | | E(DIHE)=2890.682 E(IMPR)=307.809 E(VDW )=858.911 E(ELEC)=-22227.463 | | E(HARM)=0.000 E(CDIH)=13.999 E(NCS )=0.000 E(NOE )=64.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.293 E(kin)=52.928 temperature=3.001 | | Etotal =133.919 grad(E)=0.354 E(BOND)=33.696 E(ANGL)=42.682 | | E(DIHE)=7.778 E(IMPR)=29.096 E(VDW )=30.311 E(ELEC)=91.503 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=4.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9632.053 E(kin)=5338.815 temperature=302.700 | | Etotal =-14970.868 grad(E)=26.411 E(BOND)=1838.280 E(ANGL)=1415.538 | | E(DIHE)=2906.110 E(IMPR)=285.826 E(VDW )=938.822 E(ELEC)=-22428.325 | | E(HARM)=0.000 E(CDIH)=8.912 E(NCS )=0.000 E(NOE )=63.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9588.111 E(kin)=5300.801 temperature=300.545 | | Etotal =-14888.912 grad(E)=26.647 E(BOND)=1898.738 E(ANGL)=1432.251 | | E(DIHE)=2900.989 E(IMPR)=279.088 E(VDW )=832.654 E(ELEC)=-22312.004 | | E(HARM)=0.000 E(CDIH)=12.000 E(NCS )=0.000 E(NOE )=67.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.820 E(kin)=27.435 temperature=1.555 | | Etotal =39.632 grad(E)=0.254 E(BOND)=28.810 E(ANGL)=25.694 | | E(DIHE)=9.394 E(IMPR)=11.824 E(VDW )=40.744 E(ELEC)=64.523 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=7.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9475.512 E(kin)=5329.253 temperature=302.158 | | Etotal =-14804.765 grad(E)=26.772 E(BOND)=1910.889 E(ANGL)=1439.870 | | E(DIHE)=2895.835 E(IMPR)=293.448 E(VDW )=845.782 E(ELEC)=-22269.733 | | E(HARM)=0.000 E(CDIH)=13.000 E(NCS )=0.000 E(NOE )=66.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.653 E(kin)=50.858 temperature=2.884 | | Etotal =129.743 grad(E)=0.333 E(BOND)=33.621 E(ANGL)=36.042 | | E(DIHE)=10.046 E(IMPR)=26.447 E(VDW )=38.233 E(ELEC)=89.748 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=6.022 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 739146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9725.542 E(kin)=5306.455 temperature=300.865 | | Etotal =-15031.997 grad(E)=26.136 E(BOND)=1829.347 E(ANGL)=1402.941 | | E(DIHE)=2897.912 E(IMPR)=279.198 E(VDW )=821.831 E(ELEC)=-22330.541 | | E(HARM)=0.000 E(CDIH)=12.198 E(NCS )=0.000 E(NOE )=55.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9689.370 E(kin)=5301.348 temperature=300.576 | | Etotal =-14990.718 grad(E)=26.505 E(BOND)=1888.125 E(ANGL)=1409.256 | | E(DIHE)=2892.128 E(IMPR)=285.381 E(VDW )=909.921 E(ELEC)=-22453.079 | | E(HARM)=0.000 E(CDIH)=11.108 E(NCS )=0.000 E(NOE )=66.441 | | 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)=19.622 E(kin)=29.839 temperature=1.692 | | Etotal =32.101 grad(E)=0.245 E(BOND)=27.911 E(ANGL)=24.145 | | E(DIHE)=7.104 E(IMPR)=12.337 E(VDW )=35.328 E(ELEC)=44.735 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=7.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9546.798 E(kin)=5319.951 temperature=301.630 | | Etotal =-14866.750 grad(E)=26.683 E(BOND)=1903.301 E(ANGL)=1429.665 | | E(DIHE)=2894.600 E(IMPR)=290.759 E(VDW )=867.162 E(ELEC)=-22330.848 | | E(HARM)=0.000 E(CDIH)=12.369 E(NCS )=0.000 E(NOE )=66.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.472 E(kin)=46.842 temperature=2.656 | | Etotal =138.743 grad(E)=0.331 E(BOND)=33.592 E(ANGL)=35.617 | | E(DIHE)=9.336 E(IMPR)=23.054 E(VDW )=48.008 E(ELEC)=116.220 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=6.369 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9640.614 E(kin)=5328.615 temperature=302.122 | | Etotal =-14969.229 grad(E)=26.460 E(BOND)=1879.616 E(ANGL)=1416.334 | | E(DIHE)=2883.133 E(IMPR)=279.860 E(VDW )=909.283 E(ELEC)=-22417.247 | | E(HARM)=0.000 E(CDIH)=11.584 E(NCS )=0.000 E(NOE )=68.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9656.849 E(kin)=5281.864 temperature=299.471 | | Etotal =-14938.713 grad(E)=26.533 E(BOND)=1893.995 E(ANGL)=1425.025 | | E(DIHE)=2888.063 E(IMPR)=291.108 E(VDW )=848.454 E(ELEC)=-22362.755 | | E(HARM)=0.000 E(CDIH)=14.381 E(NCS )=0.000 E(NOE )=63.015 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.765 E(kin)=24.889 temperature=1.411 | | Etotal =29.892 grad(E)=0.205 E(BOND)=31.536 E(ANGL)=19.912 | | E(DIHE)=7.244 E(IMPR)=13.498 E(VDW )=44.246 E(ELEC)=50.202 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=7.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9574.311 E(kin)=5310.429 temperature=301.091 | | Etotal =-14884.740 grad(E)=26.646 E(BOND)=1900.975 E(ANGL)=1428.505 | | E(DIHE)=2892.965 E(IMPR)=290.847 E(VDW )=862.485 E(ELEC)=-22338.825 | | E(HARM)=0.000 E(CDIH)=12.872 E(NCS )=0.000 E(NOE )=65.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.520 E(kin)=45.525 temperature=2.581 | | Etotal =125.027 grad(E)=0.312 E(BOND)=33.334 E(ANGL)=32.475 | | E(DIHE)=9.301 E(IMPR)=21.076 E(VDW )=47.787 E(ELEC)=104.648 | | E(HARM)=0.000 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=6.769 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 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: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 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: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 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: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 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: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 119 atoms have been selected out of 5917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : 0.00375 0.01403 0.00855 ang. mom. [amu A/ps] : 219212.45951-153703.15278 54559.00442 kin. ener. [Kcal/mol] : 0.10045 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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)=-10105.261 E(kin)=4761.742 temperature=269.981 | | Etotal =-14867.003 grad(E)=26.646 E(BOND)=1847.198 E(ANGL)=1457.746 | | E(DIHE)=2883.133 E(IMPR)=373.092 E(VDW )=909.283 E(ELEC)=-22417.247 | | E(HARM)=0.000 E(CDIH)=11.584 E(NCS )=0.000 E(NOE )=68.207 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10414.213 E(kin)=4846.413 temperature=274.782 | | Etotal =-15260.626 grad(E)=25.737 E(BOND)=1762.867 E(ANGL)=1412.322 | | E(DIHE)=2905.826 E(IMPR)=279.917 E(VDW )=791.915 E(ELEC)=-22485.987 | | E(HARM)=0.000 E(CDIH)=14.718 E(NCS )=0.000 E(NOE )=57.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10262.147 E(kin)=4889.265 temperature=277.211 | | Etotal =-15151.412 grad(E)=26.010 E(BOND)=1832.635 E(ANGL)=1388.842 | | E(DIHE)=2888.554 E(IMPR)=283.203 E(VDW )=810.275 E(ELEC)=-22434.848 | | E(HARM)=0.000 E(CDIH)=15.105 E(NCS )=0.000 E(NOE )=64.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.204 E(kin)=40.225 temperature=2.281 | | Etotal =109.877 grad(E)=0.268 E(BOND)=48.614 E(ANGL)=21.081 | | E(DIHE)=6.208 E(IMPR)=23.058 E(VDW )=35.627 E(ELEC)=45.912 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=7.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10584.631 E(kin)=4880.780 temperature=276.730 | | Etotal =-15465.412 grad(E)=25.451 E(BOND)=1783.760 E(ANGL)=1305.609 | | E(DIHE)=2898.025 E(IMPR)=259.690 E(VDW )=847.197 E(ELEC)=-22649.648 | | E(HARM)=0.000 E(CDIH)=15.235 E(NCS )=0.000 E(NOE )=74.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10507.690 E(kin)=4871.671 temperature=276.214 | | Etotal =-15379.361 grad(E)=25.677 E(BOND)=1803.274 E(ANGL)=1352.779 | | E(DIHE)=2898.668 E(IMPR)=266.413 E(VDW )=834.578 E(ELEC)=-22616.259 | | E(HARM)=0.000 E(CDIH)=10.641 E(NCS )=0.000 E(NOE )=70.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.978 E(kin)=34.540 temperature=1.958 | | Etotal =59.691 grad(E)=0.247 E(BOND)=47.678 E(ANGL)=27.776 | | E(DIHE)=7.492 E(IMPR)=10.107 E(VDW )=36.860 E(ELEC)=67.898 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=5.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10384.919 E(kin)=4880.468 temperature=276.713 | | Etotal =-15265.387 grad(E)=25.844 E(BOND)=1817.955 E(ANGL)=1370.810 | | E(DIHE)=2893.611 E(IMPR)=274.808 E(VDW )=822.426 E(ELEC)=-22525.553 | | E(HARM)=0.000 E(CDIH)=12.873 E(NCS )=0.000 E(NOE )=67.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.612 E(kin)=38.509 temperature=2.183 | | Etotal =144.250 grad(E)=0.307 E(BOND)=50.337 E(ANGL)=30.546 | | E(DIHE)=8.539 E(IMPR)=19.682 E(VDW )=38.231 E(ELEC)=107.641 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=7.431 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10718.245 E(kin)=4898.717 temperature=277.747 | | Etotal =-15616.962 grad(E)=25.256 E(BOND)=1804.488 E(ANGL)=1293.374 | | E(DIHE)=2865.656 E(IMPR)=263.683 E(VDW )=913.154 E(ELEC)=-22846.548 | | E(HARM)=0.000 E(CDIH)=16.303 E(NCS )=0.000 E(NOE )=72.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10659.327 E(kin)=4867.287 temperature=275.965 | | Etotal =-15526.614 grad(E)=25.469 E(BOND)=1795.539 E(ANGL)=1325.348 | | E(DIHE)=2883.596 E(IMPR)=260.137 E(VDW )=893.238 E(ELEC)=-22764.126 | | E(HARM)=0.000 E(CDIH)=12.973 E(NCS )=0.000 E(NOE )=66.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.679 E(kin)=38.501 temperature=2.183 | | Etotal =61.834 grad(E)=0.175 E(BOND)=37.897 E(ANGL)=29.919 | | E(DIHE)=8.820 E(IMPR)=8.460 E(VDW )=16.845 E(ELEC)=66.798 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=4.675 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10476.388 E(kin)=4876.074 temperature=276.464 | | Etotal =-15352.462 grad(E)=25.719 E(BOND)=1810.483 E(ANGL)=1355.656 | | E(DIHE)=2890.273 E(IMPR)=269.918 E(VDW )=846.030 E(ELEC)=-22605.077 | | E(HARM)=0.000 E(CDIH)=12.906 E(NCS )=0.000 E(NOE )=67.349 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.600 E(kin)=39.004 temperature=2.211 | | Etotal =174.100 grad(E)=0.323 E(BOND)=47.745 E(ANGL)=37.145 | | E(DIHE)=9.840 E(IMPR)=18.165 E(VDW )=46.726 E(ELEC)=147.851 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=6.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10735.229 E(kin)=4828.987 temperature=273.794 | | Etotal =-15564.216 grad(E)=25.672 E(BOND)=1864.308 E(ANGL)=1306.923 | | E(DIHE)=2865.409 E(IMPR)=274.285 E(VDW )=935.496 E(ELEC)=-22886.575 | | E(HARM)=0.000 E(CDIH)=9.899 E(NCS )=0.000 E(NOE )=66.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10760.094 E(kin)=4851.599 temperature=275.076 | | Etotal =-15611.693 grad(E)=25.359 E(BOND)=1786.257 E(ANGL)=1315.347 | | E(DIHE)=2869.605 E(IMPR)=271.269 E(VDW )=940.205 E(ELEC)=-22878.240 | | E(HARM)=0.000 E(CDIH)=14.454 E(NCS )=0.000 E(NOE )=69.410 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.685 E(kin)=33.000 temperature=1.871 | | Etotal =36.344 grad(E)=0.222 E(BOND)=43.021 E(ANGL)=24.555 | | E(DIHE)=6.285 E(IMPR)=11.975 E(VDW )=33.956 E(ELEC)=35.810 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=3.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10547.315 E(kin)=4869.955 temperature=276.117 | | Etotal =-15417.270 grad(E)=25.629 E(BOND)=1804.426 E(ANGL)=1345.579 | | E(DIHE)=2885.106 E(IMPR)=270.255 E(VDW )=869.574 E(ELEC)=-22673.368 | | E(HARM)=0.000 E(CDIH)=13.293 E(NCS )=0.000 E(NOE )=67.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=199.150 E(kin)=39.059 temperature=2.215 | | Etotal =188.848 grad(E)=0.339 E(BOND)=47.775 E(ANGL)=38.603 | | E(DIHE)=12.751 E(IMPR)=16.842 E(VDW )=59.905 E(ELEC)=175.232 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=6.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 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: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 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: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 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: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 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: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 119 atoms have been selected out of 5917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : 0.00110 0.00335 0.01764 ang. mom. [amu A/ps] : -50713.74931 141138.19677-180740.08553 kin. ener. [Kcal/mol] : 0.11437 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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)=-11003.154 E(kin)=4459.188 temperature=252.827 | | Etotal =-15462.342 grad(E)=26.019 E(BOND)=1834.589 E(ANGL)=1347.673 | | E(DIHE)=2865.409 E(IMPR)=365.127 E(VDW )=935.496 E(ELEC)=-22886.575 | | E(HARM)=0.000 E(CDIH)=9.899 E(NCS )=0.000 E(NOE )=66.039 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11602.612 E(kin)=4433.764 temperature=251.385 | | Etotal =-16036.377 grad(E)=24.744 E(BOND)=1714.035 E(ANGL)=1255.556 | | E(DIHE)=2863.315 E(IMPR)=268.944 E(VDW )=897.374 E(ELEC)=-23117.572 | | E(HARM)=0.000 E(CDIH)=12.873 E(NCS )=0.000 E(NOE )=69.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11357.209 E(kin)=4482.015 temperature=254.121 | | Etotal =-15839.224 grad(E)=25.105 E(BOND)=1715.932 E(ANGL)=1268.472 | | E(DIHE)=2873.607 E(IMPR)=273.809 E(VDW )=910.474 E(ELEC)=-22965.589 | | E(HARM)=0.000 E(CDIH)=14.706 E(NCS )=0.000 E(NOE )=69.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.694 E(kin)=33.282 temperature=1.887 | | Etotal =154.213 grad(E)=0.317 E(BOND)=37.661 E(ANGL)=35.001 | | E(DIHE)=6.854 E(IMPR)=20.106 E(VDW )=29.955 E(ELEC)=66.863 | | E(HARM)=0.000 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=2.669 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11743.369 E(kin)=4385.599 temperature=248.655 | | Etotal =-16128.968 grad(E)=24.566 E(BOND)=1719.180 E(ANGL)=1233.169 | | E(DIHE)=2872.715 E(IMPR)=267.636 E(VDW )=1060.019 E(ELEC)=-23365.957 | | E(HARM)=0.000 E(CDIH)=13.517 E(NCS )=0.000 E(NOE )=70.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11687.500 E(kin)=4424.993 temperature=250.888 | | Etotal =-16112.493 grad(E)=24.660 E(BOND)=1694.960 E(ANGL)=1236.941 | | E(DIHE)=2875.693 E(IMPR)=255.173 E(VDW )=1021.338 E(ELEC)=-23277.205 | | E(HARM)=0.000 E(CDIH)=12.943 E(NCS )=0.000 E(NOE )=67.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.075 E(kin)=23.911 temperature=1.356 | | Etotal =40.643 grad(E)=0.128 E(BOND)=29.744 E(ANGL)=23.046 | | E(DIHE)=7.393 E(IMPR)=13.999 E(VDW )=57.642 E(ELEC)=81.338 | | E(HARM)=0.000 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=3.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11522.355 E(kin)=4453.504 temperature=252.505 | | Etotal =-15975.859 grad(E)=24.882 E(BOND)=1705.446 E(ANGL)=1252.706 | | E(DIHE)=2874.650 E(IMPR)=264.491 E(VDW )=965.906 E(ELEC)=-23121.397 | | E(HARM)=0.000 E(CDIH)=13.824 E(NCS )=0.000 E(NOE )=68.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=208.688 E(kin)=40.652 temperature=2.305 | | Etotal =177.160 grad(E)=0.328 E(BOND)=35.518 E(ANGL)=33.565 | | E(DIHE)=7.204 E(IMPR)=19.671 E(VDW )=71.991 E(ELEC)=172.683 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=3.003 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11748.011 E(kin)=4374.948 temperature=248.051 | | Etotal =-16122.959 grad(E)=24.527 E(BOND)=1722.771 E(ANGL)=1250.693 | | E(DIHE)=2886.096 E(IMPR)=241.778 E(VDW )=1057.429 E(ELEC)=-23358.332 | | E(HARM)=0.000 E(CDIH)=11.036 E(NCS )=0.000 E(NOE )=65.571 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11754.972 E(kin)=4409.357 temperature=250.002 | | Etotal =-16164.329 grad(E)=24.584 E(BOND)=1685.514 E(ANGL)=1230.736 | | E(DIHE)=2880.914 E(IMPR)=257.497 E(VDW )=1041.513 E(ELEC)=-23338.500 | | E(HARM)=0.000 E(CDIH)=10.842 E(NCS )=0.000 E(NOE )=67.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.242 E(kin)=25.699 temperature=1.457 | | Etotal =28.134 grad(E)=0.200 E(BOND)=26.097 E(ANGL)=17.978 | | E(DIHE)=8.634 E(IMPR)=15.202 E(VDW )=21.104 E(ELEC)=21.088 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=2.914 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11599.894 E(kin)=4438.789 temperature=251.670 | | Etotal =-16038.682 grad(E)=24.783 E(BOND)=1698.802 E(ANGL)=1245.383 | | E(DIHE)=2876.738 E(IMPR)=262.160 E(VDW )=991.108 E(ELEC)=-23193.765 | | E(HARM)=0.000 E(CDIH)=12.830 E(NCS )=0.000 E(NOE )=68.061 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=202.773 E(kin)=41.892 temperature=2.375 | | Etotal =170.532 grad(E)=0.324 E(BOND)=34.005 E(ANGL)=31.082 | | E(DIHE)=8.256 E(IMPR)=18.597 E(VDW )=69.813 E(ELEC)=174.648 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=3.042 | | 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 749456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11855.093 E(kin)=4396.540 temperature=249.275 | | Etotal =-16251.634 grad(E)=24.566 E(BOND)=1710.464 E(ANGL)=1243.511 | | E(DIHE)=2891.401 E(IMPR)=249.744 E(VDW )=1107.033 E(ELEC)=-23530.740 | | E(HARM)=0.000 E(CDIH)=12.717 E(NCS )=0.000 E(NOE )=64.236 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11787.321 E(kin)=4423.619 temperature=250.810 | | Etotal =-16210.940 grad(E)=24.528 E(BOND)=1691.734 E(ANGL)=1238.800 | | E(DIHE)=2883.961 E(IMPR)=242.430 E(VDW )=1045.690 E(ELEC)=-23389.144 | | E(HARM)=0.000 E(CDIH)=11.863 E(NCS )=0.000 E(NOE )=63.726 | | 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 50 steps ----------------------- | E(kin)+E(total)=52.379 E(kin)=27.392 temperature=1.553 | | Etotal =59.210 grad(E)=0.153 E(BOND)=28.834 E(ANGL)=22.484 | | E(DIHE)=8.575 E(IMPR)=10.899 E(VDW )=34.799 E(ELEC)=74.553 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=5.