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: 27-Dec-04 00:05:59 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_19.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_19.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_19.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_19.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/at1g16640/9valid/7e/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:26-Dec-04 23:41:46 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(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/at1g16640/9valid/7e/analyzed_input/analyzed_19.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 2789.85 COOR>REMARK E-NOE_restraints: 33.3728 COOR>REMARK E-CDIH_restraints: 4.7812 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.318199E-02 COOR>REMARK RMS-CDIH_restraints: 0.746048 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 7 16 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:26-Dec-04 23:57:59 created by user: COOR>ATOM 1 HA MET 1 2.327 -1.020 -1.493 1.00 0.00 COOR>ATOM 2 CB MET 1 1.208 0.591 -2.361 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:30:57 $ X-PLOR>!$RCSfile: waterrefine19.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 35.325000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.735000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 26.234000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -17.877000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 42.478000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -5.658000 X-PLOR>evaluate ($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= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1686(MAXA= 36000) NBOND= 1707(MAXB= 36000) NTHETA= 3067(MAXT= 36000) NGRP= 107(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2334(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3283(MAXT= 36000) NGRP= 323(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1686(MAXA= 36000) NBOND= 1707(MAXB= 36000) NTHETA= 3067(MAXT= 36000) NGRP= 107(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2334(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3283(MAXT= 36000) NGRP= 323(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1896(MAXA= 36000) NBOND= 1847(MAXB= 36000) NTHETA= 3137(MAXT= 36000) NGRP= 177(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2544(MAXA= 36000) NBOND= 2279(MAXB= 36000) NTHETA= 3353(MAXT= 36000) NGRP= 393(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2088(MAXA= 36000) NBOND= 1975(MAXB= 36000) NTHETA= 3201(MAXT= 36000) NGRP= 241(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2736(MAXA= 36000) NBOND= 2407(MAXB= 36000) NTHETA= 3417(MAXT= 36000) NGRP= 457(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2259(MAXA= 36000) NBOND= 2089(MAXB= 36000) NTHETA= 3258(MAXT= 36000) NGRP= 298(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2907(MAXA= 36000) NBOND= 2521(MAXB= 36000) NTHETA= 3474(MAXT= 36000) NGRP= 514(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2301(MAXA= 36000) NBOND= 2117(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 312(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2949(MAXA= 36000) NBOND= 2549(MAXB= 36000) NTHETA= 3488(MAXT= 36000) NGRP= 528(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2313(MAXA= 36000) NBOND= 2125(MAXB= 36000) NTHETA= 3276(MAXT= 36000) NGRP= 316(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2961(MAXA= 36000) NBOND= 2557(MAXB= 36000) NTHETA= 3492(MAXT= 36000) NGRP= 532(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2451(MAXA= 36000) NBOND= 2217(MAXB= 36000) NTHETA= 3322(MAXT= 36000) NGRP= 362(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3099(MAXA= 36000) NBOND= 2649(MAXB= 36000) NTHETA= 3538(MAXT= 36000) NGRP= 578(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2556(MAXA= 36000) NBOND= 2287(MAXB= 36000) NTHETA= 3357(MAXT= 36000) NGRP= 397(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3204(MAXA= 36000) NBOND= 2719(MAXB= 36000) NTHETA= 3573(MAXT= 36000) NGRP= 613(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2565(MAXA= 36000) NBOND= 2293(MAXB= 36000) NTHETA= 3360(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3213(MAXA= 36000) NBOND= 2725(MAXB= 36000) NTHETA= 3576(MAXT= 36000) NGRP= 616(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2565(MAXA= 36000) NBOND= 2293(MAXB= 36000) NTHETA= 3360(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3213(MAXA= 36000) NBOND= 2725(MAXB= 36000) NTHETA= 3576(MAXT= 36000) NGRP= 616(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2571(MAXA= 36000) NBOND= 2297(MAXB= 36000) NTHETA= 3362(MAXT= 36000) NGRP= 402(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3219(MAXA= 36000) NBOND= 2729(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 618(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2571(MAXA= 36000) NBOND= 2297(MAXB= 36000) NTHETA= 3362(MAXT= 36000) NGRP= 402(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3219(MAXA= 36000) NBOND= 2729(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 618(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2571(MAXA= 36000) NBOND= 2297(MAXB= 36000) NTHETA= 3362(MAXT= 36000) NGRP= 402(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3219(MAXA= 36000) NBOND= 2729(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 618(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2571(MAXA= 36000) NBOND= 2297(MAXB= 36000) NTHETA= 3362(MAXT= 36000) NGRP= 402(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3219(MAXA= 36000) NBOND= 2729(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 618(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2637(MAXA= 36000) NBOND= 2341(MAXB= 36000) NTHETA= 3384(MAXT= 36000) NGRP= 424(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3285(MAXA= 36000) NBOND= 2773(MAXB= 36000) NTHETA= 3600(MAXT= 36000) NGRP= 640(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2871(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3462(MAXT= 36000) NGRP= 502(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3519(MAXA= 36000) NBOND= 2929(MAXB= 36000) NTHETA= 3678(MAXT= 36000) NGRP= 718(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2964(MAXA= 36000) NBOND= 2559(MAXB= 36000) NTHETA= 3493(MAXT= 36000) NGRP= 533(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3612(MAXA= 36000) NBOND= 2991(MAXB= 36000) NTHETA= 3709(MAXT= 36000) NGRP= 749(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3063(MAXA= 36000) NBOND= 2625(MAXB= 36000) NTHETA= 3526(MAXT= 36000) NGRP= 566(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3711(MAXA= 36000) NBOND= 3057(MAXB= 36000) NTHETA= 3742(MAXT= 36000) NGRP= 782(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3246(MAXA= 36000) NBOND= 2747(MAXB= 36000) NTHETA= 3587(MAXT= 36000) NGRP= 627(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3894(MAXA= 36000) NBOND= 3179(MAXB= 36000) NTHETA= 3803(MAXT= 36000) NGRP= 843(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3297(MAXA= 36000) NBOND= 2781(MAXB= 36000) NTHETA= 3604(MAXT= 36000) NGRP= 644(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3945(MAXA= 36000) NBOND= 3213(MAXB= 36000) NTHETA= 3820(MAXT= 36000) NGRP= 860(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3459(MAXA= 36000) NBOND= 2889(MAXB= 36000) NTHETA= 3658(MAXT= 36000) NGRP= 698(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4107(MAXA= 36000) NBOND= 3321(MAXB= 36000) NTHETA= 3874(MAXT= 36000) NGRP= 914(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3495(MAXA= 36000) NBOND= 2913(MAXB= 36000) NTHETA= 3670(MAXT= 36000) NGRP= 710(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4143(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 926(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3708(MAXA= 36000) NBOND= 3055(MAXB= 36000) NTHETA= 3741(MAXT= 36000) NGRP= 781(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4356(MAXA= 36000) NBOND= 3487(MAXB= 36000) NTHETA= 3957(MAXT= 36000) NGRP= 997(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3885(MAXA= 36000) NBOND= 3173(MAXB= 36000) NTHETA= 3800(MAXT= 36000) NGRP= 840(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4533(MAXA= 36000) NBOND= 3605(MAXB= 36000) NTHETA= 4016(MAXT= 36000) NGRP= 1056(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3951(MAXA= 36000) NBOND= 3217(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 862(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4599(MAXA= 36000) NBOND= 3649(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3951(MAXA= 36000) NBOND= 3217(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 862(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4599(MAXA= 36000) NBOND= 3649(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3999(MAXA= 36000) NBOND= 3249(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4647(MAXA= 36000) NBOND= 3681(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 1094(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4056(MAXA= 36000) NBOND= 3287(MAXB= 36000) NTHETA= 3857(MAXT= 36000) NGRP= 897(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4056(MAXA= 36000) NBOND= 3287(MAXB= 36000) NTHETA= 3857(MAXT= 36000) NGRP= 897(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4056(MAXA= 36000) NBOND= 3287(MAXB= 36000) NTHETA= 3857(MAXT= 36000) NGRP= 897(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4071(MAXA= 36000) NBOND= 3297(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 902(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4719(MAXA= 36000) NBOND= 3729(MAXB= 36000) NTHETA= 4078(MAXT= 36000) NGRP= 1118(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4143(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 926(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4173(MAXA= 36000) NBOND= 3365(MAXB= 36000) NTHETA= 3896(MAXT= 36000) NGRP= 936(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4821(MAXA= 36000) NBOND= 3797(MAXB= 36000) NTHETA= 4112(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4173(MAXA= 36000) NBOND= 3365(MAXB= 36000) NTHETA= 3896(MAXT= 36000) NGRP= 936(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4821(MAXA= 36000) NBOND= 3797(MAXB= 36000) NTHETA= 4112(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4308(MAXA= 36000) NBOND= 3455(MAXB= 36000) NTHETA= 3941(MAXT= 36000) NGRP= 981(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4956(MAXA= 36000) NBOND= 3887(MAXB= 36000) NTHETA= 4157(MAXT= 36000) NGRP= 1197(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4512(MAXA= 36000) NBOND= 3591(MAXB= 36000) NTHETA= 4009(MAXT= 36000) NGRP= 1049(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5160(MAXA= 36000) NBOND= 4023(MAXB= 36000) NTHETA= 4225(MAXT= 36000) NGRP= 1265(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4557(MAXA= 36000) NBOND= 3621(MAXB= 36000) NTHETA= 4024(MAXT= 36000) NGRP= 1064(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5205(MAXA= 36000) NBOND= 4053(MAXB= 36000) NTHETA= 4240(MAXT= 36000) NGRP= 1280(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4557(MAXA= 36000) NBOND= 3621(MAXB= 36000) NTHETA= 4024(MAXT= 36000) NGRP= 1064(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5205(MAXA= 36000) NBOND= 4053(MAXB= 36000) NTHETA= 4240(MAXT= 36000) NGRP= 1280(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4722(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5370(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 1335(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4893(MAXA= 36000) NBOND= 3845(MAXB= 36000) NTHETA= 4136(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5541(MAXA= 36000) NBOND= 4277(MAXB= 36000) NTHETA= 4352(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4899(MAXA= 36000) NBOND= 3849(MAXB= 36000) NTHETA= 4138(MAXT= 36000) NGRP= 1178(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5547(MAXA= 36000) NBOND= 4281(MAXB= 36000) NTHETA= 4354(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4899(MAXA= 36000) NBOND= 3849(MAXB= 36000) NTHETA= 4138(MAXT= 36000) NGRP= 1178(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5547(MAXA= 36000) NBOND= 4281(MAXB= 36000) NTHETA= 4354(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4899(MAXA= 36000) NBOND= 3849(MAXB= 36000) NTHETA= 4138(MAXT= 36000) NGRP= 1178(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5547(MAXA= 36000) NBOND= 4281(MAXB= 36000) NTHETA= 4354(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4920(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5568(MAXA= 36000) NBOND= 4295(MAXB= 36000) NTHETA= 4361(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4920(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5568(MAXA= 36000) NBOND= 4295(MAXB= 36000) NTHETA= 4361(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4920(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5568(MAXA= 36000) NBOND= 4295(MAXB= 36000) NTHETA= 4361(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4920(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5568(MAXA= 36000) NBOND= 4295(MAXB= 36000) NTHETA= 4361(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4920(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5568(MAXA= 36000) NBOND= 4295(MAXB= 36000) NTHETA= 4361(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4920(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5568(MAXA= 36000) NBOND= 4295(MAXB= 36000) NTHETA= 4361(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4920(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5568(MAXA= 36000) NBOND= 4295(MAXB= 36000) NTHETA= 4361(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4920(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5568(MAXA= 36000) NBOND= 4295(MAXB= 36000) NTHETA= 4361(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4920(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5568(MAXA= 36000) NBOND= 4295(MAXB= 36000) NTHETA= 4361(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4920(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5568(MAXA= 36000) NBOND= 4295(MAXB= 36000) NTHETA= 4361(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4920(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5568(MAXA= 36000) NBOND= 4295(MAXB= 36000) NTHETA= 4361(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4920(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5568(MAXA= 36000) NBOND= 4295(MAXB= 36000) NTHETA= 4361(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4920(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5568(MAXA= 36000) NBOND= 4295(MAXB= 36000) NTHETA= 4361(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4920(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5568(MAXA= 36000) NBOND= 4295(MAXB= 36000) NTHETA= 4361(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4920(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5568(MAXA= 36000) NBOND= 4295(MAXB= 36000) NTHETA= 4361(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4920(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5568(MAXA= 36000) NBOND= 4295(MAXB= 36000) NTHETA= 4361(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4920(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5568(MAXA= 36000) NBOND= 4295(MAXB= 36000) NTHETA= 4361(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4920(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4920(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4920 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/at1g16640/9valid/7e/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 15 and name HB# ) (resid 17 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 14 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 65 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 93 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 93 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 11 and name HA ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 11 and name HB2 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 11 and name HB1 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 17 and name HA ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 20 and name HA ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 20 and name HB2 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 20 and name HB1 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 80 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 10 and name HG1 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 11 and name HB2 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 11 and name HB1 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 11 and name HN ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 21 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 21 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 11 and name HE# ) (resid 22 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 23 and name HA ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 29 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD2 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 55 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 48 and name HD2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 54 and name HA ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 55 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 59 and name HG# ) (resid 60 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 60 and name HN ) (resid 60 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 68 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 20 and name HA ) (resid 68 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 20 and name HA ) (resid 68 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 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 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 70 and name HE# ) (resid 76 and name HG ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 77 and name HG# ) (resid 80 and name HG# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 77 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 80 and name HG# ) (resid 81 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 84 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 9 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 84 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HG ) (resid 93 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 84 and name HE# ) (resid 94 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG11 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 96 and name HN ) (resid 96 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 8.100 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 14 and name HG2# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HE# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 14 and name HD1# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.280 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 38 and name HG2# ) (resid 38 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HD# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 40 and name HG2# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 36 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 54 and name HE# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 54 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 65 and name HG1# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 65 and name HG2# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG2# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG1# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 76 and name HD2# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 76 and name HD1# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 85 and name HG2# ) (resid 85 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HD# ) 0.000 0.000 7.180 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 45 and name HD# ) (resid 95 and name HD1# ) 0.000 0.000 8.670 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 82 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 82 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 70 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.220 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 4 and name HN ) (resid 5 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 3 and name HA ) (resid 5 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 7 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 7 and name HN ) (resid 8 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 8 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 9 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 9 and name HN ) (resid 85 and name HA ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 13 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 14 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 16 and name HN ) (resid 19 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 14 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 17 and name HN ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 15 and name HB# ) (resid 18 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 18 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 17 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 17 and name HA ) (resid 19 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 15 and name HA ) (resid 19 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 15 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.690 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 17 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 24 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 24 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 27 and name HN ) (resid 29 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 25 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 25 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 33 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 40 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HB2 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HB1 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 44 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 46 and name HN ) (resid 48 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 48 and name HB2 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 40 and name HN ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 55 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 55 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 57 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 58 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 58 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 41 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 67 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 54 and name HA ) (resid 64 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 65 and name HN ) (resid 65 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 67 and name HN ) (resid 69 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HA ) (resid 67 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 69 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 69 and name HN ) (resid 72 and name HB# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 69 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 68 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 70 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 71 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 74 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 68 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 69 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 69 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 70 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 72 and name HB# ) (resid 74 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 15 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 81 and name HN ) (resid 97 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 81 and name HN ) (resid 96 and name HA ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 11 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 8 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 89 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 89 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 89 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 83 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 94 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 96 and name HB ) (resid 97 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 33 and name HB2 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 56 and name HN ) (resid 57 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 6 and name HN ) (resid 6 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 6 and name HG# ) (resid 8 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 9 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 9 and name HE# ) (resid 11 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 10 and name HG2 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 15 and name HN ) (resid 78 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.970 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 17 and name HN ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 17 and name HE# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 16 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 20 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 21 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 22 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HN ) (resid 22 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 23 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 24 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HG ) (resid 27 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 28 and name HD# ) (resid 29 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 31 and name HN ) (resid 31 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 40 and name HN ) (resid 52 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 43 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 44 and name HN ) (resid 93 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 44 and name HN ) (resid 49 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 48 and name HD1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 50 and name HE1 ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 55 and name HN ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 55 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 36 and name HE# ) (resid 56 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 60 and name HD# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 60 and name HN ) (resid 60 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 21 and name HN ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 41 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 24 and name HB ) (resid 63 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 18 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 21 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 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 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 69 and name HA ) (resid 69 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 69 and name HA ) (resid 69 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 70 and name HD# ) (resid 74 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 70 and name HD# ) (resid 71 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 15 and name HB# ) (resid 78 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 77 and name HG# ) (resid 80 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 10 and name HB# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 8 and name HG# ) (resid 86 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 90 and name HB2 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 90 and name HB1 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 85 and name HB ) (resid 93 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 93 and name HE# ) (resid 94 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 2 and name HB# ) (resid 4 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 4 and name HG2# ) (resid 5 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 7 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 8 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 13 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 13 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 14 and name HD1# ) (resid 16 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HN ) (resid 22 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 22 and name HN ) (resid 22 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 34 and name HB# ) (resid 36 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 39 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 54 and name HE# ) (resid 55 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 24 and name HD1# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 63 and name HD1# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 63 and name HD2# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 74 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 81 and name HN ) (resid 96 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 82 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 82 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 96 and name HG2# ) (resid 97 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 50 and name HA ) (resid 50 and name HD1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HD# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HE# ) 0.000 0.000 6.780 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 42 and name HB2 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HB1 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 50 and name HN ) (resid 50 and name HE3 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 50 and name HN ) (resid 50 and name HD1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 20 and name HA ) (resid 67 and name HD1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 67 and name HH2 ) (resid 70 and name HD# ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 67 and name HA ) (resid 67 and name HE3 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 67 and name HD1 ) (resid 68 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HG ) (resid 93 and name HD# ) 0.000 0.000 6.650 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 85 and name HB ) (resid 93 and name HD# ) 0.000 0.000 6.930 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 43 and name HG ) (resid 93 and name HE# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 44 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 93 and name HD# ) (resid 94 and name HN ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 80 and name HA ) (resid 97 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 97 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.900 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 