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11646.751 E(kin)=4434.996 temperature=251.455 | | Etotal =-16081.747 grad(E)=24.719 E(BOND)=1697.035 E(ANGL)=1243.737 | | E(DIHE)=2878.544 E(IMPR)=257.227 E(VDW )=1004.754 E(ELEC)=-23242.609 | | E(HARM)=0.000 E(CDIH)=12.589 E(NCS )=0.000 E(NOE )=66.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.218 E(kin)=39.331 temperature=2.230 | | Etotal =168.080 grad(E)=0.311 E(BOND)=32.931 E(ANGL)=29.310 | | E(DIHE)=8.904 E(IMPR)=19.028 E(VDW )=67.207 E(ELEC)=177.267 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=4.262 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 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: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 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: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 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: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 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: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 119 atoms have been selected out of 5917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : 0.02272 -0.00070 -0.00749 ang. mom. [amu A/ps] : -10223.26027 36419.86339 5952.32701 kin. ener. [Kcal/mol] : 0.20244 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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)=-12119.307 E(kin)=4041.385 temperature=229.138 | | Etotal =-16160.692 grad(E)=25.002 E(BOND)=1684.729 E(ANGL)=1281.042 | | E(DIHE)=2891.401 E(IMPR)=328.890 E(VDW )=1107.033 E(ELEC)=-23530.740 | | E(HARM)=0.000 E(CDIH)=12.717 E(NCS )=0.000 E(NOE )=64.236 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12742.865 E(kin)=3982.443 temperature=225.796 | | Etotal =-16725.308 grad(E)=23.870 E(BOND)=1642.824 E(ANGL)=1130.121 | | E(DIHE)=2894.068 E(IMPR)=228.654 E(VDW )=1108.802 E(ELEC)=-23803.031 | | E(HARM)=0.000 E(CDIH)=12.759 E(NCS )=0.000 E(NOE )=60.495 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12515.659 E(kin)=4043.832 temperature=229.277 | | Etotal =-16559.491 grad(E)=24.126 E(BOND)=1629.632 E(ANGL)=1166.310 | | E(DIHE)=2887.752 E(IMPR)=248.486 E(VDW )=1080.213 E(ELEC)=-23645.879 | | E(HARM)=0.000 E(CDIH)=11.264 E(NCS )=0.000 E(NOE )=62.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=184.006 E(kin)=44.231 temperature=2.508 | | Etotal =150.152 grad(E)=0.310 E(BOND)=41.183 E(ANGL)=28.165 | | E(DIHE)=5.824 E(IMPR)=18.411 E(VDW )=23.453 E(ELEC)=81.565 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=3.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12839.760 E(kin)=3966.092 temperature=224.869 | | Etotal =-16805.852 grad(E)=23.536 E(BOND)=1658.550 E(ANGL)=1117.877 | | E(DIHE)=2879.175 E(IMPR)=247.243 E(VDW )=1139.642 E(ELEC)=-23927.479 | | E(HARM)=0.000 E(CDIH)=10.283 E(NCS )=0.000 E(NOE )=68.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12782.218 E(kin)=3978.913 temperature=225.596 | | Etotal =-16761.130 grad(E)=23.742 E(BOND)=1603.183 E(ANGL)=1125.427 | | E(DIHE)=2880.209 E(IMPR)=240.985 E(VDW )=1116.561 E(ELEC)=-23805.645 | | E(HARM)=0.000 E(CDIH)=10.253 E(NCS )=0.000 E(NOE )=67.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.974 E(kin)=24.567 temperature=1.393 | | Etotal =39.255 grad(E)=0.159 E(BOND)=37.063 E(ANGL)=16.286 | | E(DIHE)=8.320 E(IMPR)=9.232 E(VDW )=8.298 E(ELEC)=40.838 | | E(HARM)=0.000 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=3.001 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12648.938 E(kin)=4011.372 temperature=227.437 | | Etotal =-16660.311 grad(E)=23.934 E(BOND)=1616.408 E(ANGL)=1145.869 | | E(DIHE)=2883.981 E(IMPR)=244.736 E(VDW )=1098.387 E(ELEC)=-23725.762 | | E(HARM)=0.000 E(CDIH)=10.759 E(NCS )=0.000 E(NOE )=65.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=187.383 E(kin)=48.307 temperature=2.739 | | Etotal =149.023 grad(E)=0.312 E(BOND)=41.349 E(ANGL)=30.775 | | E(DIHE)=8.112 E(IMPR)=15.038 E(VDW )=25.293 E(ELEC)=102.673 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=4.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12896.298 E(kin)=3975.380 temperature=225.396 | | Etotal =-16871.679 grad(E)=23.616 E(BOND)=1627.096 E(ANGL)=1105.795 | | E(DIHE)=2873.521 E(IMPR)=241.228 E(VDW )=1169.945 E(ELEC)=-23976.347 | | E(HARM)=0.000 E(CDIH)=11.315 E(NCS )=0.000 E(NOE )=75.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12856.306 E(kin)=3976.431 temperature=225.456 | | Etotal =-16832.737 grad(E)=23.611 E(BOND)=1606.230 E(ANGL)=1123.843 | | E(DIHE)=2873.008 E(IMPR)=235.727 E(VDW )=1156.226 E(ELEC)=-23906.672 | | E(HARM)=0.000 E(CDIH)=9.655 E(NCS )=0.000 E(NOE )=69.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.716 E(kin)=21.499 temperature=1.219 | | Etotal =28.233 grad(E)=0.178 E(BOND)=33.068 E(ANGL)=20.581 | | E(DIHE)=5.088 E(IMPR)=8.817 E(VDW )=18.836 E(ELEC)=40.626 | | E(HARM)=0.000 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=7.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12718.061 E(kin)=3999.725 temperature=226.776 | | Etotal =-16717.786 grad(E)=23.826 E(BOND)=1613.015 E(ANGL)=1138.527 | | E(DIHE)=2880.323 E(IMPR)=241.733 E(VDW )=1117.667 E(ELEC)=-23786.066 | | E(HARM)=0.000 E(CDIH)=10.391 E(NCS )=0.000 E(NOE )=66.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.733 E(kin)=44.510 temperature=2.524 | | Etotal =147.234 grad(E)=0.314 E(BOND)=39.081 E(ANGL)=29.672 | | E(DIHE)=8.902 E(IMPR)=13.954 E(VDW )=35.891 E(ELEC)=121.864 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=5.708 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12850.005 E(kin)=4004.454 temperature=227.044 | | Etotal =-16854.459 grad(E)=23.593 E(BOND)=1641.472 E(ANGL)=1149.800 | | E(DIHE)=2865.182 E(IMPR)=237.490 E(VDW )=1200.082 E(ELEC)=-24021.428 | | E(HARM)=0.000 E(CDIH)=11.877 E(NCS )=0.000 E(NOE )=61.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12873.959 E(kin)=3963.084 temperature=224.699 | | Etotal =-16837.043 grad(E)=23.596 E(BOND)=1598.784 E(ANGL)=1139.943 | | E(DIHE)=2880.188 E(IMPR)=238.772 E(VDW )=1162.131 E(ELEC)=-23932.332 | | E(HARM)=0.000 E(CDIH)=11.915 E(NCS )=0.000 E(NOE )=63.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.826 E(kin)=23.588 temperature=1.337 | | Etotal =24.714 grad(E)=0.174 E(BOND)=40.118 E(ANGL)=20.091 | | E(DIHE)=7.513 E(IMPR)=8.878 E(VDW )=27.302 E(ELEC)=49.141 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=7.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12757.035 E(kin)=3990.565 temperature=226.257 | | Etotal =-16747.600 grad(E)=23.769 E(BOND)=1609.457 E(ANGL)=1138.881 | | E(DIHE)=2880.289 E(IMPR)=240.993 E(VDW )=1128.783 E(ELEC)=-23822.632 | | E(HARM)=0.000 E(CDIH)=10.772 E(NCS )=0.000 E(NOE )=65.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.372 E(kin)=43.320 temperature=2.456 | | Etotal =138.122 grad(E)=0.302 E(BOND)=39.823 E(ANGL)=27.597 | | E(DIHE)=8.576 E(IMPR)=12.938 E(VDW )=39.028 E(ELEC)=125.512 | | E(HARM)=0.000 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=6.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 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: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 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: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 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: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 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: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 119 atoms have been selected out of 5917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : 0.00033 -0.00152 -0.03577 ang. mom. [amu A/ps] : 2677.19529 73303.80458 -28790.83246 kin. ener. [Kcal/mol] : 0.45313 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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)=-13352.729 E(kin)=3466.732 temperature=196.557 | | Etotal =-16819.460 grad(E)=23.719 E(BOND)=1619.218 E(ANGL)=1188.024 | | E(DIHE)=2865.182 E(IMPR)=256.519 E(VDW )=1200.082 E(ELEC)=-24021.428 | | E(HARM)=0.000 E(CDIH)=11.877 E(NCS )=0.000 E(NOE )=61.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13790.082 E(kin)=3562.129 temperature=201.966 | | Etotal =-17352.211 grad(E)=22.406 E(BOND)=1550.276 E(ANGL)=1018.002 | | E(DIHE)=2874.635 E(IMPR)=212.370 E(VDW )=1174.752 E(ELEC)=-24258.671 | | E(HARM)=0.000 E(CDIH)=10.232 E(NCS )=0.000 E(NOE )=66.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13592.495 E(kin)=3582.543 temperature=203.123 | | Etotal =-17175.038 grad(E)=22.860 E(BOND)=1541.654 E(ANGL)=1063.725 | | E(DIHE)=2878.618 E(IMPR)=223.629 E(VDW )=1154.917 E(ELEC)=-24115.091 | | E(HARM)=0.000 E(CDIH)=10.861 E(NCS )=0.000 E(NOE )=66.651 | | 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 50 steps ----------------------- | E(kin)+E(total)=149.680 E(kin)=34.235 temperature=1.941 | | Etotal =142.676 grad(E)=0.359 E(BOND)=43.048 E(ANGL)=35.879 | | E(DIHE)=6.253 E(IMPR)=11.067 E(VDW )=17.830 E(ELEC)=105.563 | | E(HARM)=0.000 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=7.953 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13928.669 E(kin)=3532.751 temperature=200.300 | | Etotal =-17461.420 grad(E)=22.442 E(BOND)=1545.012 E(ANGL)=1009.517 | | E(DIHE)=2875.678 E(IMPR)=219.274 E(VDW )=1351.690 E(ELEC)=-24532.316 | | E(HARM)=0.000 E(CDIH)=10.730 E(NCS )=0.000 E(NOE )=58.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13866.134 E(kin)=3543.951 temperature=200.935 | | Etotal =-17410.085 grad(E)=22.440 E(BOND)=1515.409 E(ANGL)=1021.351 | | E(DIHE)=2876.513 E(IMPR)=220.177 E(VDW )=1241.131 E(ELEC)=-24359.693 | | E(HARM)=0.000 E(CDIH)=9.670 E(NCS )=0.000 E(NOE )=65.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.312 E(kin)=22.965 temperature=1.302 | | Etotal =46.200 grad(E)=0.191 E(BOND)=41.565 E(ANGL)=15.021 | | E(DIHE)=3.472 E(IMPR)=6.441 E(VDW )=65.693 E(ELEC)=107.315 | | E(HARM)=0.000 E(CDIH)=1.818 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 100 steps ----------------------------- | E(kin)+E(total)=-13729.314 E(kin)=3563.247 temperature=202.029 | | Etotal =-17292.561 grad(E)=22.650 E(BOND)=1528.531 E(ANGL)=1042.538 | | E(DIHE)=2877.565 E(IMPR)=221.903 E(VDW )=1198.024 E(ELEC)=-24237.392 | | E(HARM)=0.000 E(CDIH)=10.265 E(NCS )=0.000 E(NOE )=66.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.547 E(kin)=34.957 temperature=1.982 | | Etotal =158.295 grad(E)=0.356 E(BOND)=44.301 E(ANGL)=34.718 | | E(DIHE)=5.166 E(IMPR)=9.218 E(VDW )=64.614 E(ELEC)=162.134 | | E(HARM)=0.000 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=5.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13969.001 E(kin)=3537.179 temperature=200.551 | | Etotal =-17506.180 grad(E)=22.263 E(BOND)=1530.698 E(ANGL)=1009.234 | | E(DIHE)=2870.844 E(IMPR)=215.372 E(VDW )=1330.000 E(ELEC)=-24534.129 | | E(HARM)=0.000 E(CDIH)=9.617 E(NCS )=0.000 E(NOE )=62.185 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13956.845 E(kin)=3532.067 temperature=200.261 | | Etotal =-17488.912 grad(E)=22.326 E(BOND)=1518.981 E(ANGL)=1003.720 | | E(DIHE)=2870.021 E(IMPR)=212.601 E(VDW )=1366.938 E(ELEC)=-24536.126 | | E(HARM)=0.000 E(CDIH)=10.787 E(NCS )=0.000 E(NOE )=64.165 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.552 E(kin)=23.555 temperature=1.336 | | Etotal =25.553 grad(E)=0.108 E(BOND)=43.596 E(ANGL)=14.951 | | E(DIHE)=5.786 E(IMPR)=8.115 E(VDW )=14.890 E(ELEC)=42.267 | | E(HARM)=0.000 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=2.811 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13805.158 E(kin)=3552.854 temperature=201.440 | | Etotal =-17358.012 grad(E)=22.542 E(BOND)=1525.348 E(ANGL)=1029.599 | | E(DIHE)=2875.051 E(IMPR)=218.802 E(VDW )=1254.329 E(ELEC)=-24336.970 | | E(HARM)=0.000 E(CDIH)=10.439 E(NCS )=0.000 E(NOE )=65.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.277 E(kin)=34.867 temperature=1.977 | | Etotal =159.656 grad(E)=0.334 E(BOND)=44.297 E(ANGL)=34.827 | | E(DIHE)=6.450 E(IMPR)=9.891 E(VDW )=95.905 E(ELEC)=194.813 | | E(HARM)=0.000 E(CDIH)=2.002 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 | ------------------------------------------------------------------------------- NBONDS: found 763886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13923.886 E(kin)=3554.832 temperature=201.552 | | Etotal =-17478.718 grad(E)=22.091 E(BOND)=1526.278 E(ANGL)=995.808 | | E(DIHE)=2870.958 E(IMPR)=228.343 E(VDW )=1204.608 E(ELEC)=-24391.223 | | E(HARM)=0.000 E(CDIH)=14.323 E(NCS )=0.000 E(NOE )=72.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13967.289 E(kin)=3522.180 temperature=199.700 | | Etotal =-17489.469 grad(E)=22.299 E(BOND)=1504.879 E(ANGL)=1007.139 | | E(DIHE)=2872.585 E(IMPR)=213.043 E(VDW )=1261.522 E(ELEC)=-24427.582 | | E(HARM)=0.000 E(CDIH)=11.302 E(NCS )=0.000 E(NOE )=67.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.448 E(kin)=20.335 temperature=1.153 | | Etotal =29.844 grad(E)=0.127 E(BOND)=40.887 E(ANGL)=17.858 | | E(DIHE)=4.398 E(IMPR)=9.794 E(VDW )=33.081 E(ELEC)=55.651 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=5.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13845.691 E(kin)=3545.185 temperature=201.005 | | Etotal =-17390.876 grad(E)=22.481 E(BOND)=1520.231 E(ANGL)=1023.984 | | E(DIHE)=2874.434 E(IMPR)=217.362 E(VDW )=1256.127 E(ELEC)=-24359.623 | | E(HARM)=0.000 E(CDIH)=10.655 E(NCS )=0.000 E(NOE )=65.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.643 E(kin)=34.519 temperature=1.957 | | Etotal =150.268 grad(E)=0.314 E(BOND)=44.364 E(ANGL)=32.924 | | E(DIHE)=6.097 E(IMPR)=10.177 E(VDW )=84.744 E(ELEC)=175.436 | | E(HARM)=0.000 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=5.298 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 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: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 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: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 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: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 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: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 119 atoms have been selected out of 5917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : 0.00449 -0.00788 0.01058 ang. mom. [amu A/ps] :-130088.09671-136194.53544 -60280.62258 kin. ener. [Kcal/mol] : 0.06861 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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)=-14422.832 E(kin)=3033.326 temperature=171.983 | | Etotal =-17456.158 grad(E)=22.158 E(BOND)=1506.073 E(ANGL)=1028.379 | | E(DIHE)=2870.958 E(IMPR)=238.537 E(VDW )=1204.608 E(ELEC)=-24391.223 | | E(HARM)=0.000 E(CDIH)=14.323 E(NCS )=0.000 E(NOE )=72.186 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 765278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14866.351 E(kin)=3149.722 temperature=178.583 | | Etotal =-18016.072 grad(E)=20.673 E(BOND)=1452.359 E(ANGL)=914.452 | | E(DIHE)=2881.644 E(IMPR)=189.753 E(VDW )=1398.178 E(ELEC)=-24917.477 | | E(HARM)=0.000 E(CDIH)=7.504 E(NCS )=0.000 E(NOE )=57.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14658.569 E(kin)=3142.570 temperature=178.177 | | Etotal =-17801.139 grad(E)=21.258 E(BOND)=1433.639 E(ANGL)=937.553 | | E(DIHE)=2878.631 E(IMPR)=199.089 E(VDW )=1271.863 E(ELEC)=-24597.422 | | E(HARM)=0.000 E(CDIH)=11.106 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 50 steps ----------------------- | E(kin)+E(total)=134.695 E(kin)=27.775 temperature=1.575 | | Etotal =129.576 grad(E)=0.310 E(BOND)=29.662 E(ANGL)=24.168 | | E(DIHE)=4.228 E(IMPR)=9.599 E(VDW )=72.753 E(ELEC)=173.946 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=5.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14969.269 E(kin)=3089.671 temperature=175.178 | | Etotal =-18058.940 grad(E)=20.573 E(BOND)=1434.833 E(ANGL)=863.889 | | E(DIHE)=2878.902 E(IMPR)=196.977 E(VDW )=1370.625 E(ELEC)=-24877.028 | | E(HARM)=0.000 E(CDIH)=8.172 E(NCS )=0.000 E(NOE )=64.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14931.298 E(kin)=3097.330 temperature=175.612 | | Etotal =-18028.628 grad(E)=20.815 E(BOND)=1418.047 E(ANGL)=899.886 | | E(DIHE)=2869.217 E(IMPR)=195.705 E(VDW )=1399.610 E(ELEC)=-24881.521 | | E(HARM)=0.000 E(CDIH)=8.902 E(NCS )=0.000 E(NOE )=61.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.341 E(kin)=23.374 temperature=1.325 | | Etotal =29.198 grad(E)=0.198 E(BOND)=26.298 E(ANGL)=18.704 | | E(DIHE)=6.563 E(IMPR)=7.691 E(VDW )=26.273 E(ELEC)=26.948 | | E(HARM)=0.000 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=3.610 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14794.934 E(kin)=3119.950 temperature=176.895 | | Etotal =-17914.884 grad(E)=21.037 E(BOND)=1425.843 E(ANGL)=918.719 | | E(DIHE)=2873.924 E(IMPR)=197.397 E(VDW )=1335.737 E(ELEC)=-24739.471 | | E(HARM)=0.000 E(CDIH)=10.004 E(NCS )=0.000 E(NOE )=62.