83 and name HN ) (resid 97 and name HE# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 83 and name HA ) (resid 97 and name HE# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 83 and name HB2 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 83 and name HB1 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 84 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 42 and name HA ) (resid 92 and name HD# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 42 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 42 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 92 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG12 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 81 and name HA ) (resid 97 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 31 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 28 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.830 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 28 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 9 and name HE# ) (resid 32 and name HD# ) 0.000 0.000 9.590 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 29 and name HA ) (resid 32 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD2 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD1 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 29 and name HA ) (resid 32 and name HE# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 18 and name HB2 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HB ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 18 and name HB1 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 9 and name HE# ) (resid 32 and name HE# ) 0.000 0.000 9.220 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 28 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 8.680 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 84 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 9 and name HD# ) (resid 10 and name HN ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HE# ) 0.000 0.000 7.050 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 40 and name HG1# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 45 and name HE# ) (resid 95 and name HD1# ) 0.000 0.000 6.950 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG2# ) 0.000 0.000 7.520 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 32 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HE# ) 0.000 0.000 6.670 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.700 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD# ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 9 and name HE# ) (resid 24 and name HG2# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.110 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG# ) (resid 31 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.500 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG# ) (resid 31 and name HE# ) 0.000 0.000 7.770 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG# ) (resid 86 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 6.090 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.220 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 7 and name HG# ) (resid 89 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 8 and name HN ) (resid 8 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 8 and name HE2# ) (resid 85 and name HG1# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 9 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 9 and name HN ) (resid 84 and name HB# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 9 and name HE# ) (resid 25 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 11 and name HN ) (resid 22 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 11 and name HN ) (resid 82 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.900 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.940 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.710 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 13 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.600 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 14 and name HN ) (resid 17 and name HB# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 14 and name HN ) (resid 23 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.830 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 14 and name HG1# ) (resid 15 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 16 and name HB# ) (resid 18 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 17 and name HG# ) (resid 20 and name HN ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 18 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 18 and name HB# ) (resid 67 and name HZ2 ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 19 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 21 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HN ) (resid 22 and name HD# ) 0.000 0.000 6.150 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 22 and name HN ) (resid 67 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 22 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.690 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD# ) (resid 67 and name HE1 ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.970 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 23 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.450 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.950 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 24 and name HG1# ) (resid 32 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.140 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 25 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 25 and name HB# ) (resid 28 and name HD# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 25 and name HB# ) (resid 29 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 25 and name HG# ) (resid 28 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 25 and name HD# ) (resid 28 and name HD# ) 0.000 0.000 7.080 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 25 and name HD# ) (resid 32 and name HE# ) 0.000 0.000 6.920 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 26 and name HA ) (resid 29 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HD# ) (resid 28 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HD# ) (resid 29 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.640 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 7.040 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 27 and name HA# ) (resid 29 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.960 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.280 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 31 and name HD# ) (resid 88 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 31 and name HE# ) (resid 88 and name HD# ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 32 and name HN ) (resid 33 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD# ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 32 and name HD# ) (resid 37 and name HD# ) 0.000 0.000 7.760 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.770 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 32 and name HE# ) (resid 33 and name HD# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 33 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 34 and name HN ) (resid 35 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 36 and name HB# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 36 and name HD# ) (resid 56 and name HG# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 36 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.150 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.360 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 40 and name HG# ) (resid 42 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 40 and name HG# ) (resid 54 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.690 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 40 and name HG# ) (resid 92 and name HD# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.990 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.570 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 42 and name HN ) (resid 50 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 42 and name HB# ) (resid 43 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HB# ) (resid 49 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HB# ) (resid 50 and name HE3 ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.580 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.290 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 7.020 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.240 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.240 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD# ) (resid 94 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 43 and name HN ) (resid 92 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 7.100 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HB# ) (resid 93 and name HD# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 43 and name HB# ) (resid 94 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.460 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 8.060 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG1# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 48 and name HN ) (resid 48 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 50 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HD2# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 50 and name HE1 ) (resid 69 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 52 and name HA ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.900 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.200 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 5.070 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 52 and name HG# ) (resid 67 and name HE3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.320 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.930 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 54 and name HG# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 54 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.560 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 55 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 55 and name HD# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.520 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 56 and name HN ) (resid 56 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 56 and name HN ) (resid 61 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.940 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 56 and name HG# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 56 and name HD# ) (resid 61 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.530 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 7.110 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 7.440 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 5.470 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 66 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 67 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 67 and name HB# ) (resid 67 and name HE3 ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.870 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.520 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 67 and name HH2 ) (resid 71 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 68 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 68 and name HG# ) (resid 72 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 68 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 69 and name HN ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 69 and name HN ) (resid 72 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HN ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 10.160 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 71 and name HA ) (resid 76 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 71 and name HG# ) (resid 75 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 71 and name HG# ) (resid 76 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 71 and name HG# ) (resid 76 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.480 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 9.140 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 71 and name HG# ) (resid 77 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 72 and name HG# ) (resid 73 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.880 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.250 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 77 and name HB# ) (resid 80 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 81 and name HN ) (resid 97 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 83 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 83 and name HB# ) (resid 95 and name HG2# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 83 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 83 and name HB# ) (resid 97 and name HE# ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 83 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 7.060 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 3 atoms have been selected out of 4920 NOE>assign (resid 84 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 84 and name HD# ) (resid 93 and name HB# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 84 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.180 SELRPN: 3 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 88 and name HG# ) (resid 89 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 92 and name HB# ) (resid 94 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 1 atoms have been selected out of 4920 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4920 SELRPN: 2 atoms have been selected out of 4920 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/at1g16640/9valid/7e/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -9 18 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 33 PRO PSI 137.0 161.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PHI -149.0 -97.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PSI 132.0 160.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 35 PRO PSI 131.0 155.0 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -103 33 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 36 PHE PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -62.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -42.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -3 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 28 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -116 20 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 90 ARG+ PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4920 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4920 force-constant= 1 140 27 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3243 atoms have been selected out of 4920 SELRPN: 3243 atoms have been selected out of 4920 SELRPN: 3243 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1677 atoms have been selected out of 4920 SELRPN: 1677 atoms have been selected out of 4920 SELRPN: 1677 atoms have been selected out of 4920 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4920 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9729 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12640 exclusions, 4287 interactions(1-4) and 8353 GB exclusions NBONDS: found 474589 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8980.921 grad(E)=15.685 E(BOND)=179.196 E(ANGL)=131.709 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=953.429 E(ELEC)=-11047.290 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9068.395 grad(E)=14.555 E(BOND)=184.339 E(ANGL)=139.213 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=945.990 E(ELEC)=-11139.972 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9181.343 grad(E)=14.229 E(BOND)=262.179 E(ANGL)=249.915 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=924.606 E(ELEC)=-11420.076 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9331.018 grad(E)=13.392 E(BOND)=374.013 E(ANGL)=181.433 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=907.739 E(ELEC)=-11596.237 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9396.623 grad(E)=13.632 E(BOND)=585.043 E(ANGL)=139.463 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=889.296 E(ELEC)=-11812.460 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9604.721 grad(E)=13.347 E(BOND)=624.057 E(ANGL)=141.981 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=895.893 E(ELEC)=-12068.686 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9735.264 grad(E)=14.681 E(BOND)=897.233 E(ANGL)=161.278 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=920.111 E(ELEC)=-12515.920 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-10075.924 grad(E)=16.459 E(BOND)=763.165 E(ANGL)=208.088 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=975.197 E(ELEC)=-12824.409 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10075.962 grad(E)=16.528 E(BOND)=763.064 E(ANGL)=210.481 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=976.092 E(ELEC)=-12827.634 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10419.360 grad(E)=15.203 E(BOND)=750.103 E(ANGL)=211.615 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=1033.857 E(ELEC)=-13216.969 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10424.018 grad(E)=14.742 E(BOND)=739.023 E(ANGL)=188.440 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=1025.384 E(ELEC)=-13178.899 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10556.921 grad(E)=13.757 E(BOND)=526.763 E(ANGL)=168.865 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=1013.529 E(ELEC)=-13068.113 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10560.542 grad(E)=13.404 E(BOND)=548.330 E(ANGL)=157.883 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=1014.943 E(ELEC)=-13083.732 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10623.755 grad(E)=13.022 E(BOND)=467.037 E(ANGL)=142.496 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=1012.054 E(ELEC)=-13047.377 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10639.105 grad(E)=13.272 E(BOND)=421.059 E(ANGL)=146.250 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=1010.161 E(ELEC)=-13018.609 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10690.053 grad(E)=13.509 E(BOND)=361.967 E(ANGL)=217.089 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=996.468 E(ELEC)=-13067.612 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10692.145 grad(E)=13.259 E(BOND)=369.901 E(ANGL)=196.896 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=998.524 E(ELEC)=-13059.502 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10775.590 grad(E)=13.122 E(BOND)=325.953 E(ANGL)=190.991 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=991.167 E(ELEC)=-13085.735 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-10851.704 grad(E)=13.806 E(BOND)=316.233 E(ANGL)=187.356 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=984.759 E(ELEC)=-13142.087 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474821 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11055.233 grad(E)=13.769 E(BOND)=417.295 E(ANGL)=160.519 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=959.459 E(ELEC)=-13394.541 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-11072.380 grad(E)=14.366 E(BOND)=487.616 E(ANGL)=175.019 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=955.979 E(ELEC)=-13493.029 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-10995.856 grad(E)=16.694 E(BOND)=932.775 E(ANGL)=277.456 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=933.067 E(ELEC)=-13941.189 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-11168.436 grad(E)=13.068 E(BOND)=627.645 E(ANGL)=147.191 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=941.365 E(ELEC)=-13686.671 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11200.963 grad(E)=12.943 E(BOND)=581.103 E(ANGL)=144.982 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=939.127 E(ELEC)=-13668.210 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-11235.483 grad(E)=13.269 E(BOND)=501.833 E(ANGL)=148.767 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=934.495 E(ELEC)=-13622.612 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-11283.617 grad(E)=13.686 E(BOND)=457.164 E(ANGL)=192.582 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=944.162 E(ELEC)=-13679.559 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-11288.303 grad(E)=13.267 E(BOND)=464.065 E(ANGL)=170.693 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=941.466 E(ELEC)=-13666.560 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11351.116 grad(E)=13.282 E(BOND)=443.673 E(ANGL)=184.796 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=959.547 E(ELEC)=-13741.166 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11362.135 grad(E)=13.634 E(BOND)=449.599 E(ANGL)=202.817 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=975.468 E(ELEC)=-13792.054 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-11410.890 grad(E)=13.441 E(BOND)=417.824 E(ANGL)=156.786 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=992.291 E(ELEC)=-13779.825 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11416.416 grad(E)=13.069 E(BOND)=422.721 E(ANGL)=153.862 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=987.738 E(ELEC)=-13782.771 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11454.903 grad(E)=12.942 E(BOND)=432.882 E(ANGL)=150.246 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=993.429 E(ELEC)=-13833.494 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-11515.116 grad(E)=13.423 E(BOND)=525.278 E(ANGL)=166.231 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=1023.930 E(ELEC)=-14032.591 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-11545.762 grad(E)=14.405 E(BOND)=673.793 E(ANGL)=192.516 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=1067.894 E(ELEC)=-14282.000 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-11574.617 grad(E)=13.264 E(BOND)=594.835 E(ANGL)=159.262 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=1045.734 E(ELEC)=-14176.482 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11655.376 grad(E)=12.979 E(BOND)=531.642 E(ANGL)=149.363 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=1066.273 E(ELEC)=-14204.689 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475373 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11692.397 grad(E)=13.289 E(BOND)=494.813 E(ANGL)=151.621 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=1099.221 E(ELEC)=-14240.086 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0010 ----------------------- | Etotal =-11722.772 grad(E)=14.545 E(BOND)=461.927 E(ANGL)=270.533 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=1140.870 E(ELEC)=-14398.137 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0004 ----------------------- | Etotal =-11762.270 grad(E)=13.135 E(BOND)=463.969 E(ANGL)=184.756 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=1120.243 E(ELEC)=-14333.271 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-11809.714 grad(E)=12.922 E(BOND)=410.064 E(ANGL)=164.179 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=1136.487 E(ELEC)=-14322.479 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4920 X-PLOR> vector do (refx=x) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (refy=y) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (refz=z) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1930 atoms have been selected out of 4920 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4920 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4920 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4920 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4920 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4920 SELRPN: 0 atoms have been selected out of 4920 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14760 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12640 exclusions, 4287 interactions(1-4) and 8353 GB exclusions NBONDS: found 475560 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 =-11809.714 grad(E)=12.922 E(BOND)=410.064 E(ANGL)=164.179 | | E(DIHE)=729.900 E(IMPR)=33.980 E(VDW )=1136.487 E(ELEC)=-14322.479 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11804.015 grad(E)=12.570 E(BOND)=401.274 E(ANGL)=163.238 | | E(DIHE)=729.837 E(IMPR)=52.427 E(VDW )=1134.459 E(ELEC)=-14323.274 | | E(HARM)=0.001 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=33.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11811.965 grad(E)=12.866 E(BOND)=408.510 E(ANGL)=164.013 | | E(DIHE)=729.889 E(IMPR)=33.978 E(VDW )=1136.133 E(ELEC)=-14322.618 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=33.360 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.835 grad(E)=12.702 E(BOND)=404.868 E(ANGL)=163.622 | | E(DIHE)=729.863 E(IMPR)=52.385 E(VDW )=1135.295 E(ELEC)=-14322.946 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=33.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11812.347 grad(E)=12.856 E(BOND)=408.246 E(ANGL)=163.984 | | E(DIHE)=729.887 E(IMPR)=33.977 E(VDW )=1136.072 E(ELEC)=-14322.642 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=33.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11814.803 grad(E)=12.795 E(BOND)=406.552 E(ANGL)=163.803 | | E(DIHE)=729.875 E(IMPR)=33.975 E(VDW )=1135.684 E(ELEC)=-14322.794 | | E(HARM)=0.000 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=33.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.027 grad(E)=12.764 E(BOND)=405.709 E(ANGL)=163.712 | | E(DIHE)=729.869 E(IMPR)=33.974 E(VDW )=1135.489 E(ELEC)=-14322.870 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=33.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.637 grad(E)=12.748 E(BOND)=405.288 E(ANGL)=163.667 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.392 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.334 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.532 grad(E)=12.710 E(BOND)=405.078 E(ANGL)=163.645 | | E(DIHE)=729.865 E(IMPR)=52.383 E(VDW )=1135.344 E(ELEC)=-14322.927 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=33.332 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.639 grad(E)=12.748 E(BOND)=405.287 E(ANGL)=163.667 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.392 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.334 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.382 grad(E)=12.713 E(BOND)=405.183 E(ANGL)=163.656 | | E(DIHE)=729.866 E(IMPR)=52.381 E(VDW )=1135.368 E(ELEC)=-14322.917 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.639 grad(E)=12.748 E(BOND)=405.287 E(ANGL)=163.667 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.392 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.334 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.307 grad(E)=12.715 E(BOND)=405.235 E(ANGL)=163.662 | | E(DIHE)=729.866 E(IMPR)=52.381 E(VDW )=1135.380 E(ELEC)=-14322.912 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.639 grad(E)=12.748 E(BOND)=405.287 E(ANGL)=163.667 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.392 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.334 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.269 grad(E)=12.716 E(BOND)=405.261 E(ANGL)=163.664 | | E(DIHE)=729.866 E(IMPR)=52.381 E(VDW )=1135.386 E(ELEC)=-14322.910 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.639 grad(E)=12.748 E(BOND)=405.287 E(ANGL)=163.667 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.392 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.334 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.251 grad(E)=12.717 E(BOND)=405.274 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=52.380 E(VDW )=1135.389 E(ELEC)=-14322.909 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.639 grad(E)=12.748 E(BOND)=405.287 E(ANGL)=163.667 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.392 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.334 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.649 grad(E)=12.748 E(BOND)=405.280 E(ANGL)=163.667 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.391 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.246 grad(E)=12.717 E(BOND)=405.277 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=52.380 E(VDW )=1135.390 E(ELEC)=-14322.909 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.649 grad(E)=12.748 E(BOND)=405.280 E(ANGL)=163.667 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.391 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.244 grad(E)=12.717 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=52.380 E(VDW )=1135.390 E(ELEC)=-14322.909 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.649 grad(E)=12.748 E(BOND)=405.280 E(ANGL)=163.667 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.391 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.649 grad(E)=12.748 E(BOND)=405.280 E(ANGL)=163.667 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.391 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.748 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.243 grad(E)=12.717 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=52.380 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.748 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.748 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.748 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.243 grad(E)=12.717 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=52.380 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.748 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.748 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.748 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.748 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.243 grad(E)=12.717 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=52.380 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.748 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.243 grad(E)=12.717 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=52.380 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.748 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.748 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.748 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14760 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.749 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11810.716 grad(E)=12.398 E(BOND)=396.663 E(ANGL)=162.740 | | E(DIHE)=729.803 E(IMPR)=52.482 E(VDW )=1133.354 E(ELEC)=-14323.710 | | E(HARM)=0.001 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=33.260 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11800.406 grad(E)=12.663 E(BOND)=403.781 E(ANGL)=163.505 | | E(DIHE)=729.856 E(IMPR)=52.398 E(VDW )=1135.040 E(ELEC)=-14323.046 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=33.321 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.307 