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.295 E(kin)=34.213 temperature=1.940 | | Etotal =147.510 grad(E)=0.342 E(BOND)=29.094 E(ANGL)=28.665 | | E(DIHE)=7.255 E(IMPR)=8.860 E(VDW )=84.092 E(ELEC)=188.864 | | E(HARM)=0.000 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=5.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15022.270 E(kin)=3083.035 temperature=174.802 | | Etotal =-18105.305 grad(E)=20.733 E(BOND)=1414.955 E(ANGL)=899.197 | | E(DIHE)=2870.942 E(IMPR)=196.168 E(VDW )=1278.189 E(ELEC)=-24846.590 | | E(HARM)=0.000 E(CDIH)=10.366 E(NCS )=0.000 E(NOE )=71.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14986.168 E(kin)=3093.623 temperature=175.402 | | Etotal =-18079.791 grad(E)=20.737 E(BOND)=1399.015 E(ANGL)=896.849 | | E(DIHE)=2877.430 E(IMPR)=189.598 E(VDW )=1319.430 E(ELEC)=-24835.388 | | E(HARM)=0.000 E(CDIH)=8.379 E(NCS )=0.000 E(NOE )=64.896 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.174 E(kin)=22.264 temperature=1.262 | | Etotal =29.790 grad(E)=0.231 E(BOND)=22.323 E(ANGL)=20.707 | | E(DIHE)=6.472 E(IMPR)=6.560 E(VDW )=39.625 E(ELEC)=26.101 | | E(HARM)=0.000 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=3.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14858.678 E(kin)=3111.174 temperature=176.397 | | Etotal =-17969.853 grad(E)=20.937 E(BOND)=1416.900 E(ANGL)=911.429 | | E(DIHE)=2875.093 E(IMPR)=194.798 E(VDW )=1330.301 E(ELEC)=-24771.444 | | E(HARM)=0.000 E(CDIH)=9.462 E(NCS )=0.000 E(NOE )=63.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.998 E(kin)=33.161 temperature=1.880 | | Etotal =144.378 grad(E)=0.340 E(BOND)=29.839 E(ANGL)=28.231 | | E(DIHE)=7.196 E(IMPR)=8.955 E(VDW )=72.779 E(ELEC)=161.404 | | E(HARM)=0.000 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=4.666 | | 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 768587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15009.331 E(kin)=3078.577 temperature=174.549 | | Etotal =-18087.908 grad(E)=20.853 E(BOND)=1400.348 E(ANGL)=915.789 | | E(DIHE)=2870.728 E(IMPR)=188.068 E(VDW )=1320.647 E(ELEC)=-24855.357 | | E(HARM)=0.000 E(CDIH)=10.584 E(NCS )=0.000 E(NOE )=61.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15011.023 E(kin)=3085.195 temperature=174.924 | | Etotal =-18096.218 grad(E)=20.690 E(BOND)=1403.080 E(ANGL)=903.298 | | E(DIHE)=2870.592 E(IMPR)=191.173 E(VDW )=1335.324 E(ELEC)=-24876.122 | | E(HARM)=0.000 E(CDIH)=10.825 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 50 steps ----------------------- | E(kin)+E(total)=10.051 E(kin)=18.144 temperature=1.029 | | Etotal =19.610 grad(E)=0.161 E(BOND)=28.002 E(ANGL)=17.207 | | E(DIHE)=3.192 E(IMPR)=6.574 E(VDW )=29.628 E(ELEC)=32.487 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=9.642 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14896.765 E(kin)=3104.680 temperature=176.029 | | Etotal =-18001.444 grad(E)=20.875 E(BOND)=1413.445 E(ANGL)=909.396 | | E(DIHE)=2873.967 E(IMPR)=193.891 E(VDW )=1331.557 E(ELEC)=-24797.613 | | E(HARM)=0.000 E(CDIH)=9.803 E(NCS )=0.000 E(NOE )=64.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.679 E(kin)=32.149 temperature=1.823 | | Etotal =136.836 grad(E)=0.323 E(BOND)=29.994 E(ANGL)=26.156 | | E(DIHE)=6.722 E(IMPR)=8.568 E(VDW )=64.782 E(ELEC)=147.841 | | E(HARM)=0.000 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=6.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 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: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 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: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 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: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 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: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 119 atoms have been selected out of 5917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : -0.00624 0.01011 -0.03278 ang. mom. [amu A/ps] : 52442.47934 31383.14407 128578.93640 kin. ener. [Kcal/mol] : 0.42991 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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)=-15387.340 E(kin)=2671.278 temperature=151.456 | | Etotal =-18058.619 grad(E)=20.985 E(BOND)=1389.832 E(ANGL)=948.194 | | E(DIHE)=2870.728 E(IMPR)=195.469 E(VDW )=1320.647 E(ELEC)=-24855.357 | | E(HARM)=0.000 E(CDIH)=10.584 E(NCS )=0.000 E(NOE )=61.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15886.558 E(kin)=2673.918 temperature=151.606 | | Etotal =-18560.476 grad(E)=19.608 E(BOND)=1321.264 E(ANGL)=828.128 | | E(DIHE)=2871.364 E(IMPR)=174.791 E(VDW )=1410.825 E(ELEC)=-25244.125 | | E(HARM)=0.000 E(CDIH)=9.977 E(NCS )=0.000 E(NOE )=67.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15690.439 E(kin)=2706.248 temperature=153.439 | | Etotal =-18396.687 grad(E)=20.025 E(BOND)=1341.695 E(ANGL)=852.896 | | E(DIHE)=2869.064 E(IMPR)=180.462 E(VDW )=1365.170 E(ELEC)=-25078.802 | | E(HARM)=0.000 E(CDIH)=9.839 E(NCS )=0.000 E(NOE )=62.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.739 E(kin)=33.153 temperature=1.880 | | Etotal =123.614 grad(E)=0.295 E(BOND)=30.933 E(ANGL)=26.961 | | E(DIHE)=4.197 E(IMPR)=8.579 E(VDW )=28.237 E(ELEC)=124.427 | | E(HARM)=0.000 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=4.909 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16007.176 E(kin)=2643.521 temperature=149.882 | | Etotal =-18650.698 grad(E)=19.352 E(BOND)=1343.029 E(ANGL)=777.243 | | E(DIHE)=2877.792 E(IMPR)=173.433 E(VDW )=1526.007 E(ELEC)=-25418.678 | | E(HARM)=0.000 E(CDIH)=8.427 E(NCS )=0.000 E(NOE )=62.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15952.121 E(kin)=2659.484 temperature=150.787 | | Etotal =-18611.605 grad(E)=19.561 E(BOND)=1320.167 E(ANGL)=808.861 | | E(DIHE)=2876.210 E(IMPR)=171.282 E(VDW )=1477.004 E(ELEC)=-25340.975 | | E(HARM)=0.000 E(CDIH)=9.676 E(NCS )=0.000 E(NOE )=66.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.684 E(kin)=17.699 temperature=1.004 | | Etotal =39.201 grad(E)=0.182 E(BOND)=27.720 E(ANGL)=17.281 | | E(DIHE)=3.939 E(IMPR)=5.579 E(VDW )=44.340 E(ELEC)=71.574 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=4.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15821.280 E(kin)=2682.866 temperature=152.113 | | Etotal =-18504.146 grad(E)=19.793 E(BOND)=1330.931 E(ANGL)=830.878 | | E(DIHE)=2872.637 E(IMPR)=175.872 E(VDW )=1421.087 E(ELEC)=-25209.888 | | E(HARM)=0.000 E(CDIH)=9.758 E(NCS )=0.000 E(NOE )=64.579 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.669 E(kin)=35.396 temperature=2.007 | | Etotal =141.266 grad(E)=0.338 E(BOND)=31.281 E(ANGL)=31.584 | | E(DIHE)=5.416 E(IMPR)=8.569 E(VDW )=67.145 E(ELEC)=165.790 | | E(HARM)=0.000 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=5.014 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 774424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16041.432 E(kin)=2670.621 temperature=151.419 | | Etotal =-18712.053 grad(E)=19.253 E(BOND)=1314.585 E(ANGL)=816.581 | | E(DIHE)=2874.841 E(IMPR)=168.167 E(VDW )=1571.333 E(ELEC)=-25523.390 | | E(HARM)=0.000 E(CDIH)=11.040 E(NCS )=0.000 E(NOE )=54.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16020.881 E(kin)=2650.582 temperature=150.283 | | Etotal =-18671.463 grad(E)=19.434 E(BOND)=1314.006 E(ANGL)=806.135 | | E(DIHE)=2869.216 E(IMPR)=173.145 E(VDW )=1545.244 E(ELEC)=-25446.734 | | E(HARM)=0.000 E(CDIH)=9.131 E(NCS )=0.000 E(NOE )=58.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.002 E(kin)=15.484 temperature=0.878 | | Etotal =20.523 grad(E)=0.107 E(BOND)=25.420 E(ANGL)=14.928 | | E(DIHE)=5.744 E(IMPR)=6.091 E(VDW )=16.900 E(ELEC)=44.014 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=3.224 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15887.814 E(kin)=2672.104 temperature=151.503 | | Etotal =-18559.918 grad(E)=19.673 E(BOND)=1325.289 E(ANGL)=822.631 | | E(DIHE)=2871.497 E(IMPR)=174.963 E(VDW )=1462.473 E(ELEC)=-25288.837 | | E(HARM)=0.000 E(CDIH)=9.549 E(NCS )=0.000 E(NOE )=62.518 | | 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 150 steps ----------------------- | E(kin)+E(total)=166.988 E(kin)=33.864 temperature=1.920 | | Etotal =140.234 grad(E)=0.330 E(BOND)=30.518 E(ANGL)=29.586 | | E(DIHE)=5.758 E(IMPR)=7.935 E(VDW )=80.786 E(ELEC)=177.301 | | E(HARM)=0.000 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=5.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16059.857 E(kin)=2615.192 temperature=148.276 | | Etotal =-18675.049 grad(E)=19.654 E(BOND)=1318.763 E(ANGL)=827.703 | | E(DIHE)=2875.562 E(IMPR)=170.791 E(VDW )=1489.141 E(ELEC)=-25432.394 | | E(HARM)=0.000 E(CDIH)=10.577 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)=-16048.085 E(kin)=2647.249 temperature=150.094 | | Etotal =-18695.334 grad(E)=19.366 E(BOND)=1299.151 E(ANGL)=802.979 | | E(DIHE)=2880.591 E(IMPR)=171.530 E(VDW )=1510.017 E(ELEC)=-25430.095 | | E(HARM)=0.000 E(CDIH)=8.161 E(NCS )=0.000 E(NOE )=62.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.858 E(kin)=20.212 temperature=1.146 | | Etotal =24.919 grad(E)=0.197 E(BOND)=26.591 E(ANGL)=14.559 | | E(DIHE)=3.222 E(IMPR)=6.207 E(VDW )=43.100 E(ELEC)=43.965 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=3.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15927.882 E(kin)=2665.891 temperature=151.151 | | Etotal =-18593.772 grad(E)=19.596 E(BOND)=1318.755 E(ANGL)=817.718 | | E(DIHE)=2873.770 E(IMPR)=174.105 E(VDW )=1474.359 E(ELEC)=-25324.152 | | E(HARM)=0.000 E(CDIH)=9.202 E(NCS )=0.000 E(NOE )=62.472 | | 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 200 steps ----------------------- | E(kin)+E(total)=160.602 E(kin)=32.834 temperature=1.862 | | Etotal =135.435 grad(E)=0.330 E(BOND)=31.676 E(ANGL)=27.963 | | E(DIHE)=6.555 E(IMPR)=7.686 E(VDW )=76.046 E(ELEC)=166.737 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=4.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 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: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 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: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 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: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 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: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 119 atoms have been selected out of 5917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : 0.00206 -0.01143 -0.01214 ang. mom. [amu A/ps] : -15887.85213 44570.47405 31958.78447 kin. ener. [Kcal/mol] : 0.09985 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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)=-16447.179 E(kin)=2192.567 temperature=124.314 | | Etotal =-18639.746 grad(E)=19.837 E(BOND)=1318.763 E(ANGL)=857.078 | | E(DIHE)=2875.562 E(IMPR)=176.719 E(VDW )=1489.141 E(ELEC)=-25432.394 | | E(HARM)=0.000 E(CDIH)=10.577 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 | ------------------------------------------------------------------------------- NBONDS: found 779152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16909.016 E(kin)=2225.997 temperature=126.210 | | Etotal =-19135.013 grad(E)=18.152 E(BOND)=1233.984 E(ANGL)=733.012 | | E(DIHE)=2874.501 E(IMPR)=155.788 E(VDW )=1562.940 E(ELEC)=-25758.690 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=54.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16739.439 E(kin)=2261.380 temperature=128.216 | | Etotal =-19000.819 grad(E)=18.373 E(BOND)=1235.382 E(ANGL)=744.939 | | E(DIHE)=2877.377 E(IMPR)=159.710 E(VDW )=1506.730 E(ELEC)=-25595.413 | | E(HARM)=0.000 E(CDIH)=9.412 E(NCS )=0.000 E(NOE )=61.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.782 E(kin)=37.491 temperature=2.126 | | Etotal =118.247 grad(E)=0.447 E(BOND)=27.122 E(ANGL)=31.543 | | E(DIHE)=4.943 E(IMPR)=4.870 E(VDW )=30.654 E(ELEC)=104.902 | | E(HARM)=0.000 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=3.823 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17017.794 E(kin)=2196.196 temperature=124.520 | | Etotal =-19213.990 grad(E)=17.880 E(BOND)=1232.072 E(ANGL)=706.567 | | E(DIHE)=2877.853 E(IMPR)=160.078 E(VDW )=1582.962 E(ELEC)=-25843.383 | | E(HARM)=0.000 E(CDIH)=7.224 E(NCS )=0.000 E(NOE )=62.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16986.563 E(kin)=2217.048 temperature=125.702 | | Etotal =-19203.611 grad(E)=17.897 E(BOND)=1219.594 E(ANGL)=711.374 | | E(DIHE)=2871.264 E(IMPR)=154.382 E(VDW )=1617.096 E(ELEC)=-25843.403 | | E(HARM)=0.000 E(CDIH)=7.612 E(NCS )=0.000 E(NOE )=58.471 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.566 E(kin)=21.841 temperature=1.238 | | Etotal =32.517 grad(E)=0.280 E(BOND)=30.433 E(ANGL)=17.865 | | E(DIHE)=4.268 E(IMPR)=5.550 E(VDW )=23.187 E(ELEC)=49.080 | | E(HARM)=0.000 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=2.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16863.001 E(kin)=2239.214 temperature=126.959 | | Etotal =-19102.215 grad(E)=18.135 E(BOND)=1227.488 E(ANGL)=728.157 | | E(DIHE)=2874.321 E(IMPR)=157.046 E(VDW )=1561.913 E(ELEC)=-25719.408 | | E(HARM)=0.000 E(CDIH)=8.512 E(NCS )=0.000 E(NOE )=59.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.439 E(kin)=37.850 temperature=2.146 | | Etotal =133.420 grad(E)=0.443 E(BOND)=29.887 E(ANGL)=30.639 | | E(DIHE)=5.537 E(IMPR)=5.862 E(VDW )=61.513 E(ELEC)=148.599 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=3.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17032.406 E(kin)=2221.872 temperature=125.976 | | Etotal =-19254.278 grad(E)=17.614 E(BOND)=1196.783 E(ANGL)=701.286 | | E(DIHE)=2865.926 E(IMPR)=157.504 E(VDW )=1563.108 E(ELEC)=-25808.126 | | E(HARM)=0.000 E(CDIH)=8.786 E(NCS )=0.000 E(NOE )=60.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17030.469 E(kin)=2206.625 temperature=125.111 | | Etotal =-19237.095 grad(E)=17.821 E(BOND)=1210.706 E(ANGL)=692.413 | | E(DIHE)=2868.032 E(IMPR)=157.270 E(VDW )=1572.057 E(ELEC)=-25813.079 | | E(HARM)=0.000 E(CDIH)=8.554 E(NCS )=0.000 E(NOE )=66.953 | | 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)=7.812 E(kin)=13.340 temperature=0.756 | | Etotal =14.208 grad(E)=0.143 E(BOND)=27.760 E(ANGL)=13.200 | | E(DIHE)=3.394 E(IMPR)=4.873 E(VDW )=10.600 E(ELEC)=22.555 | | E(HARM)=0.000 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=4.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16918.824 E(kin)=2228.351 temperature=126.343 | | Etotal =-19147.175 grad(E)=18.030 E(BOND)=1221.894 E(ANGL)=716.242 | | E(DIHE)=2872.224 E(IMPR)=157.121 E(VDW )=1565.294 E(ELEC)=-25750.632 | | E(HARM)=0.000 E(CDIH)=8.526 E(NCS )=0.000 E(NOE )=62.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.014 E(kin)=35.361 temperature=2.005 | | Etotal =126.402 grad(E)=0.399 E(BOND)=30.248 E(ANGL)=31.110 | | E(DIHE)=5.751 E(IMPR)=5.553 E(VDW )=50.822 E(ELEC)=129.771 | | E(HARM)=0.000 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=5.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17024.128 E(kin)=2224.575 temperature=126.129 | | Etotal =-19248.703 grad(E)=17.789 E(BOND)=1178.413 E(ANGL)=723.369 | | E(DIHE)=2866.810 E(IMPR)=160.171 E(VDW )=1526.655 E(ELEC)=-25775.663 | | E(HARM)=0.000 E(CDIH)=10.511 E(NCS )=0.000 E(NOE )=61.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17032.867 E(kin)=2204.185 temperature=124.973 | | Etotal =-19237.052 grad(E)=17.828 E(BOND)=1212.738 E(ANGL)=718.043 | | E(DIHE)=2863.562 E(IMPR)=157.702 E(VDW )=1534.026 E(ELEC)=-25793.599 | | E(HARM)=0.000 E(CDIH)=9.859 E(NCS )=0.000 E(NOE )=60.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.192 E(kin)=12.721 temperature=0.721 | | Etotal =12.953 grad(E)=0.127 E(BOND)=23.565 E(ANGL)=9.574 | | E(DIHE)=3.986 E(IMPR)=4.242 E(VDW )=7.411 E(ELEC)=22.479 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=4.080 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16947.335 E(kin)=2222.310 temperature=126.000 | | Etotal =-19169.644 grad(E)=17.980 E(BOND)=1219.605 E(ANGL)=716.692 | | E(DIHE)=2870.059 E(IMPR)=157.266 E(VDW )=1557.477 E(ELEC)=-25761.374 | | E(HARM)=0.000 E(CDIH)=8.859 E(NCS )=0.000 E(NOE )=61.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.432 E(kin)=32.981 temperature=1.870 | | Etotal =116.360 grad(E)=0.362 E(BOND)=28.996 E(ANGL)=27.375 | | E(DIHE)=6.546 E(IMPR)=5.262 E(VDW )=46.197 E(ELEC)=114.468 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=5.002 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 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: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 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: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 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: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 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: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 119 atoms have been selected out of 5917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : -0.00152 0.02110 -0.00365 ang. mom. [amu A/ps] : 108005.90214-224654.09874 52478.15184 kin. ener. [Kcal/mol] : 0.16293 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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)=-17481.814 E(kin)=1742.812 temperature=98.814 | | Etotal =-19224.625 grad(E)=17.904 E(BOND)=1178.413 E(ANGL)=747.446 | | E(DIHE)=2866.810 E(IMPR)=160.171 E(VDW )=1526.655 E(ELEC)=-25775.663 | | E(HARM)=0.000 E(CDIH)=10.511 E(NCS )=0.000 E(NOE )=61.