grad(E)=12.716 E(BOND)=405.235 E(ANGL)=163.662 | | E(DIHE)=729.866 E(IMPR)=52.381 E(VDW )=1135.380 E(ELEC)=-14322.913 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.243 grad(E)=12.718 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=52.380 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.749 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.243 grad(E)=12.718 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=52.380 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.749 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.243 grad(E)=12.718 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=52.380 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.749 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.243 grad(E)=12.718 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=52.380 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.749 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.243 grad(E)=12.718 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=52.380 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.749 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.749 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.749 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.243 grad(E)=12.718 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=52.380 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.749 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.749 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.243 grad(E)=12.718 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=52.380 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.749 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.749 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.749 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.243 grad(E)=12.718 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=52.380 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.749 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11816.650 grad(E)=12.749 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11798.243 grad(E)=12.718 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=52.380 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4920 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4920 atoms have been selected out of 4920 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1930 atoms have been selected out of 4920 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.61705 5.43331 23.00542 velocity [A/ps] : 0.01190 -0.01916 -0.00461 ang. mom. [amu A/ps] : 74590.73056 92339.65732 35569.29533 kin. ener. [Kcal/mol] : 0.15577 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.61705 5.43331 23.00542 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)=-10396.795 E(kin)=1419.856 temperature=96.816 | | Etotal =-11816.650 grad(E)=12.749 E(BOND)=405.279 E(ANGL)=163.666 | | E(DIHE)=729.866 E(IMPR)=33.973 E(VDW )=1135.390 E(ELEC)=-14322.908 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10249.164 E(kin)=1481.767 temperature=101.038 | | Etotal =-11730.931 grad(E)=14.802 E(BOND)=701.919 E(ANGL)=474.331 | | E(DIHE)=702.983 E(IMPR)=93.182 E(VDW )=731.538 E(ELEC)=-15137.720 | | E(HARM)=676.763 E(CDIH)=8.427 E(NCS )=0.000 E(NOE )=17.645 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10203.553 E(kin)=1450.015 temperature=98.873 | | Etotal =-11653.569 grad(E)=14.640 E(BOND)=619.742 E(ANGL)=394.635 | | E(DIHE)=710.881 E(IMPR)=82.867 E(VDW )=741.539 E(ELEC)=-14806.338 | | E(HARM)=580.754 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=17.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.391 E(kin)=100.021 temperature=6.820 | | Etotal =94.761 grad(E)=1.373 E(BOND)=68.456 E(ANGL)=68.720 | | E(DIHE)=6.668 E(IMPR)=14.936 E(VDW )=124.383 E(ELEC)=215.434 | | E(HARM)=262.522 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=6.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10621.428 E(kin)=1483.694 temperature=101.169 | | Etotal =-12105.122 grad(E)=14.583 E(BOND)=640.967 E(ANGL)=482.964 | | E(DIHE)=696.750 E(IMPR)=114.477 E(VDW )=733.649 E(ELEC)=-15467.895 | | E(HARM)=667.648 E(CDIH)=7.673 E(NCS )=0.000 E(NOE )=18.645 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10451.105 E(kin)=1529.286 temperature=104.278 | | Etotal =-11980.390 grad(E)=14.085 E(BOND)=617.185 E(ANGL)=465.385 | | E(DIHE)=699.637 E(IMPR)=103.706 E(VDW )=729.136 E(ELEC)=-15305.457 | | E(HARM)=686.981 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=17.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.426 E(kin)=59.694 temperature=4.070 | | Etotal =112.020 grad(E)=1.105 E(BOND)=63.604 E(ANGL)=35.766 | | E(DIHE)=1.354 E(IMPR)=6.073 E(VDW )=14.911 E(ELEC)=98.088 | | E(HARM)=10.928 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=2.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10327.329 E(kin)=1489.650 temperature=101.575 | | Etotal =-11816.980 grad(E)=14.362 E(BOND)=618.464 E(ANGL)=430.010 | | E(DIHE)=705.259 E(IMPR)=93.287 E(VDW )=735.338 E(ELEC)=-15055.897 | | E(HARM)=633.867 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=17.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.494 E(kin)=91.404 temperature=6.233 | | Etotal =193.564 grad(E)=1.277 E(BOND)=66.087 E(ANGL)=65.209 | | E(DIHE)=7.399 E(IMPR)=15.445 E(VDW )=88.799 E(ELEC)=300.494 | | E(HARM)=193.235 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=4.773 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10651.081 E(kin)=1487.700 temperature=101.442 | | Etotal =-12138.782 grad(E)=13.725 E(BOND)=562.126 E(ANGL)=398.506 | | E(DIHE)=700.342 E(IMPR)=97.708 E(VDW )=716.780 E(ELEC)=-15313.976 | | E(HARM)=672.779 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=24.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10668.305 E(kin)=1471.114 temperature=100.311 | | Etotal =-12139.419 grad(E)=13.596 E(BOND)=589.647 E(ANGL)=438.925 | | E(DIHE)=696.762 E(IMPR)=103.274 E(VDW )=733.060 E(ELEC)=-15364.952 | | E(HARM)=641.165 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=18.008 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.836 E(kin)=52.951 temperature=3.611 | | Etotal =51.151 grad(E)=0.951 E(BOND)=59.643 E(ANGL)=30.356 | | E(DIHE)=1.255 E(IMPR)=4.061 E(VDW )=8.137 E(ELEC)=42.733 | | E(HARM)=22.691 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=3.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10440.988 E(kin)=1483.472 temperature=101.154 | | Etotal =-11924.459 grad(E)=14.107 E(BOND)=608.858 E(ANGL)=432.981 | | E(DIHE)=702.427 E(IMPR)=96.616 E(VDW )=734.578 E(ELEC)=-15158.916 | | E(HARM)=636.300 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=17.699 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=203.553 E(kin)=81.122 temperature=5.531 | | Etotal =221.255 grad(E)=1.232 E(BOND)=65.437 E(ANGL)=56.211 | | E(DIHE)=7.285 E(IMPR)=13.663 E(VDW )=72.664 E(ELEC)=286.412 | | E(HARM)=158.356 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=4.450 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10693.335 E(kin)=1432.680 temperature=97.691 | | Etotal =-12126.015 grad(E)=13.145 E(BOND)=565.169 E(ANGL)=419.996 | | E(DIHE)=713.141 E(IMPR)=93.778 E(VDW )=720.811 E(ELEC)=-15287.735 | | E(HARM)=622.785 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=20.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10685.810 E(kin)=1472.510 temperature=100.407 | | Etotal =-12158.320 grad(E)=13.544 E(BOND)=578.486 E(ANGL)=412.941 | | E(DIHE)=710.330 E(IMPR)=96.161 E(VDW )=711.815 E(ELEC)=-15320.687 | | E(HARM)=630.309 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=17.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.287 E(kin)=40.076 temperature=2.733 | | Etotal =37.866 grad(E)=0.774 E(BOND)=56.901 E(ANGL)=17.592 | | E(DIHE)=4.549 E(IMPR)=3.683 E(VDW )=13.717 E(ELEC)=37.720 | | E(HARM)=20.515 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=3.750 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10502.193 E(kin)=1480.731 temperature=100.967 | | Etotal =-11982.924 grad(E)=13.966 E(BOND)=601.265 E(ANGL)=427.971 | | E(DIHE)=704.402 E(IMPR)=96.502 E(VDW )=728.887 E(ELEC)=-15199.359 | | E(HARM)=634.802 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=17.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=205.795 E(kin)=73.209 temperature=4.992 | | Etotal =217.551 grad(E)=1.161 E(BOND)=64.760 E(ANGL)=50.224 | | E(DIHE)=7.529 E(IMPR)=11.977 E(VDW )=64.064 E(ELEC)=258.431 | | E(HARM)=137.548 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=4.286 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.61496 5.43087 23.00276 velocity [A/ps] : -0.00371 0.03079 -0.05469 ang. mom. [amu A/ps] : 11210.81024 52891.13860 -66341.24010 kin. ener. [Kcal/mol] : 1.16223 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: 4920 atoms have been selected out of 4920 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4920 atoms have been selected out of 4920 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1930 atoms have been selected out of 4920 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.61496 5.43087 23.00276 velocity [A/ps] : 0.03022 0.02486 0.01526 ang. mom. [amu A/ps] :-240294.20219 134145.63507 137162.80309 kin. ener. [Kcal/mol] : 0.51851 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.61496 5.43087 23.00276 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)=-9791.039 E(kin)=2957.761 temperature=201.682 | | Etotal =-12748.800 grad(E)=12.981 E(BOND)=565.169 E(ANGL)=419.996 | | E(DIHE)=713.141 E(IMPR)=93.778 E(VDW )=720.811 E(ELEC)=-15287.735 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=20.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8031.740 E(kin)=2739.481 temperature=186.798 | | Etotal =-10771.221 grad(E)=23.016 E(BOND)=1222.760 E(ANGL)=843.926 | | E(DIHE)=703.344 E(IMPR)=111.042 E(VDW )=613.680 E(ELEC)=-15324.236 | | E(HARM)=1033.494 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=18.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8709.161 E(kin)=2647.266 temperature=180.510 | | Etotal =-11356.427 grad(E)=20.450 E(BOND)=990.640 E(ANGL)=709.713 | | E(DIHE)=707.778 E(IMPR)=104.888 E(VDW )=681.980 E(ELEC)=-15390.430 | | E(HARM)=815.597 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=17.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=566.956 E(kin)=190.797 temperature=13.010 | | Etotal =475.000 grad(E)=2.096 E(BOND)=111.491 E(ANGL)=101.651 | | E(DIHE)=4.787 E(IMPR)=6.690 E(VDW )=53.363 E(ELEC)=78.685 | | E(HARM)=376.739 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=3.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8073.460 E(kin)=2860.544 temperature=195.053 | | Etotal =-10934.004 grad(E)=23.069 E(BOND)=1092.904 E(ANGL)=879.378 | | E(DIHE)=693.246 E(IMPR)=117.431 E(VDW )=716.953 E(ELEC)=-15431.847 | | E(HARM)=965.696 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=25.837 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8051.820 E(kin)=2944.335 temperature=200.766 | | Etotal =-10996.155 grad(E)=21.703 E(BOND)=1072.509 E(ANGL)=804.816 | | E(DIHE)=696.556 E(IMPR)=113.292 E(VDW )=668.245 E(ELEC)=-15342.758 | | E(HARM)=966.269 E(CDIH)=6.354 E(NCS )=0.000 E(NOE )=18.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.400 E(kin)=116.924 temperature=7.973 | | Etotal =113.436 grad(E)=1.267 E(BOND)=94.842 E(ANGL)=67.771 | | E(DIHE)=2.626 E(IMPR)=2.235 E(VDW )=28.253 E(ELEC)=62.546 | | E(HARM)=13.791 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=3.482 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8380.490 E(kin)=2795.800 temperature=190.638 | | Etotal =-11176.291 grad(E)=21.076 E(BOND)=1031.574 E(ANGL)=757.265 | | E(DIHE)=702.167 E(IMPR)=109.090 E(VDW )=675.112 E(ELEC)=-15366.594 | | E(HARM)=890.933 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=18.106 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=518.692 E(kin)=217.025 temperature=14.798 | | Etotal =389.481 grad(E)=1.842 E(BOND)=111.303 E(ANGL)=98.611 | | E(DIHE)=6.811 E(IMPR)=6.522 E(VDW )=43.245 E(ELEC)=74.965 | | E(HARM)=277.014 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=3.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8032.734 E(kin)=2991.895 temperature=204.009 | | Etotal =-11024.629 grad(E)=21.100 E(BOND)=1019.541 E(ANGL)=760.787 | | E(DIHE)=698.047 E(IMPR)=114.134 E(VDW )=663.295 E(ELEC)=-15233.435 | | E(HARM)=922.325 E(CDIH)=7.003 E(NCS )=0.000 E(NOE )=23.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8057.040 E(kin)=2929.047 temperature=199.724 | | Etotal =-10986.087 grad(E)=21.650 E(BOND)=1061.628 E(ANGL)=801.022 | | E(DIHE)=692.281 E(IMPR)=111.021 E(VDW )=680.908 E(ELEC)=-15265.466 | | E(HARM)=906.388 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=20.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.408 E(kin)=104.157 temperature=7.102 | | Etotal =101.952 grad(E)=1.153 E(BOND)=82.129 E(ANGL)=51.328 | | E(DIHE)=2.656 E(IMPR)=3.905 E(VDW )=19.457 E(ELEC)=60.865 | | E(HARM)=22.524 E(CDIH)=1.596 E(NCS )=0.000 E(NOE )=2.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8272.673 E(kin)=2840.216 temperature=193.667 | | Etotal =-11112.889 grad(E)=21.268 E(BOND)=1041.592 E(ANGL)=771.851 | | E(DIHE)=698.872 E(IMPR)=109.733 E(VDW )=677.044 E(ELEC)=-15332.885 | | E(HARM)=896.085 E(CDIH)=5.797 E(NCS )=0.000 E(NOE )=19.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=450.276 E(kin)=197.387 temperature=13.459 | | Etotal =335.610 grad(E)=1.667 E(BOND)=103.479 E(ANGL)=88.241 | | E(DIHE)=7.416 E(IMPR)=5.854 E(VDW )=37.154 E(ELEC)=85.171 | | E(HARM)=226.672 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=3.510 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8093.301 E(kin)=2887.807 temperature=196.912 | | Etotal =-10981.108 grad(E)=21.697 E(BOND)=1051.557 E(ANGL)=706.547 | | E(DIHE)=712.427 E(IMPR)=95.980 E(VDW )=756.477 E(ELEC)=-15165.953 | | E(HARM)=832.487 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=24.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8070.490 E(kin)=2942.277 temperature=200.626 | | Etotal =-11012.767 grad(E)=21.648 E(BOND)=1052.414 E(ANGL)=761.423 | | E(DIHE)=703.556 E(IMPR)=111.432 E(VDW )=689.524 E(ELEC)=-15271.735 | | E(HARM)=910.188 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=24.106 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.584 E(kin)=72.478 temperature=4.942 | | Etotal =69.463 grad(E)=0.703 E(BOND)=75.670 E(ANGL)=36.930 | | E(DIHE)=4.520 E(IMPR)=6.191 E(VDW )=23.293 E(ELEC)=64.199 | | E(HARM)=39.328 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=1.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8222.128 E(kin)=2865.731 temperature=195.407 | | Etotal =-11087.859 grad(E)=21.363 E(BOND)=1044.298 E(ANGL)=769.244 | | E(DIHE)=700.043 E(IMPR)=110.158 E(VDW )=680.164 E(ELEC)=-15317.597 | | E(HARM)=899.611 E(CDIH)=5.929 E(NCS )=0.000 E(NOE )=20.293 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=399.754 E(kin)=180.243 temperature=12.290 | | Etotal =295.908 grad(E)=1.495 E(BOND)=97.388 E(ANGL)=78.747 | | E(DIHE)=7.104 E(IMPR)=5.986 E(VDW )=34.643 E(ELEC)=84.688 | | E(HARM)=197.380 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=3.847 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.61359 5.43508 23.00123 velocity [A/ps] : -0.01688 -0.01045 0.04537 ang. mom. [amu A/ps] : 71167.18414 21396.75204 -16526.33260 kin. ener. [Kcal/mol] : 0.72100 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: 4920 atoms have been selected out of 4920 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4920 atoms have been selected out of 4920 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1930 atoms have been selected out of 4920 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.61359 5.43508 23.00123 velocity [A/ps] : -0.04774 0.02041 -0.01793 ang. mom. [amu A/ps] : -5830.92433-116564.64902 -85150.70324 kin. ener. [Kcal/mol] : 0.88695 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.61359 5.43508 23.00123 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)=-7403.940 E(kin)=4409.655 temperature=300.683 | | Etotal =-11813.595 grad(E)=21.259 E(BOND)=1051.557 E(ANGL)=706.547 | | E(DIHE)=712.427 E(IMPR)=95.980 E(VDW )=756.477 E(ELEC)=-15165.953 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=24.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5132.787 E(kin)=4281.480 temperature=291.943 | | Etotal =-9414.267 grad(E)=28.832 E(BOND)=1657.559 E(ANGL)=1224.031 | | E(DIHE)=692.999 E(IMPR)=130.192 E(VDW )=572.896 E(ELEC)=-15063.020 | | E(HARM)=1333.613 E(CDIH)=8.212 E(NCS )=0.000 E(NOE )=29.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6050.704 E(kin)=4029.268 temperature=274.745 | | Etotal =-10079.972 grad(E)=26.889 E(BOND)=1460.838 E(ANGL)=1054.815 | | E(DIHE)=695.684 E(IMPR)=128.560 E(VDW )=701.622 E(ELEC)=-15226.013 | | E(HARM)=1074.115 E(CDIH)=8.380 E(NCS )=0.000 E(NOE )=22.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=756.550 E(kin)=211.558 temperature=14.426 | | Etotal =650.549 grad(E)=1.732 E(BOND)=122.200 E(ANGL)=123.061 | | E(DIHE)=8.739 E(IMPR)=11.208 E(VDW )=84.378 E(ELEC)=116.119 | | E(HARM)=478.518 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=5.465 | | 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 477353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5188.017 E(kin)=4377.522 temperature=298.492 | | Etotal =-9565.539 grad(E)=29.143 E(BOND)=1610.793 E(ANGL)=1262.319 | | E(DIHE)=688.661 E(IMPR)=127.209 E(VDW )=750.785 E(ELEC)=-15320.514 | | E(HARM)=1279.720 E(CDIH)=8.166 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)=-5170.942 E(kin)=4412.122 temperature=300.851 | | Etotal =-9583.064 grad(E)=28.360 E(BOND)=1592.904 E(ANGL)=1195.269 | | E(DIHE)=685.881 E(IMPR)=132.908 E(VDW )=653.448 E(ELEC)=-15135.440 | | E(HARM)=1255.498 E(CDIH)=8.001 E(NCS )=0.000 E(NOE )=28.467 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.379 E(kin)=103.089 temperature=7.029 | | Etotal =104.177 grad(E)=0.997 E(BOND)=89.888 E(ANGL)=62.843 | | E(DIHE)=2.318 E(IMPR)=4.636 E(VDW )=43.888 E(ELEC)=96.583 | | E(HARM)=27.246 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=2.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5610.823 E(kin)=4220.695 temperature=287.798 | | Etotal =-9831.518 grad(E)=27.624 E(BOND)=1526.871 E(ANGL)=1125.042 | | E(DIHE)=690.782 E(IMPR)=130.734 E(VDW )=677.535 E(ELEC)=-15180.727 | | E(HARM)=1164.806 E(CDIH)=8.190 E(NCS )=0.000 E(NOE )=25.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=693.015 E(kin)=253.646 temperature=17.295 | | Etotal =527.980 grad(E)=1.593 E(BOND)=125.963 E(ANGL)=120.327 | | E(DIHE)=8.056 E(IMPR)=8.848 E(VDW )=71.436 E(ELEC)=116.004 | | E(HARM)=350.836 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=5.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5262.283 E(kin)=4368.264 temperature=297.861 | | Etotal =-9630.548 grad(E)=28.240 E(BOND)=1559.166 E(ANGL)=1173.712 | | E(DIHE)=706.591 E(IMPR)=130.529 E(VDW )=645.893 E(ELEC)=-15087.765 | | E(HARM)=1212.257 E(CDIH)=9.542 E(NCS )=0.000 E(NOE )=19.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5286.471 E(kin)=4411.271 temperature=300.793 | | Etotal =-9697.742 grad(E)=28.111 E(BOND)=1567.475 E(ANGL)=1165.559 | | E(DIHE)=695.151 E(IMPR)=128.085 E(VDW )=731.283 E(ELEC)=-15201.477 | | E(HARM)=1185.587 E(CDIH)=8.026 E(NCS )=0.000 E(NOE )=22.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.589 E(kin)=90.699 temperature=6.185 | | Etotal =89.181 grad(E)=0.667 E(BOND)=80.612 E(ANGL)=46.998 | | E(DIHE)=9.860 E(IMPR)=2.374 E(VDW )=39.932 E(ELEC)=74.040 | | E(HARM)=32.361 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=2.030 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5502.706 E(kin)=4284.220 temperature=292.130 | | Etotal =-9786.926 grad(E)=27.787 E(BOND)=1540.406 E(ANGL)=1138.548 | | E(DIHE)=692.238 E(IMPR)=129.851 E(VDW )=695.451 E(ELEC)=-15187.643 | | E(HARM)=1171.733 E(CDIH)=8.135 E(NCS )=0.000 E(NOE )=24.355 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=586.730 E(kin)=231.741 temperature=15.802 | | Etotal =438.714 grad(E)=1.376 E(BOND)=114.500 E(ANGL)=103.699 | | E(DIHE)=8.939 E(IMPR)=7.459 E(VDW )=67.643 E(ELEC)=104.375 | | E(HARM)=287.232 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=4.746 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5297.214 E(kin)=4495.392 temperature=306.529 | | Etotal =-9792.606 grad(E)=27.656 E(BOND)=1521.416 E(ANGL)=1083.103 | | E(DIHE)=722.272 E(IMPR)=122.127 E(VDW )=780.507 E(ELEC)=-15123.498 | | E(HARM)=1072.833 E(CDIH)=9.620 E(NCS )=0.000 E(NOE )=19.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5250.830 E(kin)=4408.528 temperature=300.606 | | Etotal =-9659.359 grad(E)=28.192 E(BOND)=1566.060 E(ANGL)=1155.660 | | E(DIHE)=712.339 E(IMPR)=132.084 E(VDW )=685.454 E(ELEC)=-15140.741 | | E(HARM)=1198.822 E(CDIH)=8.887 E(NCS )=0.000 E(NOE )=22.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.629 E(kin)=54.069 temperature=3.687 | | Etotal =57.782 grad(E)=0.380 E(BOND)=76.986 E(ANGL)=40.752 | | E(DIHE)=6.164 E(IMPR)=4.756 E(VDW )=47.496 E(ELEC)=57.870 | | E(HARM)=72.942 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=1.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5439.737 E(kin)=4315.297 temperature=294.249 | | Etotal =-9755.034 grad(E)=27.888 E(BOND)=1546.819 E(ANGL)=1142.826 | | E(DIHE)=697.264 E(IMPR)=130.409 E(VDW )=692.952 E(ELEC)=-15175.918 | | E(HARM)=1178.505 E(CDIH)=8.323 E(NCS )=0.000 E(NOE )=23.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=519.748 E(kin)=209.538 temperature=14.288 | | Etotal =385.017 grad(E)=1.219 E(BOND)=106.948 E(ANGL)=92.386 | | E(DIHE)=12.050 E(IMPR)=6.951 E(VDW )=63.359 E(ELEC)=97.059 | | E(HARM)=251.683 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=4.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.61841 5.43596 23.00481 velocity [A/ps] : 0.04654 0.06721 -0.01042 ang. mom. [amu A/ps] : -39569.53689 -51010.57794 -24820.09119 kin. ener. [Kcal/mol] : 1.99650 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: 4920 atoms have been selected out of 4920 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4920 atoms have been selected out of 4920 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1930 atoms have been selected out of 4920 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.61841 5.43596 23.00481 velocity [A/ps] : 0.03700 0.01856 0.01430 ang. mom. [amu A/ps] : -51736.55607 139808.47986 -92034.00817 kin. ener. [Kcal/mol] : 0.56387 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.61841 5.43596 23.00481 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)=-5050.360 E(kin)=5815.079 temperature=396.515 | | Etotal =-10865.439 grad(E)=27.199 E(BOND)=1521.416 E(ANGL)=1083.103 | | E(DIHE)=722.272 E(IMPR)=122.127 E(VDW )=780.507 E(ELEC)=-15123.498 | | E(HARM)=0.000 E(CDIH)=9.620 E(NCS )=0.000 E(NOE )=19.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2229.037 E(kin)=5696.053 temperature=388.399 | | Etotal =-7925.090 grad(E)=33.950 E(BOND)=2247.615 E(ANGL)=1553.652 | | E(DIHE)=693.289 E(IMPR)=140.346 E(VDW )=602.132 E(ELEC)=-14872.926 | | E(HARM)=1680.488 E(CDIH)=6.702 E(NCS )=0.000 E(NOE )=23.611 | | 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)=-3420.899 E(kin)=5403.915 temperature=368.479 | | Etotal =-8824.813 grad(E)=32.019 E(BOND)=1957.044 E(ANGL)=1394.157 | | E(DIHE)=704.576 E(IMPR)=137.695 E(VDW )=691.113 E(ELEC)=-15021.598 | | E(HARM)=1278.897 E(CDIH)=9.680 E(NCS )=0.000 E(NOE )=23.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=928.256 E(kin)=219.333 temperature=14.956 | | Etotal =814.498 grad(E)=1.598 E(BOND)=143.199 E(ANGL)=131.156 | | E(DIHE)=10.809 E(IMPR)=7.158 E(VDW )=85.604 E(ELEC)=126.944 | | E(HARM)=574.813 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=3.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2196.884 E(kin)=5839.651 temperature=398.191 | | Etotal =-8036.535 grad(E)=34.656 E(BOND)=2196.994 E(ANGL)=1596.598 | | E(DIHE)=689.847 E(IMPR)=150.845 E(VDW )=724.270 E(ELEC)=-14997.477 | | E(HARM)=1564.523 E(CDIH)=10.782 E(NCS )=0.000 E(NOE )=27.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2179.924 E(kin)=5866.322 temperature=400.009 | | Etotal =-8046.246 grad(E)=33.812 E(BOND)=2151.174 E(ANGL)=1533.983 | | E(DIHE)=690.654 E(IMPR)=148.489 E(VDW )=680.787 E(ELEC)=-14850.837 | | E(HARM)=1564.866 E(CDIH)=9.383 E(NCS )=0.000 E(NOE )=25.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.710 E(kin)=102.567 temperature=6.994 | | Etotal =101.641 grad(E)=0.847 E(BOND)=85.022 E(ANGL)=63.121 | | E(DIHE)=2.085 E(IMPR)=5.695 E(VDW )=32.858 E(ELEC)=71.304 | | E(HARM)=33.456 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=3.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2800.411 E(kin)=5635.118 temperature=384.244 | | Etotal =-8435.530 grad(E)=32.915 E(BOND)=2054.109 E(ANGL)=1464.070 | | E(DIHE)=697.615 E(IMPR)=143.092 E(VDW )=685.950 E(ELEC)=-14936.218 | | E(HARM)=1421.882 E(CDIH)=9.532 E(NCS )=0.000 E(NOE )=24.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=903.343 E(kin)=287.695 temperature=19.617 | | Etotal =698.864 grad(E)=1.562 E(BOND)=152.607 E(ANGL)=124.422 | | E(DIHE)=10.442 E(IMPR)=8.424 E(VDW )=65.042 E(ELEC)=133.751 | | E(HARM)=431.520 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=3.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2297.771 E(kin)=5882.730 temperature=401.128 | | Etotal =-8180.501 grad(E)=33.425 E(BOND)=2028.801 E(ANGL)=1471.906 | | E(DIHE)=709.509 E(IMPR)=155.812 E(VDW )=692.195 E(ELEC)=-14787.496 | | E(HARM)=1501.023 E(CDIH)=17.207 E(NCS )=0.000 E(NOE )=30.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2315.593 E(kin)=5881.695 temperature=401.057 | | Etotal =-8197.288 grad(E)=33.624 E(BOND)=2110.060 E(ANGL)=1501.542 | | E(DIHE)=689.822 E(IMPR)=148.861 E(VDW )=719.873 E(ELEC)=-14924.207 | | E(HARM)=1517.645 E(CDIH)=11.029 E(NCS )=0.000 E(NOE )=28.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.846 E(kin)=92.799 temperature=6.328 | | Etotal =95.755 grad(E)=0.736 E(BOND)=67.047 E(ANGL)=57.164 | | E(DIHE)=7.073 E(IMPR)=4.080 E(VDW )=11.943 E(ELEC)=53.899 | | E(HARM)=21.534 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=3.360 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2638.805 E(kin)=5717.311 temperature=389.848 | | Etotal =-8356.116 grad(E)=33.152 E(BOND)=2072.759 E(ANGL)=1476.561 | | E(DIHE)=695.017 E(IMPR)=145.015 E(VDW )=697.258 E(ELEC)=-14932.214 | | E(HARM)=1453.803 E(CDIH)=10.031 E(NCS )=0.000 E(NOE )=25.655 | | 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 150 steps ----------------------- | E(kin)+E(total)=772.871 E(kin)=267.509 temperature=18.241 | | Etotal =584.189 grad(E)=1.385 E(BOND)=133.117 E(ANGL)=108.268 | | E(DIHE)=10.142 E(IMPR)=7.762 E(VDW )=55.889 E(ELEC)=113.695 | | E(HARM)=355.432 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=3.883 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2299.471 E(kin)=5949.876 temperature=405.706 | | Etotal =-8249.346 grad(E)=33.033 E(BOND)=2058.833 E(ANGL)=1430.798 | | E(DIHE)=714.600 E(IMPR)=135.709 E(VDW )=727.038 E(ELEC)=-14758.275 | | E(HARM)=1401.655 E(CDIH)=11.635 E(NCS )=0.000 E(NOE )=28.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2267.819 E(kin)=5868.804 temperature=400.178 | | Etotal =-8136.623 grad(E)=33.704 E(BOND)=2112.046 E(ANGL)=1505.203 | | E(DIHE)=710.993 E(IMPR)=153.249 E(VDW )=668.170 E(ELEC)=-14821.605 | | E(HARM)=1494.561 E(CDIH)=9.546 E(NCS )=0.000 E(NOE )=31.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.765 E(kin)=75.834 temperature=5.171 | | Etotal =76.927 grad(E)=0.662 E(BOND)=71.889 E(ANGL)=52.545 | | E(DIHE)=5.997 E(IMPR)=7.938 E(VDW )=24.116 E(ELEC)=46.065 | | E(HARM)=31.728 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=5.020 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2546.059 E(kin)=5755.184 temperature=392.431 | | Etotal =-8301.243 grad(E)=33.290 E(BOND)=2082.581 E(ANGL)=1483.721 | | E(DIHE)=699.011 E(IMPR)=147.073 E(VDW )=689.986 E(ELEC)=-14904.562 | | E(HARM)=1463.993 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=27.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=688.378 E(kin)=243.745 temperature=16.620 | | Etotal =516.208 grad(E)=1.267 E(BOND)=121.949 E(ANGL)=98.161 | | E(DIHE)=11.576 E(IMPR)=8.582 E(VDW )=51.446 E(ELEC)=111.890 | | E(HARM)=308.727 E(CDIH)=3.371 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62059 5.43934 23.00626 velocity [A/ps] : 0.01289 0.00927 -0.00030 ang. mom. [amu A/ps] : 101996.69271 36907.53188 32022.25770 kin. ener. [Kcal/mol] : 0.07415 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: 4920 atoms have been selected out of 4920 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4920 atoms have been selected out of 4920 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1930 atoms have been selected out of 4920 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62059 5.43934 23.00626 velocity [A/ps] : -0.00379 -0.04232 0.00912 ang. mom. [amu A/ps] :-192841.90486 48399.34726-276242.03815 kin. ener. [Kcal/mol] : 0.55506 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62059 5.43934 23.00626 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)=-2360.865 E(kin)=7290.137 temperature=497.095 | | Etotal =-9651.002 grad(E)=32.514 E(BOND)=2058.833 E(ANGL)=1430.798 | | E(DIHE)=714.600 E(IMPR)=135.709 E(VDW )=727.038 E(ELEC)=-14758.275 | | E(HARM)=0.000 E(CDIH)=11.635 E(NCS )=0.000 E(NOE )=28.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=768.672 E(kin)=7182.362 temperature=489.746 | | Etotal =-6413.689 grad(E)=38.199 E(BOND)=2633.102 E(ANGL)=1926.418 | | E(DIHE)=700.841 E(IMPR)=177.681 E(VDW )=489.599 E(ELEC)=-14468.592 | | E(HARM)=2089.864 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=31.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-596.360 E(kin)=6819.087 temperature=464.976 | | Etotal =-7415.447 grad(E)=36.233 E(BOND)=2442.093 E(ANGL)=1749.577 | | E(DIHE)=708.578 E(IMPR)=156.516 E(VDW )=658.934 E(ELEC)=-14740.395 | | E(HARM)=1566.867 E(CDIH)=10.516 E(NCS )=0.000 E(NOE )=31.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1055.641 E(kin)=249.725 temperature=17.028 | | Etotal =952.762 grad(E)=1.540 E(BOND)=160.525 E(ANGL)=135.390 | | E(DIHE)=6.251 E(IMPR)=14.085 E(VDW )=92.216 E(ELEC)=124.708 | | E(HARM)=721.120 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=5.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=674.218 E(kin)=7288.530 temperature=496.986 | | Etotal =-6614.312 grad(E)=38.411 E(BOND)=2679.262 E(ANGL)=1974.645 | | E(DIHE)=697.049 E(IMPR)=164.085 E(VDW )=711.023 E(ELEC)=-14725.111 | | E(HARM)=1833.186 E(CDIH)=20.154 E(NCS )=0.000 E(NOE )=31.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=752.740 E(kin)=7351.786 temperature=501.299 | | Etotal =-6599.046 grad(E)=37.919 E(BOND)=2647.404 E(ANGL)=1920.742 | | E(DIHE)=694.527 E(IMPR)=173.212 E(VDW )=629.420 E(ELEC)=-14531.748 | | E(HARM)=1824.126 E(CDIH)=12.641 E(NCS )=0.000 E(NOE )=30.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.858 E(kin)=91.168 temperature=6.217 | | Etotal =112.439 grad(E)=0.686 E(BOND)=79.729 E(ANGL)=74.567 | | E(DIHE)=2.952 E(IMPR)=4.668 E(VDW )=90.331 E(ELEC)=97.156 | | E(HARM)=85.057 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=3.