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17943.403 E(kin)=1806.376 temperature=102.418 | | Etotal =-19749.779 grad(E)=15.995 E(BOND)=1080.052 E(ANGL)=606.031 | | E(DIHE)=2872.608 E(IMPR)=137.768 E(VDW )=1589.788 E(ELEC)=-26097.695 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=56.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17756.607 E(kin)=1820.904 temperature=103.242 | | Etotal =-19577.511 grad(E)=16.536 E(BOND)=1124.468 E(ANGL)=644.858 | | E(DIHE)=2869.072 E(IMPR)=143.219 E(VDW )=1513.356 E(ELEC)=-25941.300 | | E(HARM)=0.000 E(CDIH)=8.865 E(NCS )=0.000 E(NOE )=59.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.508 E(kin)=30.107 temperature=1.707 | | Etotal =131.188 grad(E)=0.440 E(BOND)=23.222 E(ANGL)=30.526 | | E(DIHE)=3.944 E(IMPR)=6.060 E(VDW )=30.196 E(ELEC)=95.397 | | E(HARM)=0.000 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=5.486 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18015.713 E(kin)=1763.478 temperature=99.986 | | Etotal =-19779.191 grad(E)=15.973 E(BOND)=1114.911 E(ANGL)=600.544 | | E(DIHE)=2864.390 E(IMPR)=139.301 E(VDW )=1730.406 E(ELEC)=-26298.652 | | E(HARM)=0.000 E(CDIH)=6.905 E(NCS )=0.000 E(NOE )=63.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17980.060 E(kin)=1771.655 temperature=100.449 | | Etotal =-19751.716 grad(E)=16.063 E(BOND)=1107.592 E(ANGL)=610.021 | | E(DIHE)=2872.755 E(IMPR)=136.547 E(VDW )=1668.757 E(ELEC)=-26217.442 | | E(HARM)=0.000 E(CDIH)=8.606 E(NCS )=0.000 E(NOE )=61.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.992 E(kin)=13.056 temperature=0.740 | | Etotal =22.601 grad(E)=0.218 E(BOND)=11.184 E(ANGL)=12.765 | | E(DIHE)=4.523 E(IMPR)=4.022 E(VDW )=41.271 E(ELEC)=56.702 | | E(HARM)=0.000 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=2.874 | | E(COUP)=0.000 E(CARB)=0.000 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)=-17868.334 E(kin)=1796.280 temperature=101.845 | | Etotal =-19664.613 grad(E)=16.299 E(BOND)=1116.030 E(ANGL)=627.440 | | E(DIHE)=2870.914 E(IMPR)=139.883 E(VDW )=1591.056 E(ELEC)=-26079.371 | | E(HARM)=0.000 E(CDIH)=8.735 E(NCS )=0.000 E(NOE )=60.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.319 E(kin)=33.835 temperature=1.918 | | Etotal =128.247 grad(E)=0.420 E(BOND)=20.084 E(ANGL)=29.169 | | E(DIHE)=4.625 E(IMPR)=6.130 E(VDW )=85.702 E(ELEC)=158.812 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=4.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18017.551 E(kin)=1763.596 temperature=99.992 | | Etotal =-19781.147 grad(E)=15.974 E(BOND)=1100.652 E(ANGL)=637.385 | | E(DIHE)=2873.139 E(IMPR)=137.297 E(VDW )=1644.855 E(ELEC)=-26239.250 | | E(HARM)=0.000 E(CDIH)=10.561 E(NCS )=0.000 E(NOE )=54.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18038.198 E(kin)=1763.926 temperature=100.011 | | Etotal =-19802.124 grad(E)=15.921 E(BOND)=1101.631 E(ANGL)=611.733 | | E(DIHE)=2867.567 E(IMPR)=134.741 E(VDW )=1681.561 E(ELEC)=-26270.045 | | E(HARM)=0.000 E(CDIH)=9.799 E(NCS )=0.000 E(NOE )=60.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.331 E(kin)=14.016 temperature=0.795 | | Etotal =18.123 grad(E)=0.113 E(BOND)=15.038 E(ANGL)=12.185 | | E(DIHE)=3.173 E(IMPR)=4.256 E(VDW )=20.739 E(ELEC)=26.903 | | E(HARM)=0.000 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=2.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17924.955 E(kin)=1785.495 temperature=101.234 | | Etotal =-19710.450 grad(E)=16.173 E(BOND)=1111.230 E(ANGL)=622.204 | | E(DIHE)=2869.798 E(IMPR)=138.169 E(VDW )=1621.224 E(ELEC)=-26142.929 | | E(HARM)=0.000 E(CDIH)=9.090 E(NCS )=0.000 E(NOE )=60.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.803 E(kin)=32.577 temperature=1.847 | | Etotal =123.598 grad(E)=0.392 E(BOND)=19.758 E(ANGL)=25.914 | | E(DIHE)=4.484 E(IMPR)=6.080 E(VDW )=82.826 E(ELEC)=158.539 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=3.961 | | 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 784417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18026.076 E(kin)=1756.721 temperature=99.603 | | Etotal =-19782.797 grad(E)=16.054 E(BOND)=1131.486 E(ANGL)=627.734 | | E(DIHE)=2862.568 E(IMPR)=126.703 E(VDW )=1650.357 E(ELEC)=-26255.459 | | E(HARM)=0.000 E(CDIH)=7.200 E(NCS )=0.000 E(NOE )=66.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18011.316 E(kin)=1764.707 temperature=100.055 | | Etotal =-19776.023 grad(E)=15.980 E(BOND)=1102.122 E(ANGL)=616.813 | | E(DIHE)=2869.861 E(IMPR)=135.351 E(VDW )=1628.657 E(ELEC)=-26200.186 | | E(HARM)=0.000 E(CDIH)=9.821 E(NCS )=0.000 E(NOE )=61.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.961 E(kin)=12.611 temperature=0.715 | | Etotal =16.468 grad(E)=0.129 E(BOND)=14.664 E(ANGL)=12.639 | | E(DIHE)=3.459 E(IMPR)=4.346 E(VDW )=11.692 E(ELEC)=21.759 | | E(HARM)=0.000 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=5.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17946.545 E(kin)=1780.298 temperature=100.939 | | Etotal =-19726.843 grad(E)=16.125 E(BOND)=1108.953 E(ANGL)=620.856 | | E(DIHE)=2869.814 E(IMPR)=137.465 E(VDW )=1623.082 E(ELEC)=-26157.243 | | E(HARM)=0.000 E(CDIH)=9.273 E(NCS )=0.000 E(NOE )=60.957 | | 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)=134.295 E(kin)=30.278 temperature=1.717 | | Etotal =111.047 grad(E)=0.355 E(BOND)=19.029 E(ANGL)=23.431 | | E(DIHE)=4.251 E(IMPR)=5.825 E(VDW )=72.040 E(ELEC)=139.943 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=4.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 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: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 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: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 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: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 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: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 119 atoms have been selected out of 5917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : -0.00508 0.00095 -0.00646 ang. mom. [amu A/ps] : -12380.69951 -12879.70082 -26861.49967 kin. ener. [Kcal/mol] : 0.02419 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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)=-18455.181 E(kin)=1327.616 temperature=75.273 | | Etotal =-19782.797 grad(E)=16.054 E(BOND)=1131.486 E(ANGL)=627.734 | | E(DIHE)=2862.568 E(IMPR)=126.703 E(VDW )=1650.357 E(ELEC)=-26255.459 | | E(HARM)=0.000 E(CDIH)=7.200 E(NCS )=0.000 E(NOE )=66.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18907.331 E(kin)=1334.233 temperature=75.648 | | Etotal =-20241.564 grad(E)=14.204 E(BOND)=1018.611 E(ANGL)=544.683 | | E(DIHE)=2859.998 E(IMPR)=114.508 E(VDW )=1676.103 E(ELEC)=-26517.608 | | E(HARM)=0.000 E(CDIH)=10.751 E(NCS )=0.000 E(NOE )=51.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18746.845 E(kin)=1377.843 temperature=78.121 | | Etotal =-20124.688 grad(E)=14.446 E(BOND)=1025.685 E(ANGL)=540.637 | | E(DIHE)=2860.675 E(IMPR)=113.587 E(VDW )=1629.778 E(ELEC)=-26365.039 | | E(HARM)=0.000 E(CDIH)=9.922 E(NCS )=0.000 E(NOE )=60.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.983 E(kin)=34.344 temperature=1.947 | | Etotal =111.070 grad(E)=0.459 E(BOND)=20.149 E(ANGL)=21.859 | | E(DIHE)=2.615 E(IMPR)=4.267 E(VDW )=21.904 E(ELEC)=82.259 | | E(HARM)=0.000 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=3.463 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 785721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18990.028 E(kin)=1332.984 temperature=75.577 | | Etotal =-20323.012 grad(E)=13.683 E(BOND)=1017.266 E(ANGL)=508.720 | | E(DIHE)=2853.932 E(IMPR)=111.262 E(VDW )=1787.724 E(ELEC)=-26673.550 | | E(HARM)=0.000 E(CDIH)=9.200 E(NCS )=0.000 E(NOE )=62.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18952.209 E(kin)=1332.445 temperature=75.547 | | Etotal =-20284.654 grad(E)=13.941 E(BOND)=1010.508 E(ANGL)=515.377 | | E(DIHE)=2857.320 E(IMPR)=112.719 E(VDW )=1754.229 E(ELEC)=-26602.371 | | E(HARM)=0.000 E(CDIH)=8.504 E(NCS )=0.000 E(NOE )=59.061 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.136 E(kin)=12.544 temperature=0.711 | | Etotal =24.727 grad(E)=0.222 E(BOND)=15.224 E(ANGL)=10.859 | | E(DIHE)=3.371 E(IMPR)=4.031 E(VDW )=34.685 E(ELEC)=51.267 | | E(HARM)=0.000 E(CDIH)=1.180 E(NCS )=0.000 E(NOE )=2.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18849.527 E(kin)=1355.144 temperature=76.834 | | Etotal =-20204.671 grad(E)=14.193 E(BOND)=1018.096 E(ANGL)=528.007 | | E(DIHE)=2858.997 E(IMPR)=113.153 E(VDW )=1692.004 E(ELEC)=-26483.705 | | E(HARM)=0.000 E(CDIH)=9.213 E(NCS )=0.000 E(NOE )=59.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.024 E(kin)=34.405 temperature=1.951 | | Etotal =113.451 grad(E)=0.440 E(BOND)=19.403 E(ANGL)=21.387 | | E(DIHE)=3.452 E(IMPR)=4.173 E(VDW )=68.654 E(ELEC)=137.037 | | E(HARM)=0.000 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=3.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19005.649 E(kin)=1324.331 temperature=75.087 | | Etotal =-20329.980 grad(E)=13.746 E(BOND)=1002.134 E(ANGL)=509.339 | | E(DIHE)=2863.106 E(IMPR)=101.519 E(VDW )=1717.592 E(ELEC)=-26583.999 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=55.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19004.621 E(kin)=1324.585 temperature=75.101 | | Etotal =-20329.206 grad(E)=13.805 E(BOND)=1001.713 E(ANGL)=515.837 | | E(DIHE)=2859.411 E(IMPR)=108.291 E(VDW )=1733.694 E(ELEC)=-26616.712 | | E(HARM)=0.000 E(CDIH)=8.766 E(NCS )=0.000 E(NOE )=59.794 | | 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)=6.176 E(kin)=9.337 temperature=0.529 | | Etotal =9.840 grad(E)=0.154 E(BOND)=11.609 E(ANGL)=6.982 | | E(DIHE)=4.538 E(IMPR)=5.230 E(VDW )=32.529 E(ELEC)=30.605 | | E(HARM)=0.000 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=2.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18901.225 E(kin)=1344.958 temperature=76.256 | | Etotal =-20246.183 grad(E)=14.064 E(BOND)=1012.635 E(ANGL)=523.950 | | E(DIHE)=2859.135 E(IMPR)=111.532 E(VDW )=1705.900 E(ELEC)=-26528.041 | | E(HARM)=0.000 E(CDIH)=9.064 E(NCS )=0.000 E(NOE )=59.640 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.132 E(kin)=32.027 temperature=1.816 | | Etotal =109.816 grad(E)=0.413 E(BOND)=18.856 E(ANGL)=18.817 | | E(DIHE)=3.853 E(IMPR)=5.097 E(VDW )=62.299 E(ELEC)=129.471 | | E(HARM)=0.000 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=2.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18958.355 E(kin)=1299.451 temperature=73.676 | | Etotal =-20257.806 grad(E)=14.038 E(BOND)=1025.865 E(ANGL)=543.216 | | E(DIHE)=2858.888 E(IMPR)=109.209 E(VDW )=1708.405 E(ELEC)=-26567.580 | | E(HARM)=0.000 E(CDIH)=9.474 E(NCS )=0.000 E(NOE )=54.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18984.354 E(kin)=1316.706 temperature=74.655 | | Etotal =-20301.060 grad(E)=13.839 E(BOND)=1003.657 E(ANGL)=522.471 | | E(DIHE)=2859.352 E(IMPR)=110.635 E(VDW )=1712.603 E(ELEC)=-26577.134 | | E(HARM)=0.000 E(CDIH)=8.237 E(NCS )=0.000 E(NOE )=59.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.086 E(kin)=8.734 temperature=0.495 | | Etotal =15.184 grad(E)=0.106 E(BOND)=11.374 E(ANGL)=7.937 | | E(DIHE)=1.906 E(IMPR)=3.781 E(VDW )=4.169 E(ELEC)=12.063 | | E(HARM)=0.000 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=2.828 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18922.007 E(kin)=1337.895 temperature=75.856 | | Etotal =-20259.902 grad(E)=14.008 E(BOND)=1010.391 E(ANGL)=523.580 | | E(DIHE)=2859.190 E(IMPR)=111.308 E(VDW )=1707.576 E(ELEC)=-26540.314 | | E(HARM)=0.000 E(CDIH)=8.857 E(NCS )=0.000 E(NOE )=59.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.219 E(kin)=30.627 temperature=1.736 | | Etotal =98.321 grad(E)=0.375 E(BOND)=17.723 E(ANGL)=16.785 | | E(DIHE)=3.472 E(IMPR)=4.818 E(VDW )=54.071 E(ELEC)=114.282 | | E(HARM)=0.000 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=2.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 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: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 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: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 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: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 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: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 119 atoms have been selected out of 5917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : 0.01617 -0.01067 -0.01306 ang. mom. [amu A/ps] : 5799.02922 19674.67370 112578.57915 kin. ener. [Kcal/mol] : 0.19299 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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)=-19373.840 E(kin)=883.966 temperature=50.119 | | Etotal =-20257.806 grad(E)=14.038 E(BOND)=1025.865 E(ANGL)=543.216 | | E(DIHE)=2858.888 E(IMPR)=109.209 E(VDW )=1708.405 E(ELEC)=-26567.580 | | E(HARM)=0.000 E(CDIH)=9.474 E(NCS )=0.000 E(NOE )=54.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19879.139 E(kin)=904.718 temperature=51.296 | | Etotal =-20783.857 grad(E)=11.337 E(BOND)=916.260 E(ANGL)=438.921 | | E(DIHE)=2850.719 E(IMPR)=84.562 E(VDW )=1762.745 E(ELEC)=-26900.700 | | E(HARM)=0.000 E(CDIH)=6.328 E(NCS )=0.000 E(NOE )=57.307 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19693.108 E(kin)=943.493 temperature=53.494 | | Etotal =-20636.600 grad(E)=11.829 E(BOND)=921.064 E(ANGL)=455.159 | | E(DIHE)=2852.678 E(IMPR)=94.693 E(VDW )=1718.744 E(ELEC)=-26747.525 | | E(HARM)=0.000 E(CDIH)=8.318 E(NCS )=0.000 E(NOE )=60.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.177 E(kin)=33.876 temperature=1.921 | | Etotal =126.649 grad(E)=0.564 E(BOND)=27.949 E(ANGL)=24.044 | | E(DIHE)=2.202 E(IMPR)=5.813 E(VDW )=23.418 E(ELEC)=98.868 | | E(HARM)=0.000 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=2.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19949.796 E(kin)=878.523 temperature=49.810 | | Etotal =-20828.319 grad(E)=11.055 E(BOND)=925.311 E(ANGL)=405.718 | | E(DIHE)=2848.670 E(IMPR)=90.451 E(VDW )=1848.301 E(ELEC)=-27015.829 | | E(HARM)=0.000 E(CDIH)=6.299 E(NCS )=0.000 E(NOE )=62.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19923.568 E(kin)=889.626 temperature=50.440 | | Etotal =-20813.194 grad(E)=11.145 E(BOND)=900.305 E(ANGL)=422.875 | | E(DIHE)=2850.412 E(IMPR)=89.855 E(VDW )=1816.680 E(ELEC)=-26961.640 | | E(HARM)=0.000 E(CDIH)=7.416 E(NCS )=0.000 E(NOE )=60.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.030 E(kin)=10.687 temperature=0.606 | | Etotal =18.779 grad(E)=0.193 E(BOND)=20.479 E(ANGL)=9.305 | | E(DIHE)=2.725 E(IMPR)=2.930 E(VDW )=26.816 E(ELEC)=33.604 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=2.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19808.338 E(kin)=916.559 temperature=51.967 | | Etotal =-20724.897 grad(E)=11.487 E(BOND)=910.684 E(ANGL)=439.017 | | E(DIHE)=2851.545 E(IMPR)=92.274 E(VDW )=1767.712 E(ELEC)=-26854.582 | | E(HARM)=0.000 E(CDIH)=7.867 E(NCS )=0.000 E(NOE )=60.586 | | 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 100 steps ----------------------- | E(kin)+E(total)=158.716 E(kin)=36.828 temperature=2.088 | | Etotal =126.462 grad(E)=0.543 E(BOND)=26.609 E(ANGL)=24.350 | | E(DIHE)=2.724 E(IMPR)=5.200 E(VDW )=55.060 E(ELEC)=130.051 | | E(HARM)=0.000 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=2.639 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 789576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19946.125 E(kin)=887.990 temperature=50.347 | | Etotal =-20834.116 grad(E)=10.951 E(BOND)=909.763 E(ANGL)=421.314 | | E(DIHE)=2856.553 E(IMPR)=91.099 E(VDW )=1807.829 E(ELEC)=-26983.989 | | E(HARM)=0.000 E(CDIH)=8.434 E(NCS )=0.000 E(NOE )=54.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19951.620 E(kin)=881.507 temperature=49.980 | | Etotal =-20833.127 grad(E)=11.061 E(BOND)=898.330 E(ANGL)=416.108 | | E(DIHE)=2850.638 E(IMPR)=88.086 E(VDW )=1821.081 E(ELEC)=-26973.098 | | E(HARM)=0.000 E(CDIH)=7.432 E(NCS )=0.000 E(NOE )=58.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.018 E(kin)=6.971 temperature=0.395 | | Etotal =7.334 grad(E)=0.123 E(BOND)=19.162 E(ANGL)=8.889 | | E(DIHE)=2.552 E(IMPR)=2.493 E(VDW )=11.412 E(ELEC)=21.345 | | E(HARM)=0.000 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=2.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19856.099 E(kin)=904.875 temperature=51.305 | | Etotal =-20760.974 grad(E)=11.345 E(BOND)=906.566 E(ANGL)=431.381 | | E(DIHE)=2851.242 E(IMPR)=90.878 E(VDW )=1785.502 E(ELEC)=-26894.088 | | E(HARM)=0.000 E(CDIH)=7.722 E(NCS )=0.000 E(NOE )=59.823 | | 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 150 steps ----------------------- | E(kin)+E(total)=146.141 E(kin)=34.546 temperature=1.959 | | Etotal =115.251 grad(E)=0.492 E(BOND)=25.066 E(ANGL)=23.200 | | E(DIHE)=2.702 E(IMPR)=4.899 E(VDW )=51.937 E(ELEC)=120.618 | | E(HARM)=0.000 E(CDIH)=1.159 E(NCS )=0.000 E(NOE )=2.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19926.483 E(kin)=864.448 temperature=49.012 | | Etotal =-20790.931 grad(E)=11.354 E(BOND)=928.890 E(ANGL)=439.087 | | E(DIHE)=2854.025 E(IMPR)=96.054 E(VDW )=1762.072 E(ELEC)=-26934.367 | | E(HARM)=0.000 E(CDIH)=7.925 E(NCS )=0.000 E(NOE )=55.382 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19941.883 E(kin)=879.266 temperature=49.853 | | Etotal =-20821.149 grad(E)=11.093 E(BOND)=895.168 E(ANGL)=415.638 | | E(DIHE)=2858.093 E(IMPR)=88.995 E(VDW )=1772.139 E(ELEC)=-26919.105 | | E(HARM)=0.000 E(CDIH)=9.540 E(NCS )=0.000 E(NOE )=58.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.669 E(kin)=6.338 temperature=0.359 | | Etotal =10.143 grad(E)=0.101 E(BOND)=18.307 E(ANGL)=7.302 | | E(DIHE)=2.687 E(IMPR)=3.078 E(VDW )=19.243 E(ELEC)=30.806 | | E(HARM)=0.000 E(CDIH)=0.577 E(NCS )=0.000 E(NOE )=1.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19877.545 E(kin)=898.473 temperature=50.942 | | Etotal =-20776.018 grad(E)=11.282 E(BOND)=903.717 E(ANGL)=427.445 | | E(DIHE)=2852.955 E(IMPR)=90.407 E(VDW )=1782.161 E(ELEC)=-26900.342 | | E(HARM)=0.000 E(CDIH)=8.177 E(NCS )=0.000 E(NOE )=59.463 | | 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 200 steps ----------------------- | E(kin)+E(total)=131.931 E(kin)=32.064 temperature=1.818 | | Etotal =103.280 grad(E)=0.443 E(BOND)=24.071 E(ANGL)=21.529 | | E(DIHE)=4.010 E(IMPR)=4.586 E(VDW )=46.359 E(ELEC)=106.142 | | E(HARM)=0.000 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=2.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 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: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 SELRPN: 979 atoms have been selected out of 5917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 SELRPN: 5917 atoms have been selected out of 5917 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: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 SELRPN: 10 atoms have been selected out of 5917 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: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 SELRPN: 7 atoms have been selected out of 5917 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: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 SELRPN: 12 atoms have been selected out of 5917 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: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 SELRPN: 5 atoms have been selected out of 5917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 119 atoms have been selected out of 5917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 SELRPN: 124 atoms have been selected out of 5917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5917 atoms have been selected out of 5917 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= 17751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 velocity [A/ps] : -0.00033 0.00810 -0.00509 ang. mom. [amu A/ps] : -40171.92070 -2355.98548 63491.90321 kin. ener. [Kcal/mol] : 0.03240 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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)=-20355.537 E(kin)=435.395 temperature=24.686 | | Etotal =-20790.931 grad(E)=11.354 E(BOND)=928.890 E(ANGL)=439.087 | | E(DIHE)=2854.025 E(IMPR)=96.054 E(VDW )=1762.072 E(ELEC)=-26934.367 | | E(HARM)=0.000 E(CDIH)=7.925 E(NCS )=0.000 E(NOE )=55.382 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20825.839 E(kin)=460.218 temperature=26.093 | | Etotal =-21286.057 grad(E)=7.972 E(BOND)=816.897 E(ANGL)=331.794 | | E(DIHE)=2848.061 E(IMPR)=69.882 E(VDW )=1822.333 E(ELEC)=-27235.232 | | E(HARM)=0.000 E(CDIH)=7.530 E(NCS )=0.000 E(NOE )=52.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20655.800 E(kin)=498.406 temperature=28.259 | | Etotal =-21154.207 grad(E)=8.651 E(BOND)=809.484 E(ANGL)=346.994 | | E(DIHE)=2852.596 E(IMPR)=73.044 E(VDW )=1752.667 E(ELEC)=-27055.177 | | E(HARM)=0.000 E(CDIH)=8.726 E(NCS )=0.000 E(NOE )=57.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.967 E(kin)=32.845 temperature=1.862 | | Etotal =119.033 grad(E)=0.705 E(BOND)=26.018 E(ANGL)=23.420 | | E(DIHE)=3.041 E(IMPR)=4.108 E(VDW )=31.755 E(ELEC)=97.182 | | E(HARM)=0.000 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=2.047 | | 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 792123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20885.980 E(kin)=442.624 temperature=25.096 | | Etotal =-21328.603 grad(E)=7.628 E(BOND)=815.370 E(ANGL)=312.029 | | E(DIHE)=2846.247 E(IMPR)=69.796 E(VDW )=1910.694 E(ELEC)=-27348.398 | | E(HARM)=0.000 E(CDIH)=6.704 E(NCS )=0.000 E(NOE )=58.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20866.102 E(kin)=447.674 temperature=25.382 | | Etotal =-21313.777 grad(E)=7.790 E(BOND)=794.094 E(ANGL)=323.365 | | E(DIHE)=2846.705 E(IMPR)=67.629 E(VDW )=1878.773 E(ELEC)=-27286.839 | | E(HARM)=0.000 E(CDIH)=7.161 E(NCS )=0.000 E(NOE )=55.335 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.207 E(kin)=8.306 temperature=0.471 | | Etotal =15.484 grad(E)=0.213 E(BOND)=17.895 E(ANGL)=6.673 | | E(DIHE)=1.266 E(IMPR)=1.840 E(VDW )=28.130 E(ELEC)=41.976 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=1.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20760.951 E(kin)=473.040 temperature=26.820 | | Etotal =-21233.992 grad(E)=8.221 E(BOND)=801.789 E(ANGL)=335.180 | | E(DIHE)=2849.651 E(IMPR)=70.337 E(VDW )=1815.720 E(ELEC)=-27171.008 | | E(HARM)=0.000 E(CDIH)=7.944 E(NCS )=0.000 E(NOE )=56.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.351 E(kin)=34.890 temperature=1.978 | | Etotal =116.490 grad(E)=0.676 E(BOND)=23.618 E(ANGL)=20.883 | | E(DIHE)=3.755 E(IMPR)=4.179 E(VDW )=69.825 E(ELEC)=137.913 | | E(HARM)=0.000 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=2.002 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20890.910 E(kin)=445.951 temperature=25.284 | | Etotal =-21336.860 grad(E)=7.634 E(BOND)=800.115 E(ANGL)=325.200 | | E(DIHE)=2848.412 E(IMPR)=67.290 E(VDW )=1843.501 E(ELEC)=-27283.419 | | E(HARM)=0.000 E(CDIH)=6.488 E(NCS )=0.000 E(NOE )=55.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20891.479 E(kin)=441.685 temperature=25.043 | | Etotal =-21333.164 grad(E)=7.685 E(BOND)=789.886 E(ANGL)=321.229 | | E(DIHE)=2846.646 E(IMPR)=68.789 E(VDW )=1875.418 E(ELEC)=-27300.260 | | E(HARM)=0.000 E(CDIH)=6.966 E(NCS )=0.000 E(NOE )=58.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.945 E(kin)=5.007 temperature=0.284 | | Etotal =4.634 grad(E)=0.103 E(BOND)=16.155 E(ANGL)=4.588 | | E(DIHE)=1.554 E(IMPR)=2.228 E(VDW )=23.176 E(ELEC)=24.350 | | E(HARM)=0.000 E(CDIH)=0.415 E(NCS )=0.000 E(NOE )=1.815 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20804.460 E(kin)=462.589 temperature=26.228 | | Etotal =-21267.049 grad(E)=8.042 E(BOND)=797.821 E(ANGL)=330.529 | | E(DIHE)=2848.649 E(IMPR)=69.821 E(VDW )=1835.619 E(ELEC)=-27214.092 | | E(HARM)=0.000 E(CDIH)=7.618 E(NCS )=0.000 E(NOE )=56.985 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.138 E(kin)=32.224 temperature=1.827 | | Etotal =106.016 grad(E)=0.610 E(BOND)=22.144 E(ANGL)=18.466 | | E(DIHE)=3.494 E(IMPR)=3.719 E(VDW )=64.972 E(ELEC)=128.802 | | E(HARM)=0.000 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=2.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20863.655 E(kin)=425.615 temperature=24.131 | | Etotal =-21289.270 grad(E)=8.077 E(BOND)=816.296 E(ANGL)=337.180 | | E(DIHE)=2847.369 E(IMPR)=72.282 E(VDW )=1816.453 E(ELEC)=-27242.301 | | E(HARM)=0.000 E(CDIH)=8.215 E(NCS )=0.000 E(NOE )=55.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20882.265 E(kin)=437.315 temperature=24.795 | | Etotal =-21319.580 grad(E)=7.726 E(BOND)=789.966 E(ANGL)=326.207 | | E(DIHE)=2846.745 E(IMPR)=70.236 E(VDW )=1825.243 E(ELEC)=-27242.672 | | E(HARM)=0.000 E(CDIH)=7.730 E(NCS )=0.000 E(NOE )=56.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.751 E(kin)=5.085 temperature=0.288 | | Etotal =11.031 grad(E)=0.130 E(BOND)=15.967 E(ANGL)=5.227 | | E(DIHE)=2.217 E(IMPR)=1.253 E(VDW )=9.271 E(ELEC)=20.785 | | E(HARM)=0.000 E(CDIH)=0.805 E(NCS )=0.000 E(NOE )=1.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20823.912 E(kin)=456.270 temperature=25.870 | | Etotal =-21280.182 grad(E)=7.963 E(BOND)=795.857 E(ANGL)=329.449 | | E(DIHE)=2848.173 E(IMPR)=69.925 E(VDW )=1833.025 E(ELEC)=-27221.237 | | E(HARM)=0.000 E(CDIH)=7.646 E(NCS )=0.000 E(NOE )=56.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.847 E(kin)=30.084 temperature=1.706 | | Etotal =94.749 grad(E)=0.549 E(BOND)=21.049 E(ANGL)=16.312 | | E(DIHE)=3.327 E(IMPR)=3.286 E(VDW )=56.637 E(ELEC)=112.711 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=2.017 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.51535 27.47753 10.85081 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= 17751 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21289.270 grad(E)=8.077 E(BOND)=816.296 E(ANGL)=337.180 | | E(DIHE)=2847.369 E(IMPR)=72.282 E(VDW )=1816.453 E(ELEC)=-27242.301 | | E(HARM)=0.000 E(CDIH)=8.215 E(NCS )=0.000 E(NOE )=55.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21297.226 grad(E)=7.837 E(BOND)=812.325 E(ANGL)=333.840 | | E(DIHE)=2847.333 E(IMPR)=71.671 E(VDW )=1816.373 E(ELEC)=-27242.159 | | E(HARM)=0.000 E(CDIH)=8.164 E(NCS )=0.000 E(NOE )=55.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21357.980 grad(E)=5.827 E(BOND)=780.837 E(ANGL)=308.818 | | E(DIHE)=2847.056 E(IMPR)=67.562 E(VDW )=1815.720 E(ELEC)=-27240.887 | | E(HARM)=0.000 E(CDIH)=7.751 E(NCS )=0.000 E(NOE )=55.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21424.544 grad(E)=4.562 E(BOND)=734.707 E(ANGL)=286.298 | | E(DIHE)=2846.710 E(IMPR)=68.613 E(VDW )=1814.651 E(ELEC)=-27237.584 | | E(HARM)=0.000 E(CDIH)=7.037 E(NCS )=0.000 E(NOE )=55.024 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21441.748 grad(E)=7.288 E(BOND)=707.920 E(ANGL)=279.103 | | E(DIHE)=2846.263 E(IMPR)=84.500 E(VDW )=1813.117 E(ELEC)=-27234.948 | | E(HARM)=0.000 E(CDIH)=7.366 E(NCS )=0.000 E(NOE )=54.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21451.495 grad(E)=4.219 E(BOND)=715.469 E(ANGL)=281.035 | | E(DIHE)=2846.405 E(IMPR)=65.714 E(VDW )=1813.640 E(ELEC)=-27235.938 | | E(HARM)=0.000 E(CDIH)=7.219 E(NCS )=0.000 E(NOE )=54.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21483.707 grad(E)=2.342 E(BOND)=698.656 E(ANGL)=271.940 | | E(DIHE)=2845.923 E(IMPR)=59.410 E(VDW )=1812.368 E(ELEC)=-27234.653 | | E(HARM)=0.000 E(CDIH)=7.726 E(NCS )=0.000 E(NOE )=54.922 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21489.756 grad(E)=2.712 E(BOND)=694.647 E(ANGL)=269.069 | | E(DIHE)=2845.668 E(IMPR)=59.914 E(VDW )=1811.681 E(ELEC)=-27233.810 | | E(HARM)=0.000 E(CDIH)=8.158 E(NCS )=0.000 E(NOE )=54.916 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21500.600 grad(E)=3.728 E(BOND)=687.730 E(ANGL)=265.244 | | E(DIHE)=2845.592 E(IMPR)=62.247 E(VDW )=1810.229 E(ELEC)=-27234.342 | | E(HARM)=0.000 E(CDIH)=7.746 E(NCS )=0.000 E(NOE )=54.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21501.785 grad(E)=2.763 E(BOND)=688.838 E(ANGL)=265.800 | | E(DIHE)=2845.590 E(IMPR)=58.876 E(VDW )=1810.556 E(ELEC)=-27234.214 | | E(HARM)=0.000 E(CDIH)=7.827 E(NCS )=0.000 E(NOE )=54.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21515.727 grad(E)=2.334 E(BOND)=683.090 E(ANGL)=262.816 | | E(DIHE)=2845.527 E(IMPR)=57.610 E(VDW )=1808.879 E(ELEC)=-27236.097 | | E(HARM)=0.000 E(CDIH)=7.459 E(NCS )=0.000 E(NOE )=54.988 | | E(COUP)=0.000 E(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 =-21516.090 grad(E)=2.726 E(BOND)=682.551 E(ANGL)=262.555 | | E(DIHE)=2845.528 E(IMPR)=58.735 E(VDW )=1808.585 E(ELEC)=-27236.453 | | E(HARM)=0.000 E(CDIH)=7.409 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21533.827 grad(E)=1.857 E(BOND)=678.984 E(ANGL)=259.448 | | E(DIHE)=2845.009 E(IMPR)=55.299 E(VDW )=1806.110 E(ELEC)=-27241.231 | | E(HARM)=0.000 E(CDIH)=7.452 E(NCS )=0.000 E(NOE )=55.101 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21535.260 grad(E)=2.340 E(BOND)=679.141 E(ANGL)=259.215 | | E(DIHE)=2844.861 E(IMPR)=56.613 E(VDW )=1805.287 E(ELEC)=-27243.013 | | E(HARM)=0.000 E(CDIH)=7.482 E(NCS )=0.000 E(NOE )=55.154 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21548.759 grad(E)=2.671 E(BOND)=678.708 E(ANGL)=256.253 | | E(DIHE)=2844.317 E(IMPR)=57.512 E(VDW )=1802.806 E(ELEC)=-27252.086 | | E(HARM)=0.000 E(CDIH)=8.327 E(NCS )=0.000 E(NOE )=55.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21548.785 grad(E)=2.558 E(BOND)=678.569 E(ANGL)=256.285 | | E(DIHE)=2844.337 E(IMPR)=57.158 E(VDW )=1802.898 E(ELEC)=-27251.708 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=55.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21563.478 grad(E)=2.386 E(BOND)=681.100 E(ANGL)=253.597 | | E(DIHE)=2843.595 E(IMPR)=56.440 E(VDW )=1801.004 E(ELEC)=-27263.550 | | E(HARM)=0.000 E(CDIH)=8.639 E(NCS )=0.000 E(NOE )=55.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21563.589 grad(E)=2.600 E(BOND)=681.637 E(ANGL)=253.518 | | E(DIHE)=2843.531 E(IMPR)=57.128 E(VDW )=1800.859 E(ELEC)=-27264.666 | | E(HARM)=0.000 E(CDIH)=8.677 E(NCS )=0.000 E(NOE )=55.728 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21580.793 grad(E)=2.306 E(BOND)=684.462 E(ANGL)=251.768 | | E(DIHE)=2843.555 E(IMPR)=56.602 E(VDW )=1799.559 E(ELEC)=-27280.821 | | E(HARM)=0.000 E(CDIH)=8.091 E(NCS )=0.000 E(NOE )=55.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21581.256 grad(E)=2.705 E(BOND)=685.760 E(ANGL)=252.032 | | E(DIHE)=2843.572 E(IMPR)=57.831 E(VDW )=1799.414 E(ELEC)=-27283.925 | | E(HARM)=0.000 E(CDIH)=8.010 E(NCS )=0.000 E(NOE )=56.050 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21585.569 grad(E)=4.765 E(BOND)=693.327 E(ANGL)=253.201 | | E(DIHE)=2843.743 E(IMPR)=65.938 E(VDW )=1798.831 E(ELEC)=-27304.238 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=56.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21591.320 grad(E)=2.453 E(BOND)=688.756 E(ANGL)=252.039 | | E(DIHE)=2843.646 E(IMPR)=57.056 E(VDW )=1798.905 E(ELEC)=-27295.518 | | E(HARM)=0.000 E(CDIH)=7.680 E(NCS )=0.000 E(NOE )=56.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21602.391 grad(E)=1.401 E(BOND)=690.992 E(ANGL)=250.917 | | E(DIHE)=2843.355 E(IMPR)=54.689 E(VDW )=1798.556 E(ELEC)=-27304.617 | | E(HARM)=0.000 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=56.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21603.815 grad(E)=1.705 E(BOND)=693.592 E(ANGL)=251.035 | | E(DIHE)=2843.225 E(IMPR)=55.324 E(VDW )=1798.516 E(ELEC)=-27309.238 | | E(HARM)=0.000 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=56.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21610.790 grad(E)=1.568 E(BOND)=693.627 E(ANGL)=249.681 | | E(DIHE)=2843.195 E(IMPR)=54.498 E(VDW )=1798.315 E(ELEC)=-27313.895 | | E(HARM)=0.000 E(CDIH)=7.821 E(NCS )=0.000 E(NOE )=55.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21610.964 grad(E)=1.831 E(BOND)=693.922 E(ANGL)=249.600 | | E(DIHE)=2843.201 E(IMPR)=54.957 E(VDW )=1798.302 E(ELEC)=-27314.754 | | E(HARM)=0.000 E(CDIH)=7.854 E(NCS )=0.000 E(NOE )=55.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21616.985 grad(E)=2.342 E(BOND)=693.094 E(ANGL)=248.445 | | E(DIHE)=2843.464 E(IMPR)=55.483 E(VDW )=1798.337 E(ELEC)=-27319.352 | | E(HARM)=0.000 E(CDIH)=7.773 E(NCS )=0.000 E(NOE )=55.771 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21617.139 grad(E)=2.008 E(BOND)=693.038 E(ANGL)=248.500 | | E(DIHE)=2843.425 E(IMPR)=54.738 E(VDW )=1798.313 E(ELEC)=-27318.728 | | E(HARM)=0.000 E(CDIH)=7.780 E(NCS )=0.000 E(NOE )=55.795 | | E(COUP)=0.000 E(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 =-21625.933 grad(E)=1.322 E(BOND)=691.213 E(ANGL)=247.325 | | E(DIHE)=2843.419 E(IMPR)=53.385 E(VDW )=1798.441 E(ELEC)=-27322.761 | | E(HARM)=0.000 E(CDIH)=7.507 E(NCS )=0.000 E(NOE )=55.539 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21627.862 grad(E)=1.755 E(BOND)=691.134 E(ANGL)=247.368 | | E(DIHE)=2843.463 E(IMPR)=54.476 E(VDW )=1798.713 E(ELEC)=-27325.718 | | E(HARM)=0.000 E(CDIH)=7.336 E(NCS )=0.000 E(NOE )=55.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21637.490 grad(E)=1.282 E(BOND)=688.629 E(ANGL)=247.051 | | E(DIHE)=2843.456 E(IMPR)=53.371 E(VDW )=1799.223 E(ELEC)=-27331.501 | | E(HARM)=0.000 E(CDIH)=7.297 E(NCS )=0.000 E(NOE )=54.985 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21637.794 grad(E)=1.508 E(BOND)=688.754 E(ANGL)=247.315 | | E(DIHE)=2843.477 E(IMPR)=53.767 E(VDW )=1799.400 E(ELEC)=-27332.721 | | E(HARM)=0.000 E(CDIH)=7.304 E(NCS )=0.000 E(NOE )=54.910 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21641.081 grad(E)=2.783 E(BOND)=686.941 E(ANGL)=246.405 | | E(DIHE)=2843.723 E(IMPR)=56.083 E(VDW )=1800.060 E(ELEC)=-27336.311 | | E(HARM)=0.000 E(CDIH)=7.297 E(NCS )=0.000 E(NOE )=54.