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=78.190 E(kin)=7085.436 temperature=483.137 | | Etotal =-7007.247 grad(E)=37.076 E(BOND)=2544.748 E(ANGL)=1835.159 | | E(DIHE)=701.552 E(IMPR)=164.864 E(VDW )=644.177 E(ELEC)=-14636.071 | | E(HARM)=1695.497 E(CDIH)=11.579 E(NCS )=0.000 E(NOE )=31.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1007.098 E(kin)=326.005 temperature=22.229 | | Etotal =791.724 grad(E)=1.460 E(BOND)=163.097 E(ANGL)=138.815 | | E(DIHE)=8.559 E(IMPR)=13.408 E(VDW )=92.464 E(ELEC)=152.902 | | E(HARM)=529.311 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=4.621 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=696.775 E(kin)=7405.996 temperature=504.995 | | Etotal =-6709.220 grad(E)=37.463 E(BOND)=2600.628 E(ANGL)=1867.233 | | E(DIHE)=712.545 E(IMPR)=154.181 E(VDW )=580.963 E(ELEC)=-14470.261 | | E(HARM)=1802.492 E(CDIH)=5.896 E(NCS )=0.000 E(NOE )=37.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=676.413 E(kin)=7330.032 temperature=499.816 | | Etotal =-6653.619 grad(E)=37.804 E(BOND)=2617.269 E(ANGL)=1907.312 | | E(DIHE)=701.545 E(IMPR)=158.500 E(VDW )=619.355 E(ELEC)=-14508.650 | | E(HARM)=1809.433 E(CDIH)=12.606 E(NCS )=0.000 E(NOE )=29.010 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.526 E(kin)=59.308 temperature=4.044 | | Etotal =61.663 grad(E)=0.490 E(BOND)=46.579 E(ANGL)=49.658 | | E(DIHE)=5.489 E(IMPR)=4.782 E(VDW )=43.986 E(ELEC)=62.295 | | E(HARM)=27.865 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=5.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=277.598 E(kin)=7166.968 temperature=488.697 | | Etotal =-6889.371 grad(E)=37.318 E(BOND)=2568.922 E(ANGL)=1859.210 | | E(DIHE)=701.550 E(IMPR)=162.743 E(VDW )=635.903 E(ELEC)=-14593.598 | | E(HARM)=1733.476 E(CDIH)=11.921 E(NCS )=0.000 E(NOE )=30.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=869.364 E(kin)=292.096 temperature=19.917 | | Etotal =668.537 grad(E)=1.273 E(BOND)=140.092 E(ANGL)=121.759 | | E(DIHE)=7.673 E(IMPR)=11.683 E(VDW )=80.508 E(ELEC)=143.135 | | E(HARM)=435.802 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=4.872 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=563.302 E(kin)=7504.366 temperature=511.703 | | Etotal =-6941.065 grad(E)=36.948 E(BOND)=2540.534 E(ANGL)=1768.276 | | E(DIHE)=728.019 E(IMPR)=157.687 E(VDW )=696.511 E(ELEC)=-14586.131 | | E(HARM)=1711.479 E(CDIH)=14.823 E(NCS )=0.000 E(NOE )=27.738 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=615.893 E(kin)=7357.048 temperature=501.658 | | Etotal =-6741.155 grad(E)=37.735 E(BOND)=2612.504 E(ANGL)=1875.282 | | E(DIHE)=718.116 E(IMPR)=155.028 E(VDW )=642.654 E(ELEC)=-14569.348 | | E(HARM)=1780.231 E(CDIH)=14.019 E(NCS )=0.000 E(NOE )=30.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.294 E(kin)=70.543 temperature=4.810 | | Etotal =77.389 grad(E)=0.430 E(BOND)=71.412 E(ANGL)=55.599 | | E(DIHE)=5.236 E(IMPR)=5.568 E(VDW )=32.710 E(ELEC)=77.996 | | E(HARM)=34.027 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=5.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=362.171 E(kin)=7214.488 temperature=491.937 | | Etotal =-6852.317 grad(E)=37.423 E(BOND)=2579.818 E(ANGL)=1863.228 | | E(DIHE)=705.692 E(IMPR)=160.814 E(VDW )=637.591 E(ELEC)=-14587.535 | | E(HARM)=1745.164 E(CDIH)=12.446 E(NCS )=0.000 E(NOE )=30.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=767.301 E(kin)=268.344 temperature=18.298 | | Etotal =583.800 grad(E)=1.137 E(BOND)=127.868 E(ANGL)=109.271 | | E(DIHE)=10.123 E(IMPR)=11.012 E(VDW )=71.674 E(ELEC)=130.372 | | E(HARM)=378.341 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=4.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : -0.04075 -0.00118 -0.02155 ang. mom. [amu A/ps] : 318973.00801-207758.66829-188305.45705 kin. ener. [Kcal/mol] : 0.62514 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: 4920 atoms have been selected out of 4920 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4920 atoms have been selected out of 4920 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4920 SELRPN: 0 atoms have been selected out of 4920 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : -0.04756 -0.03114 0.03947 ang. mom. [amu A/ps] :-155027.35457 111097.88337 -82297.23832 kin. ener. [Kcal/mol] : 1.40793 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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 12640 exclusions, 4287 interactions(1-4) and 8353 GB exclusions NBONDS: found 477698 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)=195.127 E(kin)=7391.632 temperature=504.016 | | Etotal =-7196.505 grad(E)=36.504 E(BOND)=2540.534 E(ANGL)=1768.276 | | E(DIHE)=2184.057 E(IMPR)=157.687 E(VDW )=696.511 E(ELEC)=-14586.131 | | E(HARM)=0.000 E(CDIH)=14.823 E(NCS )=0.000 E(NOE )=27.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-60.232 E(kin)=7401.521 temperature=504.690 | | Etotal =-7461.753 grad(E)=36.321 E(BOND)=2401.434 E(ANGL)=2092.787 | | E(DIHE)=1751.891 E(IMPR)=213.573 E(VDW )=576.985 E(ELEC)=-14550.785 | | E(HARM)=0.000 E(CDIH)=11.866 E(NCS )=0.000 E(NOE )=40.495 | | 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)=126.527 E(kin)=7364.329 temperature=502.154 | | Etotal =-7237.802 grad(E)=36.805 E(BOND)=2502.118 E(ANGL)=1985.181 | | E(DIHE)=1911.180 E(IMPR)=193.783 E(VDW )=707.159 E(ELEC)=-14589.154 | | E(HARM)=0.000 E(CDIH)=17.849 E(NCS )=0.000 E(NOE )=34.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.830 E(kin)=79.328 temperature=5.409 | | Etotal =126.300 grad(E)=0.389 E(BOND)=75.366 E(ANGL)=88.698 | | E(DIHE)=115.011 E(IMPR)=16.330 E(VDW )=82.639 E(ELEC)=57.819 | | E(HARM)=0.000 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=3.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-380.172 E(kin)=7391.102 temperature=503.980 | | Etotal =-7771.274 grad(E)=36.452 E(BOND)=2343.671 E(ANGL)=2086.487 | | E(DIHE)=1674.296 E(IMPR)=231.302 E(VDW )=398.398 E(ELEC)=-14550.745 | | E(HARM)=0.000 E(CDIH)=12.622 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-252.643 E(kin)=7373.699 temperature=502.793 | | Etotal =-7626.343 grad(E)=36.314 E(BOND)=2437.435 E(ANGL)=2094.130 | | E(DIHE)=1692.312 E(IMPR)=221.883 E(VDW )=497.648 E(ELEC)=-14627.005 | | E(HARM)=0.000 E(CDIH)=15.069 E(NCS )=0.000 E(NOE )=42.185 | | 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)=100.956 E(kin)=53.697 temperature=3.661 | | Etotal =102.033 grad(E)=0.323 E(BOND)=80.005 E(ANGL)=47.186 | | E(DIHE)=23.810 E(IMPR)=10.819 E(VDW )=70.230 E(ELEC)=69.232 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=8.879 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-63.058 E(kin)=7369.014 temperature=502.474 | | Etotal =-7432.072 grad(E)=36.560 E(BOND)=2469.777 E(ANGL)=2039.655 | | E(DIHE)=1801.746 E(IMPR)=207.833 E(VDW )=602.403 E(ELEC)=-14608.080 | | E(HARM)=0.000 E(CDIH)=16.459 E(NCS )=0.000 E(NOE )=38.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=211.074 E(kin)=67.897 temperature=4.630 | | Etotal =225.659 grad(E)=0.434 E(BOND)=84.180 E(ANGL)=89.523 | | E(DIHE)=137.379 E(IMPR)=19.730 E(VDW )=129.825 E(ELEC)=66.530 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=7.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-704.971 E(kin)=7392.697 temperature=504.089 | | Etotal =-8097.668 grad(E)=36.222 E(BOND)=2353.989 E(ANGL)=2091.486 | | E(DIHE)=1634.505 E(IMPR)=223.531 E(VDW )=515.164 E(ELEC)=-14985.247 | | E(HARM)=0.000 E(CDIH)=20.123 E(NCS )=0.000 E(NOE )=48.781 | | 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)=-553.213 E(kin)=7373.931 temperature=502.809 | | Etotal =-7927.144 grad(E)=35.880 E(BOND)=2383.547 E(ANGL)=2054.340 | | E(DIHE)=1652.115 E(IMPR)=225.835 E(VDW )=490.305 E(ELEC)=-14788.165 | | E(HARM)=0.000 E(CDIH)=15.637 E(NCS )=0.000 E(NOE )=39.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.393 E(kin)=52.739 temperature=3.596 | | Etotal =100.163 grad(E)=0.368 E(BOND)=66.439 E(ANGL)=59.832 | | E(DIHE)=12.937 E(IMPR)=7.014 E(VDW )=33.541 E(ELEC)=99.920 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=8.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-226.443 E(kin)=7370.653 temperature=502.586 | | Etotal =-7597.096 grad(E)=36.333 E(BOND)=2441.033 E(ANGL)=2044.550 | | E(DIHE)=1751.869 E(IMPR)=213.834 E(VDW )=565.037 E(ELEC)=-14668.108 | | E(HARM)=0.000 E(CDIH)=16.185 E(NCS )=0.000 E(NOE )=38.503 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=292.248 E(kin)=63.292 temperature=4.316 | | Etotal =302.916 grad(E)=0.523 E(BOND)=88.589 E(ANGL)=81.143 | | E(DIHE)=132.715 E(IMPR)=18.653 E(VDW )=120.016 E(ELEC)=116.128 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=8.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1000.233 E(kin)=7353.100 temperature=501.389 | | Etotal =-8353.333 grad(E)=35.671 E(BOND)=2385.223 E(ANGL)=2132.969 | | E(DIHE)=1570.419 E(IMPR)=230.187 E(VDW )=605.932 E(ELEC)=-15314.613 | | E(HARM)=0.000 E(CDIH)=9.241 E(NCS )=0.000 E(NOE )=27.309 | | 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)=-914.332 E(kin)=7367.236 temperature=502.353 | | Etotal =-8281.568 grad(E)=35.494 E(BOND)=2347.996 E(ANGL)=2086.385 | | E(DIHE)=1600.227 E(IMPR)=231.851 E(VDW )=609.694 E(ELEC)=-15214.807 | | E(HARM)=0.000 E(CDIH)=15.108 E(NCS )=0.000 E(NOE )=41.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.127 E(kin)=57.948 temperature=3.951 | | Etotal =73.291 grad(E)=0.326 E(BOND)=62.384 E(ANGL)=51.293 | | E(DIHE)=23.830 E(IMPR)=4.299 E(VDW )=50.356 E(ELEC)=87.339 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=5.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-398.415 E(kin)=7369.799 temperature=502.527 | | Etotal =-7768.214 grad(E)=36.123 E(BOND)=2417.774 E(ANGL)=2055.009 | | E(DIHE)=1713.958 E(IMPR)=218.338 E(VDW )=576.201 E(ELEC)=-14804.783 | | E(HARM)=0.000 E(CDIH)=15.916 E(NCS )=0.000 E(NOE )=39.372 | | 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 200 steps ----------------------- | E(kin)+E(total)=392.672 E(kin)=62.017 temperature=4.229 | | Etotal =397.499 grad(E)=0.603 E(BOND)=92.097 E(ANGL)=76.968 | | E(DIHE)=132.904 E(IMPR)=18.067 E(VDW )=108.677 E(ELEC)=260.885 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=7.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1132.772 E(kin)=7352.754 temperature=501.365 | | Etotal =-8485.526 grad(E)=35.291 E(BOND)=2439.619 E(ANGL)=1968.601 | | E(DIHE)=1598.112 E(IMPR)=235.825 E(VDW )=576.537 E(ELEC)=-15359.714 | | E(HARM)=0.000 E(CDIH)=18.736 E(NCS )=0.000 E(NOE )=36.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1075.907 E(kin)=7347.798 temperature=501.027 | | Etotal =-8423.704 grad(E)=35.411 E(BOND)=2334.948 E(ANGL)=2110.448 | | E(DIHE)=1585.097 E(IMPR)=240.627 E(VDW )=581.355 E(ELEC)=-15328.552 | | E(HARM)=0.000 E(CDIH)=16.991 E(NCS )=0.000 E(NOE )=35.383 | | 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)=30.190 E(kin)=50.465 temperature=3.441 | | Etotal =56.016 grad(E)=0.317 E(BOND)=66.334 E(ANGL)=49.061 | | E(DIHE)=9.876 E(IMPR)=6.578 E(VDW )=14.533 E(ELEC)=38.874 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=4.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-533.914 E(kin)=7365.399 temperature=502.227 | | Etotal =-7899.312 grad(E)=35.981 E(BOND)=2401.209 E(ANGL)=2066.097 | | E(DIHE)=1688.186 E(IMPR)=222.796 E(VDW )=577.232 E(ELEC)=-14909.537 | | E(HARM)=0.000 E(CDIH)=16.131 E(NCS )=0.000 E(NOE )=38.574 | | 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 250 steps ----------------------- | E(kin)+E(total)=443.818 E(kin)=60.528 temperature=4.127 | | Etotal =442.469 grad(E)=0.626 E(BOND)=93.612 E(ANGL)=75.580 | | E(DIHE)=129.642 E(IMPR)=18.689 E(VDW )=97.442 E(ELEC)=314.077 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=7.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1116.859 E(kin)=7314.152 temperature=498.733 | | Etotal =-8431.011 grad(E)=35.472 E(BOND)=2433.524 E(ANGL)=2082.400 | | E(DIHE)=1573.737 E(IMPR)=255.790 E(VDW )=597.797 E(ELEC)=-15433.123 | | E(HARM)=0.000 E(CDIH)=18.631 E(NCS )=0.000 E(NOE )=40.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1125.796 E(kin)=7330.496 temperature=499.847 | | Etotal =-8456.292 grad(E)=35.406 E(BOND)=2322.670 E(ANGL)=2075.816 | | E(DIHE)=1588.310 E(IMPR)=251.015 E(VDW )=559.495 E(ELEC)=-15311.127 | | E(HARM)=0.000 E(CDIH)=15.337 E(NCS )=0.000 E(NOE )=42.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.282 E(kin)=47.962 temperature=3.270 | | Etotal =50.714 grad(E)=0.307 E(BOND)=54.165 E(ANGL)=42.434 | | E(DIHE)=7.016 E(IMPR)=8.205 E(VDW )=47.846 E(ELEC)=59.183 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=3.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-632.561 E(kin)=7359.581 temperature=501.831 | | Etotal =-7992.142 grad(E)=35.885 E(BOND)=2388.119 E(ANGL)=2067.716 | | E(DIHE)=1671.540 E(IMPR)=227.499 E(VDW )=574.276 E(ELEC)=-14976.469 | | E(HARM)=0.000 E(CDIH)=15.999 E(NCS )=0.000 E(NOE )=39.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=461.402 E(kin)=60.047 temperature=4.094 | | Etotal =454.604 grad(E)=0.623 E(BOND)=92.997 E(ANGL)=71.229 | | E(DIHE)=124.095 E(IMPR)=20.320 E(VDW )=91.311 E(ELEC)=324.325 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=6.982 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 506708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1415.992 E(kin)=7338.681 temperature=500.405 | | Etotal =-8754.673 grad(E)=35.003 E(BOND)=2398.021 E(ANGL)=2021.638 | | E(DIHE)=1597.700 E(IMPR)=243.644 E(VDW )=496.920 E(ELEC)=-15576.885 | | E(HARM)=0.000 E(CDIH)=21.822 E(NCS )=0.000 E(NOE )=42.467 | | 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)=-1230.525 E(kin)=7369.555 temperature=502.511 | | Etotal =-8600.080 grad(E)=35.250 E(BOND)=2317.523 E(ANGL)=2108.508 | | E(DIHE)=1585.605 E(IMPR)=243.448 E(VDW )=549.258 E(ELEC)=-15471.516 | | E(HARM)=0.000 E(CDIH)=18.931 E(NCS )=0.000 E(NOE )=48.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.352 E(kin)=48.193 temperature=3.286 | | Etotal =100.523 grad(E)=0.330 E(BOND)=56.781 E(ANGL)=54.184 | | E(DIHE)=6.338 E(IMPR)=6.570 E(VDW )=52.176 E(ELEC)=48.321 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=8.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-717.984 E(kin)=7361.006 temperature=501.928 | | Etotal =-8078.990 grad(E)=35.794 E(BOND)=2378.034 E(ANGL)=2073.544 | | E(DIHE)=1659.264 E(IMPR)=229.777 E(VDW )=570.702 E(ELEC)=-15047.190 | | E(HARM)=0.000 E(CDIH)=16.417 E(NCS )=0.000 E(NOE )=40.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=476.544 E(kin)=58.605 temperature=3.996 | | Etotal =473.118 grad(E)=0.631 E(BOND)=92.107 E(ANGL)=70.512 | | E(DIHE)=118.784 E(IMPR)=19.779 E(VDW )=87.248 E(ELEC)=347.135 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=7.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1403.494 E(kin)=7430.418 temperature=506.661 | | Etotal =-8833.912 grad(E)=34.559 E(BOND)=2308.131 E(ANGL)=2103.334 | | E(DIHE)=1578.606 E(IMPR)=240.016 E(VDW )=533.696 E(ELEC)=-15658.091 | | E(HARM)=0.000 E(CDIH)=20.523 E(NCS )=0.000 E(NOE )=39.872 | | 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)=-1402.380 E(kin)=7332.125 temperature=499.958 | | Etotal =-8734.505 grad(E)=35.030 E(BOND)=2295.102 E(ANGL)=2084.904 | | E(DIHE)=1581.575 E(IMPR)=244.187 E(VDW )=526.150 E(ELEC)=-15520.237 | | E(HARM)=0.000 E(CDIH)=16.343 E(NCS )=0.000 E(NOE )=37.471 | | 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)=25.779 E(kin)=48.552 temperature=3.311 | | Etotal =50.411 grad(E)=0.191 E(BOND)=62.453 E(ANGL)=43.585 | | E(DIHE)=10.990 E(IMPR)=6.564 E(VDW )=20.083 E(ELEC)=47.259 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=5.