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21642.521 grad(E)=1.711 E(BOND)=686.981 E(ANGL)=246.404 | | E(DIHE)=2843.621 E(IMPR)=53.682 E(VDW )=1799.774 E(ELEC)=-27335.040 | | E(HARM)=0.000 E(CDIH)=7.275 E(NCS )=0.000 E(NOE )=54.783 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21647.071 grad(E)=1.543 E(BOND)=685.283 E(ANGL)=245.572 | | E(DIHE)=2843.718 E(IMPR)=53.415 E(VDW )=1800.142 E(ELEC)=-27337.046 | | E(HARM)=0.000 E(CDIH)=7.115 E(NCS )=0.000 E(NOE )=54.731 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21647.077 grad(E)=1.486 E(BOND)=685.313 E(ANGL)=245.578 | | E(DIHE)=2843.713 E(IMPR)=53.317 E(VDW )=1800.125 E(ELEC)=-27336.975 | | E(HARM)=0.000 E(CDIH)=7.119 E(NCS )=0.000 E(NOE )=54.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21652.191 grad(E)=1.182 E(BOND)=684.230 E(ANGL)=244.810 | | E(DIHE)=2843.685 E(IMPR)=52.817 E(VDW )=1800.307 E(ELEC)=-27339.690 | | E(HARM)=0.000 E(CDIH)=6.891 E(NCS )=0.000 E(NOE )=54.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21653.780 grad(E)=1.821 E(BOND)=684.065 E(ANGL)=244.663 | | E(DIHE)=2843.685 E(IMPR)=53.966 E(VDW )=1800.585 E(ELEC)=-27342.246 | | E(HARM)=0.000 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=54.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21658.826 grad(E)=1.871 E(BOND)=685.882 E(ANGL)=245.092 | | E(DIHE)=2843.852 E(IMPR)=53.828 E(VDW )=1801.268 E(ELEC)=-27350.446 | | E(HARM)=0.000 E(CDIH)=6.685 E(NCS )=0.000 E(NOE )=55.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21659.154 grad(E)=1.456 E(BOND)=685.293 E(ANGL)=244.828 | | E(DIHE)=2843.811 E(IMPR)=52.993 E(VDW )=1801.097 E(ELEC)=-27348.828 | | E(HARM)=0.000 E(CDIH)=6.686 E(NCS )=0.000 E(NOE )=54.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21664.211 grad(E)=1.052 E(BOND)=686.282 E(ANGL)=244.382 | | E(DIHE)=2843.657 E(IMPR)=52.402 E(VDW )=1801.524 E(ELEC)=-27354.513 | | E(HARM)=0.000 E(CDIH)=6.864 E(NCS )=0.000 E(NOE )=55.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-21665.657 grad(E)=1.509 E(BOND)=688.177 E(ANGL)=244.614 | | E(DIHE)=2843.545 E(IMPR)=53.090 E(VDW )=1802.015 E(ELEC)=-27359.567 | | E(HARM)=0.000 E(CDIH)=7.067 E(NCS )=0.000 E(NOE )=55.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-21668.556 grad(E)=2.512 E(BOND)=691.398 E(ANGL)=243.656 | | E(DIHE)=2842.989 E(IMPR)=56.156 E(VDW )=1803.531 E(ELEC)=-27369.271 | | E(HARM)=0.000 E(CDIH)=7.081 E(NCS )=0.000 E(NOE )=55.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-21669.840 grad(E)=1.525 E(BOND)=689.808 E(ANGL)=243.756 | | E(DIHE)=2843.176 E(IMPR)=53.518 E(VDW )=1802.934 E(ELEC)=-27365.826 | | E(HARM)=0.000 E(CDIH)=7.071 E(NCS )=0.000 E(NOE )=55.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21674.782 grad(E)=1.086 E(BOND)=690.701 E(ANGL)=242.479 | | E(DIHE)=2843.208 E(IMPR)=52.950 E(VDW )=1804.065 E(ELEC)=-27370.957 | | E(HARM)=0.000 E(CDIH)=6.756 E(NCS )=0.000 E(NOE )=56.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21674.951 grad(E)=1.283 E(BOND)=691.175 E(ANGL)=242.366 | | E(DIHE)=2843.223 E(IMPR)=53.246 E(VDW )=1804.345 E(ELEC)=-27372.087 | | E(HARM)=0.000 E(CDIH)=6.699 E(NCS )=0.000 E(NOE )=56.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21679.365 grad(E)=0.961 E(BOND)=691.846 E(ANGL)=241.509 | | E(DIHE)=2843.367 E(IMPR)=52.392 E(VDW )=1805.409 E(ELEC)=-27376.763 | | E(HARM)=0.000 E(CDIH)=6.615 E(NCS )=0.000 E(NOE )=56.260 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21679.589 grad(E)=1.176 E(BOND)=692.317 E(ANGL)=241.442 | | E(DIHE)=2843.418 E(IMPR)=52.655 E(VDW )=1805.740 E(ELEC)=-27378.070 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=56.312 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21682.857 grad(E)=1.669 E(BOND)=693.285 E(ANGL)=241.314 | | E(DIHE)=2843.269 E(IMPR)=53.205 E(VDW )=1807.116 E(ELEC)=-27384.357 | | E(HARM)=0.000 E(CDIH)=6.862 E(NCS )=0.000 E(NOE )=56.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21682.945 grad(E)=1.428 E(BOND)=693.024 E(ANGL)=241.245 | | E(DIHE)=2843.287 E(IMPR)=52.826 E(VDW )=1806.912 E(ELEC)=-27383.485 | | E(HARM)=0.000 E(CDIH)=6.819 E(NCS )=0.000 E(NOE )=56.429 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21685.838 grad(E)=1.424 E(BOND)=693.182 E(ANGL)=241.335 | | E(DIHE)=2843.119 E(IMPR)=52.989 E(VDW )=1808.328 E(ELEC)=-27388.260 | | E(HARM)=0.000 E(CDIH)=6.915 E(NCS )=0.000 E(NOE )=56.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21685.894 grad(E)=1.240 E(BOND)=693.095 E(ANGL)=241.277 | | E(DIHE)=2843.137 E(IMPR)=52.692 E(VDW )=1808.148 E(ELEC)=-27387.683 | | E(HARM)=0.000 E(CDIH)=6.903 E(NCS )=0.000 E(NOE )=56.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21689.311 grad(E)=0.862 E(BOND)=691.506 E(ANGL)=240.842 | | E(DIHE)=2843.006 E(IMPR)=52.269 E(VDW )=1809.253 E(ELEC)=-27389.572 | | E(HARM)=0.000 E(CDIH)=6.754 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-21690.697 grad(E)=1.178 E(BOND)=690.534 E(ANGL)=240.905 | | E(DIHE)=2842.874 E(IMPR)=52.723 E(VDW )=1810.624 E(ELEC)=-27391.741 | | E(HARM)=0.000 E(CDIH)=6.636 E(NCS )=0.000 E(NOE )=56.749 | | 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= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-21692.140 grad(E)=2.246 E(BOND)=687.570 E(ANGL)=240.443 | | E(DIHE)=2842.593 E(IMPR)=54.981 E(VDW )=1812.928 E(ELEC)=-27393.992 | | E(HARM)=0.000 E(CDIH)=6.491 E(NCS )=0.000 E(NOE )=56.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21693.302 grad(E)=1.261 E(BOND)=688.437 E(ANGL)=240.424 | | E(DIHE)=2842.693 E(IMPR)=52.923 E(VDW )=1811.970 E(ELEC)=-27393.096 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=56.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21695.936 grad(E)=0.937 E(BOND)=686.996 E(ANGL)=240.229 | | E(DIHE)=2842.489 E(IMPR)=52.631 E(VDW )=1813.339 E(ELEC)=-27394.976 | | E(HARM)=0.000 E(CDIH)=6.564 E(NCS )=0.000 E(NOE )=56.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21695.936 grad(E)=0.946 E(BOND)=686.988 E(ANGL)=240.231 | | E(DIHE)=2842.487 E(IMPR)=52.642 E(VDW )=1813.353 E(ELEC)=-27394.995 | | E(HARM)=0.000 E(CDIH)=6.564 E(NCS )=0.000 E(NOE )=56.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21698.130 grad(E)=0.670 E(BOND)=686.877 E(ANGL)=240.426 | | E(DIHE)=2842.298 E(IMPR)=52.298 E(VDW )=1814.231 E(ELEC)=-27397.575 | | E(HARM)=0.000 E(CDIH)=6.573 E(NCS )=0.000 E(NOE )=56.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-21698.791 grad(E)=0.947 E(BOND)=687.166 E(ANGL)=240.866 | | E(DIHE)=2842.146 E(IMPR)=52.629 E(VDW )=1815.081 E(ELEC)=-27399.965 | | E(HARM)=0.000 E(CDIH)=6.590 E(NCS )=0.000 E(NOE )=56.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0004 ----------------------- | Etotal =-21701.612 grad(E)=1.189 E(BOND)=687.902 E(ANGL)=241.437 | | E(DIHE)=2842.024 E(IMPR)=52.513 E(VDW )=1817.198 E(ELEC)=-27405.815 | | E(HARM)=0.000 E(CDIH)=6.524 E(NCS )=0.000 E(NOE )=56.605 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21701.612 grad(E)=1.175 E(BOND)=687.884 E(ANGL)=241.424 | | E(DIHE)=2842.025 E(IMPR)=52.499 E(VDW )=1817.173 E(ELEC)=-27405.747 | | E(HARM)=0.000 E(CDIH)=6.524 E(NCS )=0.000 E(NOE )=56.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21703.081 grad(E)=1.726 E(BOND)=688.733 E(ANGL)=241.311 | | E(DIHE)=2842.052 E(IMPR)=53.166 E(VDW )=1819.402 E(ELEC)=-27410.791 | | E(HARM)=0.000 E(CDIH)=6.572 E(NCS )=0.000 E(NOE )=56.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-21703.520 grad(E)=1.103 E(BOND)=688.332 E(ANGL)=241.264 | | E(DIHE)=2842.040 E(IMPR)=52.274 E(VDW )=1818.662 E(ELEC)=-27409.158 | | E(HARM)=0.000 E(CDIH)=6.554 E(NCS )=0.000 E(NOE )=56.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21705.962 grad(E)=0.692 E(BOND)=688.439 E(ANGL)=240.477 | | E(DIHE)=2842.037 E(IMPR)=51.735 E(VDW )=1819.945 E(ELEC)=-27411.611 | | E(HARM)=0.000 E(CDIH)=6.646 E(NCS )=0.000 E(NOE )=56.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21706.594 grad(E)=0.874 E(BOND)=689.005 E(ANGL)=240.142 | | E(DIHE)=2842.051 E(IMPR)=51.782 E(VDW )=1821.057 E(ELEC)=-27413.642 | | E(HARM)=0.000 E(CDIH)=6.752 E(NCS )=0.000 E(NOE )=56.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21708.782 grad(E)=0.907 E(BOND)=689.830 E(ANGL)=240.059 | | E(DIHE)=2841.901 E(IMPR)=51.747 E(VDW )=1822.515 E(ELEC)=-27417.434 | | E(HARM)=0.000 E(CDIH)=6.630 E(NCS )=0.000 E(NOE )=55.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21708.822 grad(E)=1.039 E(BOND)=690.043 E(ANGL)=240.092 | | E(DIHE)=2841.879 E(IMPR)=51.893 E(VDW )=1822.750 E(ELEC)=-27418.024 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=55.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21710.755 grad(E)=1.053 E(BOND)=691.738 E(ANGL)=240.606 | | E(DIHE)=2842.059 E(IMPR)=51.602 E(VDW )=1824.554 E(ELEC)=-27423.410 | | E(HARM)=0.000 E(CDIH)=6.484 E(NCS )=0.000 E(NOE )=55.611 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21710.790 grad(E)=0.921 E(BOND)=691.483 E(ANGL)=240.513 | | E(DIHE)=2842.037 E(IMPR)=51.477 E(VDW )=1824.337 E(ELEC)=-27422.781 | | E(HARM)=0.000 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=55.648 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21712.888 grad(E)=0.726 E(BOND)=692.013 E(ANGL)=240.553 | | E(DIHE)=2842.245 E(IMPR)=51.257 E(VDW )=1825.664 E(ELEC)=-27426.596 | | E(HARM)=0.000 E(CDIH)=6.483 E(NCS )=0.000 E(NOE )=55.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21713.189 grad(E)=1.004 E(BOND)=692.546 E(ANGL)=240.733 | | E(DIHE)=2842.366 E(IMPR)=51.526 E(VDW )=1826.419 E(ELEC)=-27428.679 | | E(HARM)=0.000 E(CDIH)=6.491 E(NCS )=0.000 E(NOE )=55.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-21714.442 grad(E)=1.483 E(BOND)=692.736 E(ANGL)=240.550 | | E(DIHE)=2842.544 E(IMPR)=52.303 E(VDW )=1828.725 E(ELEC)=-27433.161 | | E(HARM)=0.000 E(CDIH)=6.648 E(NCS )=0.000 E(NOE )=55.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-21714.810 grad(E)=0.952 E(BOND)=692.554 E(ANGL)=240.524 | | E(DIHE)=2842.483 E(IMPR)=51.514 E(VDW )=1827.963 E(ELEC)=-27431.717 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=55.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21716.793 grad(E)=0.639 E(BOND)=691.746 E(ANGL)=240.039 | | E(DIHE)=2842.597 E(IMPR)=51.186 E(VDW )=1829.393 E(ELEC)=-27433.618 | | E(HARM)=0.000 E(CDIH)=6.696 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-21717.085 grad(E)=0.843 E(BOND)=691.534 E(ANGL)=239.930 | | E(DIHE)=2842.669 E(IMPR)=51.356 E(VDW )=1830.219 E(ELEC)=-27434.676 | | E(HARM)=0.000 E(CDIH)=6.772 E(NCS )=0.000 E(NOE )=55.111 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21718.737 grad(E)=1.095 E(BOND)=690.613 E(ANGL)=239.523 | | E(DIHE)=2842.771 E(IMPR)=51.612 E(VDW )=1832.169 E(ELEC)=-27437.208 | | E(HARM)=0.000 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=55.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21718.746 grad(E)=1.019 E(BOND)=690.649 E(ANGL)=239.534 | | E(DIHE)=2842.763 E(IMPR)=51.521 E(VDW )=1832.034 E(ELEC)=-27437.037 | | E(HARM)=0.000 E(CDIH)=6.716 E(NCS )=0.000 E(NOE )=55.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21720.159 grad(E)=0.930 E(BOND)=690.237 E(ANGL)=239.512 | | E(DIHE)=2842.864 E(IMPR)=51.466 E(VDW )=1834.028 E(ELEC)=-27439.988 | | E(HARM)=0.000 E(CDIH)=6.603 E(NCS )=0.000 E(NOE )=55.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21720.191 grad(E)=0.798 E(BOND)=690.248 E(ANGL)=239.487 | | E(DIHE)=2842.850 E(IMPR)=51.337 E(VDW )=1833.765 E(ELEC)=-27439.606 | | E(HARM)=0.000 E(CDIH)=6.615 E(NCS )=0.000 E(NOE )=55.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21721.520 grad(E)=0.539 E(BOND)=689.993 E(ANGL)=239.588 | | E(DIHE)=2842.915 E(IMPR)=50.933 E(VDW )=1834.934 E(ELEC)=-27441.663 | | E(HARM)=0.000 E(CDIH)=6.577 E(NCS )=0.000 E(NOE )=55.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-21721.957 grad(E)=0.724 E(BOND)=689.997 E(ANGL)=239.855 | | E(DIHE)=2842.994 E(IMPR)=50.935 E(VDW )=1836.115 E(ELEC)=-27443.693 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=55.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21723.636 grad(E)=0.680 E(BOND)=689.571 E(ANGL)=239.695 | | E(DIHE)=2843.033 E(IMPR)=50.639 E(VDW )=1838.103 E(ELEC)=-27446.762 | | E(HARM)=0.000 E(CDIH)=6.593 E(NCS )=0.000 E(NOE )=55.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-21723.679 grad(E)=0.794 E(BOND)=689.573 E(ANGL)=239.717 | | E(DIHE)=2843.045 E(IMPR)=50.699 E(VDW )=1838.481 E(ELEC)=-27447.331 | | E(HARM)=0.000 E(CDIH)=6.609 E(NCS )=0.000 E(NOE )=55.529 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-21724.677 grad(E)=1.345 E(BOND)=689.312 E(ANGL)=239.416 | | E(DIHE)=2843.054 E(IMPR)=51.107 E(VDW )=1840.964 E(ELEC)=-27450.907 | | E(HARM)=0.000 E(CDIH)=6.597 E(NCS )=0.000 E(NOE )=55.779 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-21724.892 grad(E)=0.919 E(BOND)=689.302 E(ANGL)=239.447 | | E(DIHE)=2843.048 E(IMPR)=50.640 E(VDW )=1840.219 E(ELEC)=-27449.850 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=55.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21726.442 grad(E)=0.605 E(BOND)=689.464 E(ANGL)=239.168 | | E(DIHE)=2842.995 E(IMPR)=50.280 E(VDW )=1842.011 E(ELEC)=-27452.807 | | E(HARM)=0.000 E(CDIH)=6.571 E(NCS )=0.000 E(NOE )=55.876 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21726.570 grad(E)=0.760 E(BOND)=689.648 E(ANGL)=239.142 | | E(DIHE)=2842.981 E(IMPR)=50.373 E(VDW )=1842.708 E(ELEC)=-27453.934 | | E(HARM)=0.000 E(CDIH)=6.569 E(NCS )=0.000 E(NOE )=55.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21727.927 grad(E)=0.749 E(BOND)=690.387 E(ANGL)=238.933 | | E(DIHE)=2842.929 E(IMPR)=50.519 E(VDW )=1844.463 E(ELEC)=-27457.794 | | E(HARM)=0.000 E(CDIH)=6.564 E(NCS )=0.000 E(NOE )=56.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21727.975 grad(E)=0.902 E(BOND)=690.610 E(ANGL)=238.926 | | E(DIHE)=2842.919 E(IMPR)=50.703 E(VDW )=1844.865 E(ELEC)=-27458.664 | | E(HARM)=0.000 E(CDIH)=6.565 E(NCS )=0.000 E(NOE )=56.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21729.084 grad(E)=0.879 E(BOND)=691.952 E(ANGL)=238.810 | | E(DIHE)=2842.982 E(IMPR)=50.906 E(VDW )=1847.057 E(ELEC)=-27463.586 | | E(HARM)=0.000 E(CDIH)=6.571 E(NCS )=0.000 E(NOE )=56.222 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21729.135 grad(E)=0.712 E(BOND)=691.669 E(ANGL)=238.796 | | E(DIHE)=2842.970 E(IMPR)=50.723 E(VDW )=1846.672 E(ELEC)=-27462.734 | | E(HARM)=0.000 E(CDIH)=6.568 E(NCS )=0.000 E(NOE )=56.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21730.235 grad(E)=0.492 E(BOND)=692.069 E(ANGL)=238.542 | | E(DIHE)=2842.993 E(IMPR)=50.528 E(VDW )=1847.764 E(ELEC)=-27464.967 | | E(HARM)=0.000 E(CDIH)=6.604 E(NCS )=0.000 E(NOE )=56.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-21730.591 grad(E)=0.682 E(BOND)=692.673 E(ANGL)=238.408 | | E(DIHE)=2843.024 E(IMPR)=50.692 E(VDW )=1848.850 E(ELEC)=-27467.144 | | E(HARM)=0.000 E(CDIH)=6.643 E(NCS )=0.000 E(NOE )=56.263 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-21732.050 grad(E)=0.680 E(BOND)=692.920 E(ANGL)=238.066 | | E(DIHE)=2842.801 E(IMPR)=50.698 E(VDW )=1850.835 E(ELEC)=-27470.361 | | E(HARM)=0.000 E(CDIH)=6.664 E(NCS )=0.000 E(NOE )=56.327 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21732.067 grad(E)=0.756 E(BOND)=692.996 E(ANGL)=238.055 | | E(DIHE)=2842.776 E(IMPR)=50.772 E(VDW )=1851.077 E(ELEC)=-27470.746 | | E(HARM)=0.000 E(CDIH)=6.669 E(NCS )=0.000 E(NOE )=56.335 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21733.036 grad(E)=1.119 E(BOND)=693.085 E(ANGL)=237.961 | | E(DIHE)=2842.742 E(IMPR)=51.060 E(VDW )=1853.422 E(ELEC)=-27474.428 | | E(HARM)=0.000 E(CDIH)=6.694 E(NCS )=0.000 E(NOE )=56.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-21733.166 grad(E)=0.811 E(BOND)=693.000 E(ANGL)=237.942 | | E(DIHE)=2842.748 E(IMPR)=50.728 E(VDW )=1852.815 E(ELEC)=-27473.489 | | E(HARM)=0.000 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=56.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21734.530 grad(E)=0.581 E(BOND)=692.939 E(ANGL)=237.842 | | E(DIHE)=2842.672 E(IMPR)=50.552 E(VDW )=1854.667 E(ELEC)=-27476.400 | | E(HARM)=0.000 E(CDIH)=6.718 E(NCS )=0.000 E(NOE )=56.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21734.616 grad(E)=0.720 E(BOND)=693.018 E(ANGL)=237.880 | | E(DIHE)=2842.651 E(IMPR)=50.657 E(VDW )=1855.269 E(ELEC)=-27477.328 | | E(HARM)=0.000 E(CDIH)=6.733 E(NCS )=0.000 E(NOE )=56.505 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21735.491 grad(E)=0.951 E(BOND)=692.739 E(ANGL)=237.972 | | E(DIHE)=2842.539 E(IMPR)=50.994 E(VDW )=1857.291 E(ELEC)=-27480.307 | | E(HARM)=0.000 E(CDIH)=6.716 E(NCS )=0.000 E(NOE )=56.566 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21735.540 grad(E)=0.763 E(BOND)=692.758 E(ANGL)=237.932 | | E(DIHE)=2842.558 E(IMPR)=50.782 E(VDW )=1856.909 E(ELEC)=-27479.751 | | E(HARM)=0.000 E(CDIH)=6.719 E(NCS )=0.000 E(NOE )=56.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21736.688 grad(E)=0.535 E(BOND)=692.327 E(ANGL)=237.960 | | E(DIHE)=2842.543 E(IMPR)=50.635 E(VDW )=1858.583 E(ELEC)=-27481.987 | | E(HARM)=0.000 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=56.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-21736.759 grad(E)=0.662 E(BOND)=692.277 E(ANGL)=238.024 | | E(DIHE)=2842.540 E(IMPR)=50.723 E(VDW )=1859.126 E(ELEC)=-27482.700 | | E(HARM)=0.000 E(CDIH)=6.682 E(NCS )=0.000 E(NOE )=56.568 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21737.640 grad(E)=0.809 E(BOND)=691.606 E(ANGL)=237.682 | | E(DIHE)=2842.585 E(IMPR)=50.965 E(VDW )=1860.849 E(ELEC)=-27484.466 | | E(HARM)=0.000 E(CDIH)=6.636 E(NCS )=0.000 E(NOE )=56.503 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21737.640 grad(E)=0.783 E(BOND)=691.623 E(ANGL)=237.690 | | E(DIHE)=2842.583 E(IMPR)=50.937 E(VDW )=1860.793 E(ELEC)=-27484.409 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=56.505 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21738.729 grad(E)=0.527 E(BOND)=691.074 E(ANGL)=237.355 | | E(DIHE)=2842.670 E(IMPR)=50.720 E(VDW )=1862.556 E(ELEC)=-27486.159 | | E(HARM)=0.000 E(CDIH)=6.632 E(NCS )=0.000 E(NOE )=56.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21738.794 grad(E)=0.643 E(BOND)=690.980 E(ANGL)=237.298 | | E(DIHE)=2842.699 E(IMPR)=50.788 E(VDW )=1863.106 E(ELEC)=-27486.696 | | E(HARM)=0.000 E(CDIH)=6.634 E(NCS )=0.000 E(NOE )=56.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21739.894 grad(E)=0.461 E(BOND)=690.945 E(ANGL)=237.116 | | E(DIHE)=2842.829 E(IMPR)=50.536 E(VDW )=1864.762 E(ELEC)=-27489.152 | | E(HARM)=0.000 E(CDIH)=6.708 E(NCS )=0.000 E(NOE )=56.362 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21740.112 grad(E)=0.637 E(BOND)=691.074 E(ANGL)=237.090 | | E(DIHE)=2842.930 E(IMPR)=50.609 E(VDW )=1865.910 E(ELEC)=-27490.831 | | E(HARM)=0.000 E(CDIH)=6.766 E(NCS )=0.000 E(NOE )=56.339 | | 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= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-21741.426 grad(E)=0.632 E(BOND)=691.960 E(ANGL)=237.354 | | E(DIHE)=2843.080 E(IMPR)=50.349 E(VDW )=1868.714 E(ELEC)=-27495.982 | | E(HARM)=0.000 E(CDIH)=6.813 E(NCS )=0.000 E(NOE )=56.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21741.426 grad(E)=0.646 E(BOND)=691.988 E(ANGL)=237.365 | | E(DIHE)=2843.084 E(IMPR)=50.354 E(VDW )=1868.775 E(ELEC)=-27496.093 | | E(HARM)=0.000 E(CDIH)=6.814 E(NCS )=0.000 E(NOE )=56.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0004 ----------------------- | Etotal =-21742.123 grad(E)=1.211 E(BOND)=692.779 E(ANGL)=237.401 | | E(DIHE)=2842.844 E(IMPR)=51.048 E(VDW )=1871.891 E(ELEC)=-27500.973 | | E(HARM)=0.000 E(CDIH)=6.723 E(NCS )=0.000 E(NOE )=56.165 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-21742.320 grad(E)=0.800 E(BOND)=692.448 E(ANGL)=237.333 | | E(DIHE)=2842.919 E(IMPR)=50.560 E(VDW )=1870.887 E(ELEC)=-27499.416 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=56.202 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21743.304 grad(E)=0.558 E(BOND)=692.915 E(ANGL)=237.191 | | E(DIHE)=2842.673 E(IMPR)=50.616 E(VDW )=1873.051 E(ELEC)=-27502.580 | | E(HARM)=0.000 E(CDIH)=6.718 E(NCS )=0.000 E(NOE )=56.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21743.314 grad(E)=0.615 E(BOND)=692.991 E(ANGL)=237.190 | | E(DIHE)=2842.646 E(IMPR)=50.679 E(VDW )=1873.297 E(ELEC)=-27502.935 | | E(HARM)=0.000 E(CDIH)=6.716 E(NCS )=0.000 E(NOE )=56.103 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21744.193 grad(E)=0.454 E(BOND)=693.115 E(ANGL)=236.932 | | E(DIHE)=2842.620 E(IMPR)=50.677 E(VDW )=1874.746 E(ELEC)=-27505.079 | | E(HARM)=0.000 E(CDIH)=6.727 E(NCS )=0.000 E(NOE )=56.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-21744.522 grad(E)=0.661 E(BOND)=693.459 E(ANGL)=236.776 | | E(DIHE)=2842.600 E(IMPR)=50.921 E(VDW )=1876.344 E(ELEC)=-27507.410 | | E(HARM)=0.000 E(CDIH)=6.754 E(NCS )=0.000 E(NOE )=56.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21745.050 grad(E)=1.178 E(BOND)=694.365 E(ANGL)=236.691 | | E(DIHE)=2842.713 E(IMPR)=51.324 E(VDW )=1879.395 E(ELEC)=-27512.253 | | E(HARM)=0.000 E(CDIH)=6.716 E(NCS )=0.000 E(NOE )=55.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-21745.295 grad(E)=0.718 E(BOND)=693.968 E(ANGL)=236.675 | | E(DIHE)=2842.670 E(IMPR)=50.878 E(VDW )=1878.289 E(ELEC)=-27510.513 | | E(HARM)=0.000 E(CDIH)=6.728 E(NCS )=0.000 E(NOE )=56.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21746.302 grad(E)=0.476 E(BOND)=694.449 E(ANGL)=236.625 | | E(DIHE)=2842.646 E(IMPR)=50.711 E(VDW )=1880.174 E(ELEC)=-27513.579 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=56.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-21746.405 grad(E)=0.607 E(BOND)=694.753 E(ANGL)=236.665 | | E(DIHE)=2842.639 E(IMPR)=50.799 E(VDW )=1881.009 E(ELEC)=-27514.919 | | E(HARM)=0.000 E(CDIH)=6.652 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21747.440 grad(E)=0.483 E(BOND)=694.450 E(ANGL)=236.620 | | E(DIHE)=2842.514 E(IMPR)=50.701 E(VDW )=1882.895 E(ELEC)=-27517.320 | | E(HARM)=0.000 E(CDIH)=6.673 E(NCS )=0.000 E(NOE )=56.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21747.552 grad(E)=0.644 E(BOND)=694.416 E(ANGL)=236.667 | | E(DIHE)=2842.462 E(IMPR)=50.822 E(VDW )=1883.764 E(ELEC)=-27518.410 | | E(HARM)=0.000 E(CDIH)=6.684 E(NCS )=0.000 E(NOE )=56.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21748.140 grad(E)=1.019 E(BOND)=693.390 E(ANGL)=236.824 | | E(DIHE)=2842.548 E(IMPR)=50.914 E(VDW )=1886.526 E(ELEC)=-27521.245 | | E(HARM)=0.000 E(CDIH)=6.756 E(NCS )=0.000 E(NOE )=56.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21748.323 grad(E)=0.655 E(BOND)=693.654 E(ANGL)=236.726 | | E(DIHE)=2842.518 E(IMPR)=50.643 E(VDW )=1885.614 E(ELEC)=-27520.320 | | E(HARM)=0.000 E(CDIH)=6.729 E(NCS )=0.000 E(NOE )=56.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21749.149 grad(E)=0.567 E(BOND)=692.909 E(ANGL)=236.839 | | E(DIHE)=2842.558 E(IMPR)=50.437 E(VDW )=1887.451 E(ELEC)=-27522.275 | | E(HARM)=0.000 E(CDIH)=6.737 E(NCS )=0.000 E(NOE )=56.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21749.153 grad(E)=0.608 E(BOND)=692.866 E(ANGL)=236.856 | | E(DIHE)=2842.562 E(IMPR)=50.455 E(VDW )=1887.591 E(ELEC)=-27522.423 | | E(HARM)=0.000 E(CDIH)=6.737 E(NCS )=0.000 E(NOE )=56.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21749.848 grad(E)=0.649 E(BOND)=692.602 E(ANGL)=237.018 | | E(DIHE)=2842.493 E(IMPR)=50.526 E(VDW )=1889.279 E(ELEC)=-27524.687 | | E(HARM)=0.000 E(CDIH)=6.653 E(NCS )=0.000 E(NOE )=56.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21749.848 grad(E)=0.640 E(BOND)=692.604 E(ANGL)=237.014 | | E(DIHE)=2842.494 E(IMPR)=50.519 E(VDW )=1889.255 E(ELEC)=-27524.656 | | E(HARM)=0.000 E(CDIH)=6.654 E(NCS )=0.000 E(NOE )=56.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21750.607 grad(E)=0.521 E(BOND)=692.642 E(ANGL)=237.139 | | E(DIHE)=2842.451 E(IMPR)=50.515 E(VDW )=1890.867 E(ELEC)=-27527.116 | | E(HARM)=0.000 E(CDIH)=6.579 E(NCS )=0.000 E(NOE )=56.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-21750.613 grad(E)=0.569 E(BOND)=692.660 E(ANGL)=237.162 | | E(DIHE)=2842.447 E(IMPR)=50.555 E(VDW )=1891.029 E(ELEC)=-27527.360 | | E(HARM)=0.000 E(CDIH)=6.572 E(NCS )=0.000 E(NOE )=56.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21751.414 grad(E)=0.486 E(BOND)=692.595 E(ANGL)=236.983 | | E(DIHE)=2842.426 E(IMPR)=50.452 E(VDW )=1892.398 E(ELEC)=-27529.210 | | E(HARM)=0.000 E(CDIH)=6.584 E(NCS )=0.000 E(NOE )=56.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21751.504 grad(E)=0.660 E(BOND)=692.644 E(ANGL)=236.949 | | E(DIHE)=2842.419 E(IMPR)=50.542 E(VDW )=1893.041 E(ELEC)=-27530.067 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=56.374 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21752.087 grad(E)=0.789 E(BOND)=692.611 E(ANGL)=236.572 | | E(DIHE)=2842.453 E(IMPR)=50.586 E(VDW )=1895.037 E(ELEC)=-27532.365 | | E(HARM)=0.000 E(CDIH)=6.602 E(NCS )=0.000 E(NOE )=56.417 | | 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= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-21752.166 grad(E)=0.568 E(BOND)=692.580 E(ANGL)=236.637 | | E(DIHE)=2842.443 E(IMPR)=50.427 E(VDW )=1894.520 E(ELEC)=-27531.777 | | E(HARM)=0.000 E(CDIH)=6.599 E(NCS )=0.000 E(NOE )=56.406 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21752.926 grad(E)=0.389 E(BOND)=692.614 E(ANGL)=236.293 | | E(DIHE)=2842.518 E(IMPR)=50.250 E(VDW )=1895.538 E(ELEC)=-27533.136 | | E(HARM)=0.000 E(CDIH)=6.579 E(NCS )=0.000 E(NOE )=56.417 | | 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= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-21753.174 grad(E)=0.533 E(BOND)=692.818 E(ANGL)=236.066 | | E(DIHE)=2842.599 E(IMPR)=50.257 E(VDW )=1896.552 E(ELEC)=-27534.467 | | E(HARM)=0.000 E(CDIH)=6.571 E(NCS )=0.000 E(NOE )=56.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0004 ----------------------- | Etotal =-21753.938 grad(E)=0.723 E(BOND)=693.733 E(ANGL)=235.831 | | E(DIHE)=2842.630 E(IMPR)=50.517 E(VDW )=1898.295 E(ELEC)=-27537.953 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=56.467 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21753.949 grad(E)=0.646 E(BOND)=693.616 E(ANGL)=235.841 | | E(DIHE)=2842.626 E(IMPR)=50.442 E(VDW )=1898.112 E(ELEC)=-27537.592 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=56.463 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21754.451 grad(E)=0.805 E(BOND)=694.536 E(ANGL)=235.842 | | E(DIHE)=2842.662 E(IMPR)=50.677 E(VDW )=1899.649 E(ELEC)=-27540.853 | | E(HARM)=0.000 E(CDIH)=6.548 E(NCS )=0.000 E(NOE )=56.489 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-21754.522 grad(E)=0.573 E(BOND)=694.261 E(ANGL)=235.819 | | E(DIHE)=2842.652 E(IMPR)=50.479 E(VDW )=1899.246 E(ELEC)=-27540.007 | | E(HARM)=0.000 E(CDIH)=6.546 E(NCS )=0.000 E(NOE )=56.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21755.165 grad(E)=0.387 E(BOND)=694.486 E(ANGL)=235.745 | | E(DIHE)=2842.698 E(IMPR)=50.397 E(VDW )=1900.095 E(ELEC)=-27541.606 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=56.477 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21755.326 grad(E)=0.511 E(BOND)=694.777 E(ANGL)=235.746 | | E(DIHE)=2842.741 E(IMPR)=50.500 E(VDW )=1900.791 E(ELEC)=-27542.898 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=56.474 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21756.115 grad(E)=0.466 E(BOND)=694.645 E(ANGL)=235.442 | | E(DIHE)=2842.766 E(IMPR)=50.354 E(VDW )=1901.916 E(ELEC)=-27544.182 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=56.412 | | E(COUP)=0.000 E(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 =-21756.159 grad(E)=0.582 E(BOND)=694.663 E(ANGL)=235.388 | | E(DIHE)=2842.776 E(IMPR)=50.396 E(VDW )=1902.255 E(ELEC)=-27544.562 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=56.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21756.578 grad(E)=0.921 E(BOND)=694.495 E(ANGL)=235.138 | | E(DIHE)=2842.862 E(IMPR)=50.480 E(VDW )=1903.735 E(ELEC)=-27546.101 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=56.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-21756.715 grad(E)=0.590 E(BOND)=694.505 E(ANGL)=235.189 | | E(DIHE)=2842.832 E(IMPR)=50.262 E(VDW )=1903.239 E(ELEC)=-27545.592 | | E(HARM)=0.000 E(CDIH)=6.532 E(NCS )=0.000 E(NOE )=56.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21757.421 grad(E)=0.391 E(BOND)=694.389 E(ANGL)=235.066 | | E(DIHE)=2842.860 E(IMPR)=50.155 E(VDW )=1904.165 E(ELEC)=-27546.842 | | E(HARM)=0.000 E(CDIH)=6.565 E(NCS )=0.000 E(NOE )=56.222 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-21757.475 grad(E)=0.486 E(BOND)=694.405 E(ANGL)=235.062 | | E(DIHE)=2842.872 E(IMPR)=50.208 E(VDW )=1904.507 E(ELEC)=-27547.298 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=56.188 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21758.116 grad(E)=0.423 E(BOND)=694.245 E(ANGL)=235.319 | | E(DIHE)=2842.877 E(IMPR)=50.158 E(VDW )=1905.294 E(ELEC)=-27548.675 | | E(HARM)=0.000 E(CDIH)=6.586 E(NCS )=0.000 E(NOE )=56.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21758.169 grad(E)=0.548 E(BOND)=694.241 E(ANGL)=235.452 | | E(DIHE)=2842.881 E(IMPR)=50.226 E(VDW )=1905.599 E(ELEC)=-27549.201 | | E(HARM)=0.000 E(CDIH)=6.591 E(NCS )=0.000 E(NOE )=56.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21758.564 grad(E)=0.809 E(BOND)=694.027 E(ANGL)=235.684 | | E(DIHE)=2842.975 E(IMPR)=50.373 E(VDW )=1906.636 E(ELEC)=-27550.779 | | E(HARM)=0.000 E(CDIH)=6.603 E(NCS )=0.000 E(NOE )=55.918 | | 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= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21758.654 grad(E)=0.546 E(BOND)=694.055 E(ANGL)=235.591 | | E(DIHE)=2842.946 E(IMPR)=50.186 E(VDW )=1906.321 E(ELEC)=-27550.306 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=55.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21759.234 grad(E)=0.445 E(BOND)=693.755 E(ANGL)=235.415 | | E(DIHE)=2842.982 E(IMPR)=50.197 E(VDW )=1907.020 E(ELEC)=-27551.093 | | E(HARM)=0.000 E(CDIH)=6.595 E(NCS )=0.000 E(NOE )=55.896 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21759.260 grad(E)=0.540 E(BOND)=693.707 E(ANGL)=235.389 | | E(DIHE)=2842.993 E(IMPR)=50.268 E(VDW )=1907.205 E(ELEC)=-27551.298 | | E(HARM)=0.000 E(CDIH)=6.596 E(NCS )=0.000 E(NOE )=55.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21759.790 grad(E)=0.583 E(BOND)=693.494 E(ANGL)=235.234 | | E(DIHE)=2842.981 E(IMPR)=50.296 E(VDW )=1908.076 E(ELEC)=-27552.293 | | E(HARM)=0.000 E(CDIH)=6.584 E(NCS )=0.000 E(NOE )=55.838 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21759.796 grad(E)=0.531 E(BOND)=693.502 E(ANGL)=235.241 | | E(DIHE)=2842.982 E(IMPR)=50.261 E(VDW )=1907.998 E(ELEC)=-27552.205 | | E(HARM)=0.000 E(CDIH)=6.584 E(NCS )=0.000 E(NOE )=55.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21760.406 grad(E)=0.412 E(BOND)=693.634 E(ANGL)=235.364 | | E(DIHE)=2842.993 E(IMPR)=50.079 E(VDW )=1908.791 E(ELEC)=-27553.647 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=55.820 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21760.425 grad(E)=0.483 E(BOND)=693.691 E(ANGL)=235.407 | | E(DIHE)=2842.997 E(IMPR)=50.099 E(VDW )=1908.960 E(ELEC)=-27553.949 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=55.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21761.053 grad(E)=0.435 E(BOND)=694.296 E(ANGL)=235.700 | | E(DIHE)=2842.877 E(IMPR)=50.002 E(VDW )=1909.826 E(ELEC)=-27556.110 | | E(HARM)=0.000 E(CDIH)=6.548 E(NCS )=0.000 E(NOE )=55.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21761.081 grad(E)=0.529 E(BOND)=694.491 E(ANGL)=235.800 | | E(DIHE)=2842.848 E(IMPR)=50.039 E(VDW )=1910.052 E(ELEC)=-27556.668 | | E(HARM)=0.000 E(CDIH)=6.548 E(NCS )=0.000 E(NOE )=55.808 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21761.428 grad(E)=0.812 E(BOND)=695.276 E(ANGL)=235.855 | | E(DIHE)=2842.786 E(IMPR)=50.258 E(VDW )=1911.194 E(ELEC)=-27559.172 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=55.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-21761.526 grad(E)=0.534 E(BOND)=694.989 E(ANGL)=235.813 | | E(DIHE)=2842.805 E(IMPR)=50.046 E(VDW )=1910.825 E(ELEC)=-27558.372 | | E(HARM)=0.000 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=55.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21762.121 grad(E)=0.366 E(BOND)=695.244 E(ANGL)=235.509 | | E(DIHE)=2842.813 E(IMPR)=49.966 E(VDW )=1911.567 E(ELEC)=-27559.630 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=55.823 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-21762.196 grad(E)=0.474 E(BOND)=695.443 E(ANGL)=235.399 | | E(DIHE)=2842.820 E(IMPR)=50.021 E(VDW )=1911.943 E(ELEC)=-27560.258 | | E(HARM)=0.000 E(CDIH)=6.608 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-21762.685 grad(E)=0.625 E(BOND)=695.458 E(ANGL)=235.109 | | E(DIHE)=2842.708 E(IMPR)=50.171 E(VDW )=1912.834 E(ELEC)=-27561.423 | | E(HARM)=0.000 E(CDIH)=6.621 E(NCS )=0.000 E(NOE )=55.838 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21762.687 grad(E)=0.588 E(BOND)=695.450 E(ANGL)=235.122 | | E(DIHE)=2842.714 E(IMPR)=50.144 E(VDW )=1912.780 E(ELEC)=-27561.354 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=55.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21763.171 grad(E)=0.436 E(BOND)=695.496 E(ANGL)=235.077 | | E(DIHE)=2842.629 E(IMPR)=50.099 E(VDW )=1913.622 E(ELEC)=-27562.554 | | E(HARM)=0.000 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=55.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21763.171 grad(E)=0.431 E(BOND)=695.494 E(ANGL)=235.076 | | E(DIHE)=2842.630 E(IMPR)=50.096 E(VDW )=1913.611 E(ELEC)=-27562.538 | | E(HARM)=0.000 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=55.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21763.592 grad(E)=0.315 E(BOND)=695.563 E(ANGL)=235.174 | | E(DIHE)=2842.657 E(IMPR)=49.991 E(VDW )=1913.973 E(ELEC)=-27563.413 | | E(HARM)=0.000 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=55.849 | | 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= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-21763.787 grad(E)=0.444 E(BOND)=695.775 E(ANGL)=235.372 | | E(DIHE)=2842.700 E(IMPR)=49.984 E(VDW )=1914.446 E(ELEC)=-27564.534 | | E(HARM)=0.000 E(CDIH)=6.618 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0004 ----------------------- | Etotal =-21764.321 grad(E)=0.554 E(BOND)=695.643 E(ANGL)=235.450 | | E(DIHE)=2842.532 E(IMPR)=49.935 E(VDW )=1915.306 E(ELEC)=-27565.614 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=55.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21764.331 grad(E)=0.488 E(BOND)=695.640 E(ANGL)=235.429 | | E(DIHE)=2842.550 E(IMPR)=49.903 E(VDW )=1915.204 E(ELEC)=-27565.487 | | E(HARM)=0.000 E(CDIH)=6.616 E(NCS )=0.000 E(NOE )=55.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21764.665 grad(E)=0.699 E(BOND)=695.047 E(ANGL)=235.225 | | E(DIHE)=2842.467 E(IMPR)=50.007 E(VDW )=1915.975 E(ELEC)=-27565.756 | | E(HARM)=0.000 E(CDIH)=6.602 E(NCS )=0.000 E(NOE )=55.766 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-21764.723 grad(E)=0.494 E(BOND)=695.183 E(ANGL)=235.264 | | E(DIHE)=2842.490 E(IMPR)=49.880 E(VDW )=1915.759 E(ELEC)=-27565.682 | | E(HARM)=0.000 E(CDIH)=6.605 E(NCS )=0.000 E(NOE )=55.779 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21765.212 grad(E)=0.355 E(BOND)=694.712 E(ANGL)=235.018 | | E(DIHE)=2842.499 E(IMPR)=49.814 E(VDW )=1916.239 E(ELEC)=-27565.860 | | E(HARM)=0.000 E(CDIH)=6.611 E(NCS )=0.000 E(NOE )=55.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21765.244 grad(E)=0.438 E(BOND)=694.595 E(ANGL)=234.958 | | E(DIHE)=2842.504 E(IMPR)=49.856 E(VDW )=1916.397 E(ELEC)=-27565.916 | | E(HARM)=0.000 E(CDIH)=6.613 E(NCS )=0.000 E(NOE )=55.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21765.684 grad(E)=0.479 E(BOND)=694.606 E(ANGL)=234.872 | | E(DIHE)=2842.475 E(IMPR)=49.999 E(VDW )=1916.791 E(ELEC)=-27566.808 | | E(HARM)=0.000 E(CDIH)=6.636 E(NCS )=0.000 E(NOE )=55.745 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21765.689 grad(E)=0.533 E(BOND)=694.618 E(ANGL)=234.869 | | E(DIHE)=2842.472 E(IMPR)=50.044 E(VDW )=1916.840 E(ELEC)=-27566.917 | | E(HARM)=0.000 E(CDIH)=6.640 E(NCS )=0.000 E(NOE )=55.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21766.122 grad(E)=0.457 E(BOND)=694.997 E(ANGL)=234.947 | | E(DIHE)=2842.491 E(IMPR)=50.087 E(VDW )=1917.260 E(ELEC)=-27568.309 | | E(HARM)=0.000 E(CDIH)=6.663 E(NCS )=0.000 E(NOE )=55.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21766.122 grad(E)=0.444 E(BOND)=694.983 E(ANGL)=234.943 | | E(DIHE)=2842.491 E(IMPR)=50.078 E(VDW )=1917.248 E(ELEC)=-27568.270 | | E(HARM)=0.000 E(CDIH)=6.663 E(NCS )=0.000 E(NOE )=55.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21766.520 grad(E)=0.362 E(BOND)=695.189 E(ANGL)=234.920 | | E(DIHE)=2842.538 E(IMPR)=50.058 E(VDW )=1917.550 E(ELEC)=-27569.152 | | E(HARM)=0.000 E(CDIH)=6.644 E(NCS )=0.000 E(NOE )=55.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-21766.568 grad(E)=0.487 E(BOND)=695.324 E(ANGL)=234.931 | | E(DIHE)=2842.562 E(IMPR)=50.126 E(VDW )=1917.699 E(ELEC)=-27569.581 | | E(HARM)=0.000 E(CDIH)=6.639 E(NCS )=0.000 E(NOE )=55.731 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21766.963 grad(E)=0.450 E(BOND)=695.547 E(ANGL)=234.777 | | E(DIHE)=2842.571 E(IMPR)=50.097 E(VDW )=1918.167 E(ELEC)=-27570.474 | | E(HARM)=0.000 E(CDIH)=6.614 E(NCS )=0.000 E(NOE )=55.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21766.968 grad(E)=0.404 E(BOND)=695.515 E(ANGL)=234.786 | | E(DIHE)=2842.569 E(IMPR)=50.073 E(VDW )=1918.119 E(ELEC)=-27570.384 | | E(HARM)=0.000 E(CDIH)=6.616 E(NCS )=0.000 E(NOE )=55.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21767.374 grad(E)=0.289 E(BOND)=695.538 E(ANGL)=234.614 | | E(DIHE)=2842.583 E(IMPR)=49.910 E(VDW )=1918.334 E(ELEC)=-27570.721 | | E(HARM)=0.000 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=55.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-21767.485 grad(E)=0.396 E(BOND)=695.643 E(ANGL)=234.520 | | E(DIHE)=2842.597 E(IMPR)=49.850 E(VDW )=1918.524 E(ELEC)=-27571.009 | | E(HARM)=0.000 E(CDIH)=6.607 E(NCS )=0.000 E(NOE )=55.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0004 ----------------------- | Etotal =-21767.888 grad(E)=0.584 E(BOND)=696.229 E(ANGL)=234.584 | | E(DIHE)=2842.495 E(IMPR)=49.848 E(VDW )=1918.756 E(ELEC)=-27572.188 | | E(HARM)=0.000 E(CDIH)=6.605 E(NCS )=0.000 E(NOE )=55.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-21767.903 grad(E)=0.487 E(BOND)=696.115 E(ANGL)=234.561 | | E(DIHE)=2842.511 E(IMPR)=49.803 E(VDW )=1918.717 E(ELEC)=-27571.999 | | E(HARM)=0.000 E(CDIH)=6.605 E(NCS )=0.000 E(NOE )=55.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21768.244 grad(E)=0.494 E(BOND)=696.608 E(ANGL)=234.828 | | E(DIHE)=2842.437 E(IMPR)=49.768 E(VDW )=1918.856 E(ELEC)=-27573.077 | | E(HARM)=0.000 E(CDIH)=6.576 E(NCS )=0.000 E(NOE )=55.760 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21768.256 grad(E)=0.416 E(BOND)=696.517 E(ANGL)=234.776 | | E(DIHE)=2842.449 E(IMPR)=49.735 E(VDW )=1918.833 E(ELEC)=-27572.910 | | E(HARM)=0.000 E(CDIH)=6.579 E(NCS )=0.000 E(NOE )=55.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21768.633 grad(E)=0.300 E(BOND)=696.541 E(ANGL)=234.846 | | E(DIHE)=2842.412 E(IMPR)=49.743 E(VDW )=1918.894 E(ELEC)=-27573.374 | | E(HARM)=0.000 E(CDIH)=6.566 E(NCS )=0.000 E(NOE )=55.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-21768.698 grad(E)=0.407 E(BOND)=696.602 E(ANGL)=234.917 | | E(DIHE)=2842.393 E(IMPR)=49.835 E(VDW )=1918.934 E(ELEC)=-27573.662 | | E(HARM)=0.000 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=55.724 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-21769.013 grad(E)=0.583 E(BOND)=696.374 E(ANGL)=234.788 | | E(DIHE)=2842.321 E(IMPR)=50.073 E(VDW )=1918.986 E(ELEC)=-27573.794 | | E(HARM)=0.000 E(CDIH)=6.558 E(NCS )=0.000 E(NOE )=55.681 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-21769.031 grad(E)=0.470 E(BOND)=696.401 E(ANGL)=234.801 | | E(DIHE)=2842.334 E(IMPR)=49.981 E(VDW )=1918.975 E(ELEC)=-27573.770 | | E(HARM)=0.000 E(CDIH)=6.557 E(NCS )=0.000 E(NOE )=55.689 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21769.341 grad(E)=0.411 E(BOND)=696.127 E(ANGL)=234.701 | | E(DIHE)=2842.292 E(IMPR)=50.012 E(VDW )=1919.010 E(ELEC)=-27573.695 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=55.651 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21769.342 grad(E)=0.384 E(BOND)=696.141 E(ANGL)=234.705 | | E(DIHE)=2842.294 E(IMPR)=49.995 E(VDW )=1919.007 E(ELEC)=-27573.700 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=55.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21769.670 grad(E)=0.277 E(BOND)=695.919 E(ANGL)=234.709 | | E(DIHE)=2842.293 E(IMPR)=49.905 E(VDW )=1919.030 E(ELEC)=-27573.721 | | E(HARM)=0.000 E(CDIH)=6.568 E(NCS )=0.000 E(NOE )=55.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-21769.827 grad(E)=0.372 E(BOND)=695.727 E(ANGL)=234.777 | | E(DIHE)=2842.294 E(IMPR)=49.874 E(VDW )=1919.067 E(ELEC)=-27573.745 | | E(HARM)=0.000 E(CDIH)=6.586 E(NCS )=0.000 E(NOE )=55.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.028, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.944 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.234 E(NOE)= 2.731 ========== spectrum 1 restraint 71 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.413 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.243 E(NOE)= 2.962 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.389 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.249 E(NOE)= 3.093 ========== spectrum 1 restraint 710 ========== set-i-atoms 78 ASP HN set-j-atoms 78 ASP HB1 R= 3.409 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.239 E(NOE)= 2.861 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.314 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.234 E(NOE)= 2.733 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 5 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 5 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.912 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.112 E(NOE)= 0.630 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.943 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.143 E(NOE)= 1.029 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.990 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.130 E(NOE)= 0.846 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.975 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.115 E(NOE)= 0.658 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.944 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.234 E(NOE)= 2.731 ========== spectrum 1 restraint 44 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.929 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.159 E(NOE)= 1.259 ========== spectrum 1 restraint 71 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.413 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.243 E(NOE)= 2.962 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.412 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.172 E(NOE)= 1.472 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.389 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.249 E(NOE)= 3.093 ========== spectrum 1 restraint 91 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.263 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.153 E(NOE)= 1.170 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.374 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.164 E(NOE)= 1.343 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.584 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.134 E(NOE)= 0.900 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.606 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.156 E(NOE)= 1.222 ========== spectrum 1 restraint 125 ========== set-i-atoms 63 LEU HA set-j-atoms 66 LYS HN R= 3.409 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.109 E(NOE)= 0.590 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.496 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.196 E(NOE)= 1.920 ========== spectrum 1 restraint 135 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.522 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.132 E(NOE)= 0.871 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.446 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.146 E(NOE)= 1.066 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.438 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.138 E(NOE)= 0.959 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.550 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.130 E(NOE)= 0.841 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.463 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.193 E(NOE)= 1.857 ========== spectrum 1 restraint 199 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.725 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.175 E(NOE)= 1.528 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.352 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.182 E(NOE)= 1.652 ========== spectrum 1 restraint 213 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.810 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.110 E(NOE)= 0.603 ========== spectrum 1 restraint 263 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.947 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.177 E(NOE)= 1.559 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.489 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.129 E(NOE)= 0.834 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.825 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.125 E(NOE)= 0.775 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.537 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.117 E(NOE)= 0.685 ========== spectrum 1 restraint 710 ========== set-i-atoms 78 ASP HN set-j-atoms 78 ASP HB1 R= 3.409 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.239 E(NOE)= 2.861 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.624 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.144 E(NOE)= 1.039 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.523 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.103 E(NOE)= 0.532 ========== spectrum 1 restraint 779 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB2 R= 3.518 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.158 E(NOE)= 1.251 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.644 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.194 E(NOE)= 1.878 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.889 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.129 E(NOE)= 0.829 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.314 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.234 E(NOE)= 2.733 ========== spectrum 1 restraint 817 ========== set-i-atoms 111 LYS HN set-j-atoms 111 LYS HG1 R= 4.456 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.136 E(NOE)= 0.926 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 35 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 35 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 35.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.276432E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.764 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.764444 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.262 1.329 -0.067 1.128 250.000 ( 21 N | 21 CA ) 1.404 1.458 -0.054 0.721 250.000 ( 95 N | 95 CA ) 1.404 1.458 -0.054 0.724 250.000 ( 97 N | 97 CA ) 1.403 1.458 -0.055 0.745 250.000 ( 111 N | 111 CA ) 1.394 1.458 -0.064 1.011 250.000 ( 123 N | 123 CA ) 1.404 1.458 -0.054 0.741 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188203E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 8 HE2 | 8 NE2 | 8 CE1 ) 119.831 125.190 -5.359 0.437 50.000 ( 25 HN | 25 N | 25 CA ) 112.510 119.237 -6.726 0.689 50.000 ( 31 HN | 31 N | 31 CA ) 113.016 119.237 -6.220 0.589 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.424 109.283 -5.860 0.523 50.000 ( 30 C | 31 N | 31 HN ) 125.498 119.249 6.249 0.595 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.202 108.693 5.509 0.462 50.000 ( 40 N | 40 CA | 40 HA ) 102.571 108.051 -5.480 0.457 50.000 ( 74 N | 74 CA | 74 C ) 105.245 111.140 -5.894 2.646 250.000 ( 74 CA | 74 CB | 74 CG ) 120.458 114.059 6.399 3.118 250.000 ( 74 CB | 74 CG | 74 CD ) 117.028 111.312 5.716 2.488 250.000 ( 78 HN | 78 N | 78 CA ) 112.725 119.237 -6.511 0.646 50.000 ( 77 C | 78 N | 78 HN ) 126.074 119.249 6.825 0.710 50.000 ( 80 HN | 80 N | 80 CA ) 113.811 119.237 -5.426 0.448 50.000 ( 97 HN | 97 N | 97 CA ) 113.541 119.237 -5.695 0.494 50.000 ( 100 N | 100 CA | 100 HA ) 101.115 108.051 -6.936 0.733 50.000 ( 105 CA | 105 CB | 105 HB2 ) 104.121 109.283 -5.163 0.406 50.000 ( 111 CB | 111 CG | 111 HG1 ) 103.658 108.724 -5.066 0.391 50.000 ( 111 CE | 111 NZ | 111 HZ1 ) 115.387 109.469 5.918 0.533 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.578 109.283 -6.706 0.685 50.000 ( 123 HN | 123 N | 123 CA ) 111.475 119.237 -7.761 0.917 50.000 ( 123 CA | 123 CB | 123 HB2 ) 104.123 109.283 -5.160 0.406 50.000 ( 122 C | 123 N | 123 HN ) 126.198 119.249 6.949 0.735 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 22 RMS deviation= 1.037 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.03733 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 22.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 8 CA | 8 C | 9 N | 9 CA ) 173.233 180.000 6.767 1.395 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 174.935 180.000 5.065 0.781 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) -172.712 180.000 -7.288 1.618 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.351 180.000 -5.649 0.972 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.748 180.000 5.252 0.840 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.903 180.000 -6.097 1.132 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) 174.205 180.000 5.795 1.023 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 171.856 180.000 8.144 2.021 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 8 RMS deviation= 1.071 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.07138 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 8.00000 (real) X-PLOR> X-PLOR> if ($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: 1960 atoms have been selected out of 5917 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5917 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 11048 exclusions, 5050 interactions(1-4) and 5998 GB exclusions NBONDS: found 202533 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4498.991 grad(E)=2.524 E(BOND)=61.318 E(ANGL)=184.925 | | E(DIHE)=568.459 E(IMPR)=49.874 E(VDW )=-579.876 E(ELEC)=-4845.869 | | E(HARM)=0.000 E(CDIH)=6.586 E(NCS )=0.000 E(NOE )=55.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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: 1960 atoms have been selected out of 5917 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/refined_input/refined_9.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 5917 current= 0 HEAP: maximum use= 2724680 current use= 822672 X-PLOR: total CPU time= 1106.3800 s X-PLOR: entry time at 01:14:00 11-Sep-04 X-PLOR: exit time at 01:32:28 11-Sep-04