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-803.534 E(kin)=7357.396 temperature=501.682 | | Etotal =-8160.930 grad(E)=35.699 E(BOND)=2367.667 E(ANGL)=2074.964 | | E(DIHE)=1649.552 E(IMPR)=231.578 E(VDW )=565.133 E(ELEC)=-15106.320 | | E(HARM)=0.000 E(CDIH)=16.408 E(NCS )=0.000 E(NOE )=40.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=500.022 E(kin)=58.233 temperature=3.971 | | Etotal =493.129 grad(E)=0.645 E(BOND)=93.075 E(ANGL)=67.838 | | E(DIHE)=114.111 E(IMPR)=19.246 E(VDW )=83.236 E(ELEC)=360.824 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=7.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1440.798 E(kin)=7297.132 temperature=497.572 | | Etotal =-8737.931 grad(E)=35.034 E(BOND)=2354.865 E(ANGL)=2055.749 | | E(DIHE)=1560.149 E(IMPR)=244.223 E(VDW )=434.026 E(ELEC)=-15433.706 | | E(HARM)=0.000 E(CDIH)=16.762 E(NCS )=0.000 E(NOE )=30.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1479.143 E(kin)=7334.992 temperature=500.154 | | Etotal =-8814.136 grad(E)=35.038 E(BOND)=2293.724 E(ANGL)=2080.926 | | E(DIHE)=1576.883 E(IMPR)=235.645 E(VDW )=553.899 E(ELEC)=-15607.985 | | E(HARM)=0.000 E(CDIH)=16.096 E(NCS )=0.000 E(NOE )=36.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.549 E(kin)=62.028 temperature=4.230 | | Etotal =62.326 grad(E)=0.346 E(BOND)=55.712 E(ANGL)=44.731 | | E(DIHE)=18.220 E(IMPR)=9.408 E(VDW )=55.417 E(ELEC)=78.830 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=5.412 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-878.601 E(kin)=7354.907 temperature=501.512 | | Etotal =-8233.508 grad(E)=35.625 E(BOND)=2359.452 E(ANGL)=2075.626 | | E(DIHE)=1641.478 E(IMPR)=232.030 E(VDW )=563.885 E(ELEC)=-15162.061 | | E(HARM)=0.000 E(CDIH)=16.373 E(NCS )=0.000 E(NOE )=39.708 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=517.127 E(kin)=59.088 temperature=4.029 | | Etotal =508.655 grad(E)=0.653 E(BOND)=92.657 E(ANGL)=65.700 | | E(DIHE)=110.149 E(IMPR)=18.459 E(VDW )=80.697 E(ELEC)=375.865 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=7.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1657.462 E(kin)=7372.946 temperature=502.742 | | Etotal =-9030.408 grad(E)=34.794 E(BOND)=2278.284 E(ANGL)=2061.164 | | E(DIHE)=1527.060 E(IMPR)=234.375 E(VDW )=613.402 E(ELEC)=-15794.844 | | E(HARM)=0.000 E(CDIH)=24.659 E(NCS )=0.000 E(NOE )=25.493 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1493.733 E(kin)=7361.659 temperature=501.972 | | Etotal =-8855.392 grad(E)=35.045 E(BOND)=2288.358 E(ANGL)=2083.850 | | E(DIHE)=1531.761 E(IMPR)=235.302 E(VDW )=551.774 E(ELEC)=-15599.296 | | E(HARM)=0.000 E(CDIH)=18.273 E(NCS )=0.000 E(NOE )=34.586 | | 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 50 steps ----------------------- | E(kin)+E(total)=76.560 E(kin)=54.480 temperature=3.715 | | Etotal =106.414 grad(E)=0.411 E(BOND)=55.014 E(ANGL)=30.495 | | E(DIHE)=7.762 E(IMPR)=3.982 E(VDW )=71.920 E(ELEC)=148.233 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=5.203 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-940.115 E(kin)=7355.582 temperature=501.558 | | Etotal =-8295.697 grad(E)=35.567 E(BOND)=2352.342 E(ANGL)=2076.449 | | E(DIHE)=1630.506 E(IMPR)=232.357 E(VDW )=562.674 E(ELEC)=-15205.784 | | E(HARM)=0.000 E(CDIH)=16.563 E(NCS )=0.000 E(NOE )=39.196 | | 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 500 steps ----------------------- | E(kin)+E(total)=524.708 E(kin)=58.678 temperature=4.001 | | Etotal =518.455 grad(E)=0.657 E(BOND)=92.111 E(ANGL)=63.118 | | E(DIHE)=109.586 E(IMPR)=17.584 E(VDW )=79.946 E(ELEC)=382.819 | | E(HARM)=0.000 E(CDIH)=4.544 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 | ------------------------------------------------------------------------------- NBONDS: found 540485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1680.482 E(kin)=7377.682 temperature=503.065 | | Etotal =-9058.163 grad(E)=34.884 E(BOND)=2214.543 E(ANGL)=2079.063 | | E(DIHE)=1539.787 E(IMPR)=234.019 E(VDW )=439.707 E(ELEC)=-15610.429 | | E(HARM)=0.000 E(CDIH)=13.294 E(NCS )=0.000 E(NOE )=31.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1671.927 E(kin)=7335.987 temperature=500.222 | | Etotal =-9007.914 grad(E)=34.854 E(BOND)=2274.793 E(ANGL)=2094.321 | | E(DIHE)=1535.060 E(IMPR)=237.842 E(VDW )=519.778 E(ELEC)=-15715.343 | | E(HARM)=0.000 E(CDIH)=16.363 E(NCS )=0.000 E(NOE )=29.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.868 E(kin)=43.630 temperature=2.975 | | Etotal =46.284 grad(E)=0.309 E(BOND)=49.157 E(ANGL)=34.056 | | E(DIHE)=7.392 E(IMPR)=6.232 E(VDW )=77.416 E(ELEC)=69.910 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=5.113 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1006.643 E(kin)=7353.801 temperature=501.436 | | Etotal =-8360.444 grad(E)=35.502 E(BOND)=2345.292 E(ANGL)=2078.073 | | E(DIHE)=1621.829 E(IMPR)=232.856 E(VDW )=558.774 E(ELEC)=-15252.108 | | E(HARM)=0.000 E(CDIH)=16.545 E(NCS )=0.000 E(NOE )=38.294 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=542.752 E(kin)=57.749 temperature=3.938 | | Etotal =535.235 grad(E)=0.665 E(BOND)=91.814 E(ANGL)=61.266 | | E(DIHE)=108.052 E(IMPR)=16.944 E(VDW )=80.667 E(ELEC)=393.866 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=7.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1605.407 E(kin)=7317.893 temperature=498.988 | | Etotal =-8923.299 grad(E)=35.288 E(BOND)=2294.115 E(ANGL)=2020.948 | | E(DIHE)=1555.693 E(IMPR)=237.816 E(VDW )=459.631 E(ELEC)=-15537.386 | | E(HARM)=0.000 E(CDIH)=10.103 E(NCS )=0.000 E(NOE )=35.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1627.209 E(kin)=7323.698 temperature=499.384 | | Etotal =-8950.906 grad(E)=34.901 E(BOND)=2275.948 E(ANGL)=2052.412 | | E(DIHE)=1554.505 E(IMPR)=238.485 E(VDW )=475.464 E(ELEC)=-15593.136 | | E(HARM)=0.000 E(CDIH)=15.959 E(NCS )=0.000 E(NOE )=29.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.273 E(kin)=46.024 temperature=3.138 | | Etotal =53.049 grad(E)=0.216 E(BOND)=56.710 E(ANGL)=45.082 | | E(DIHE)=9.320 E(IMPR)=3.142 E(VDW )=38.028 E(ELEC)=39.167 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=6.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1058.357 E(kin)=7351.292 temperature=501.265 | | Etotal =-8409.649 grad(E)=35.452 E(BOND)=2339.514 E(ANGL)=2075.935 | | E(DIHE)=1616.219 E(IMPR)=233.325 E(VDW )=551.832 E(ELEC)=-15280.527 | | E(HARM)=0.000 E(CDIH)=16.496 E(NCS )=0.000 E(NOE )=37.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=547.330 E(kin)=57.470 temperature=3.919 | | Etotal =538.024 grad(E)=0.661 E(BOND)=91.447 E(ANGL)=60.502 | | E(DIHE)=105.146 E(IMPR)=16.322 E(VDW )=81.336 E(ELEC)=388.863 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=8.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1681.486 E(kin)=7346.104 temperature=500.912 | | Etotal =-9027.590 grad(E)=34.857 E(BOND)=2259.397 E(ANGL)=2034.961 | | E(DIHE)=1544.673 E(IMPR)=251.472 E(VDW )=391.959 E(ELEC)=-15550.137 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=29.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1659.676 E(kin)=7341.107 temperature=500.571 | | Etotal =-9000.783 grad(E)=34.834 E(BOND)=2262.380 E(ANGL)=2022.883 | | E(DIHE)=1556.856 E(IMPR)=247.786 E(VDW )=406.984 E(ELEC)=-15550.398 | | E(HARM)=0.000 E(CDIH)=17.131 E(NCS )=0.000 E(NOE )=35.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.045 E(kin)=40.998 temperature=2.796 | | Etotal =44.795 grad(E)=0.308 E(BOND)=45.885 E(ANGL)=22.548 | | E(DIHE)=5.494 E(IMPR)=4.635 E(VDW )=22.935 E(ELEC)=33.083 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=5.367 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1104.612 E(kin)=7350.509 temperature=501.212 | | Etotal =-8455.121 grad(E)=35.405 E(BOND)=2333.580 E(ANGL)=2071.854 | | E(DIHE)=1611.653 E(IMPR)=234.437 E(VDW )=540.689 E(ELEC)=-15301.286 | | E(HARM)=0.000 E(CDIH)=16.545 E(NCS )=0.000 E(NOE )=37.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=549.772 E(kin)=56.439 temperature=3.848 | | Etotal =540.527 grad(E)=0.662 E(BOND)=91.125 E(ANGL)=60.148 | | E(DIHE)=102.263 E(IMPR)=16.200 E(VDW )=87.390 E(ELEC)=380.576 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=7.991 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1889.113 E(kin)=7339.970 temperature=500.493 | | Etotal =-9229.084 grad(E)=34.784 E(BOND)=2233.515 E(ANGL)=2053.620 | | E(DIHE)=1500.269 E(IMPR)=232.919 E(VDW )=436.877 E(ELEC)=-15741.499 | | E(HARM)=0.000 E(CDIH)=12.983 E(NCS )=0.000 E(NOE )=42.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1750.149 E(kin)=7359.662 temperature=501.836 | | Etotal =-9109.811 grad(E)=34.703 E(BOND)=2254.146 E(ANGL)=2028.183 | | E(DIHE)=1519.404 E(IMPR)=244.857 E(VDW )=455.176 E(ELEC)=-15660.887 | | E(HARM)=0.000 E(CDIH)=16.655 E(NCS )=0.000 E(NOE )=32.655 | | 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 50 steps ----------------------- | E(kin)+E(total)=73.951 E(kin)=63.431 temperature=4.325 | | Etotal =103.819 grad(E)=0.381 E(BOND)=49.954 E(ANGL)=46.886 | | E(DIHE)=15.684 E(IMPR)=7.324 E(VDW )=64.146 E(ELEC)=113.112 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=7.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1150.722 E(kin)=7351.162 temperature=501.257 | | Etotal =-8501.884 grad(E)=35.355 E(BOND)=2327.906 E(ANGL)=2068.735 | | E(DIHE)=1605.063 E(IMPR)=235.182 E(VDW )=534.581 E(ELEC)=-15326.972 | | E(HARM)=0.000 E(CDIH)=16.553 E(NCS )=0.000 E(NOE )=37.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=555.599 E(kin)=57.016 temperature=3.888 | | Etotal =548.178 grad(E)=0.671 E(BOND)=91.145 E(ANGL)=60.357 | | E(DIHE)=101.454 E(IMPR)=15.960 E(VDW )=88.715 E(ELEC)=379.452 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=8.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1804.981 E(kin)=7273.737 temperature=495.977 | | Etotal =-9078.718 grad(E)=35.003 E(BOND)=2224.087 E(ANGL)=2088.941 | | E(DIHE)=1512.936 E(IMPR)=243.257 E(VDW )=391.100 E(ELEC)=-15586.231 | | E(HARM)=0.000 E(CDIH)=17.482 E(NCS )=0.000 E(NOE )=29.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1867.294 E(kin)=7319.942 temperature=499.128 | | Etotal =-9187.236 grad(E)=34.615 E(BOND)=2241.473 E(ANGL)=2020.461 | | E(DIHE)=1500.522 E(IMPR)=237.964 E(VDW )=415.908 E(ELEC)=-15649.634 | | E(HARM)=0.000 E(CDIH)=17.744 E(NCS )=0.000 E(NOE )=28.326 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.532 E(kin)=42.409 temperature=2.892 | | Etotal =54.135 grad(E)=0.337 E(BOND)=45.070 E(ANGL)=32.448 | | E(DIHE)=7.431 E(IMPR)=6.974 E(VDW )=26.936 E(ELEC)=47.667 | | E(HARM)=0.000 E(CDIH)=7.530 E(NCS )=0.000 E(NOE )=4.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1198.493 E(kin)=7349.081 temperature=501.115 | | Etotal =-8547.574 grad(E)=35.305 E(BOND)=2322.144 E(ANGL)=2065.517 | | E(DIHE)=1598.094 E(IMPR)=235.367 E(VDW )=526.670 E(ELEC)=-15348.483 | | E(HARM)=0.000 E(CDIH)=16.632 E(NCS )=0.000 E(NOE )=36.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=565.780 E(kin)=56.697 temperature=3.866 | | Etotal =556.676 grad(E)=0.679 E(BOND)=91.399 E(ANGL)=60.127 | | E(DIHE)=101.441 E(IMPR)=15.539 E(VDW )=90.941 E(ELEC)=375.519 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=8.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1796.226 E(kin)=7353.262 temperature=501.400 | | Etotal =-9149.488 grad(E)=34.882 E(BOND)=2207.760 E(ANGL)=2123.732 | | E(DIHE)=1533.225 E(IMPR)=245.596 E(VDW )=377.480 E(ELEC)=-15703.933 | | E(HARM)=0.000 E(CDIH)=19.434 E(NCS )=0.000 E(NOE )=47.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1758.493 E(kin)=7334.147 temperature=500.096 | | Etotal =-9092.640 grad(E)=34.754 E(BOND)=2253.907 E(ANGL)=2042.373 | | E(DIHE)=1531.221 E(IMPR)=241.696 E(VDW )=357.264 E(ELEC)=-15569.659 | | E(HARM)=0.000 E(CDIH)=15.897 E(NCS )=0.000 E(NOE )=34.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.145 E(kin)=47.691 temperature=3.252 | | Etotal =57.623 grad(E)=0.359 E(BOND)=42.733 E(ANGL)=38.332 | | E(DIHE)=10.602 E(IMPR)=3.027 E(VDW )=19.285 E(ELEC)=52.762 | | E(HARM)=0.000 E(CDIH)=4.956 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 800 steps ----------------------------- | E(kin)+E(total)=-1233.493 E(kin)=7348.148 temperature=501.051 | | Etotal =-8581.641 grad(E)=35.271 E(BOND)=2317.879 E(ANGL)=2064.070 | | E(DIHE)=1593.914 E(IMPR)=235.763 E(VDW )=516.082 E(ELEC)=-15362.306 | | E(HARM)=0.000 E(CDIH)=16.587 E(NCS )=0.000 E(NOE )=36.370 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=564.397 E(kin)=56.293 temperature=3.838 | | Etotal =555.099 grad(E)=0.677 E(BOND)=90.657 E(ANGL)=59.267 | | E(DIHE)=99.580 E(IMPR)=15.142 E(VDW )=97.253 E(ELEC)=367.751 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=8.164 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1896.414 E(kin)=7350.184 temperature=501.190 | | Etotal =-9246.598 grad(E)=34.364 E(BOND)=2192.870 E(ANGL)=2037.721 | | E(DIHE)=1504.301 E(IMPR)=243.253 E(VDW )=313.129 E(ELEC)=-15583.289 | | E(HARM)=0.000 E(CDIH)=18.182 E(NCS )=0.000 E(NOE )=27.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1859.334 E(kin)=7344.080 temperature=500.774 | | Etotal =-9203.415 grad(E)=34.624 E(BOND)=2242.167 E(ANGL)=2054.610 | | E(DIHE)=1519.763 E(IMPR)=241.653 E(VDW )=419.419 E(ELEC)=-15737.553 | | E(HARM)=0.000 E(CDIH)=16.685 E(NCS )=0.000 E(NOE )=39.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.845 E(kin)=36.353 temperature=2.479 | | Etotal =40.409 grad(E)=0.261 E(BOND)=44.562 E(ANGL)=25.749 | | E(DIHE)=10.225 E(IMPR)=2.904 E(VDW )=54.494 E(ELEC)=57.339 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=5.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1270.307 E(kin)=7347.909 temperature=501.035 | | Etotal =-8618.216 grad(E)=35.233 E(BOND)=2313.426 E(ANGL)=2063.514 | | E(DIHE)=1589.553 E(IMPR)=236.109 E(VDW )=510.396 E(ELEC)=-15384.380 | | E(HARM)=0.000 E(CDIH)=16.592 E(NCS )=0.000 E(NOE )=36.574 | | 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 850 steps ----------------------- | E(kin)+E(total)=567.036 E(kin)=55.328 temperature=3.773 | | Etotal =558.130 grad(E)=0.677 E(BOND)=90.385 E(ANGL)=57.878 | | E(DIHE)=98.201 E(IMPR)=14.772 E(VDW )=97.948 E(ELEC)=367.797 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=8.081 | | 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 576501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1850.808 E(kin)=7452.947 temperature=508.197 | | Etotal =-9303.755 grad(E)=34.127 E(BOND)=2163.635 E(ANGL)=2022.023 | | E(DIHE)=1509.242 E(IMPR)=251.998 E(VDW )=355.665 E(ELEC)=-15656.461 | | E(HARM)=0.000 E(CDIH)=11.106 E(NCS )=0.000 E(NOE )=39.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1863.079 E(kin)=7329.393 temperature=499.772 | | Etotal =-9192.472 grad(E)=34.608 E(BOND)=2234.081 E(ANGL)=2063.214 | | E(DIHE)=1495.414 E(IMPR)=248.725 E(VDW )=328.549 E(ELEC)=-15619.617 | | E(HARM)=0.000 E(CDIH)=17.144 E(NCS )=0.000 E(NOE )=40.018 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.032 E(kin)=43.287 temperature=2.952 | | Etotal =42.775 grad(E)=0.222 E(BOND)=35.619 E(ANGL)=36.367 | | E(DIHE)=12.549 E(IMPR)=3.748 E(VDW )=20.549 E(ELEC)=42.480 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=11.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1303.239 E(kin)=7346.880 temperature=500.965 | | Etotal =-8650.119 grad(E)=35.198 E(BOND)=2309.018 E(ANGL)=2063.497 | | E(DIHE)=1584.323 E(IMPR)=236.810 E(VDW )=500.293 E(ELEC)=-15397.448 | | E(HARM)=0.000 E(CDIH)=16.623 E(NCS )=0.000 E(NOE )=36.766 | | 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 900 steps ----------------------- | E(kin)+E(total)=567.560 E(kin)=54.892 temperature=3.743 | | Etotal =558.218 grad(E)=0.676 E(BOND)=90.091 E(ANGL)=56.897 | | E(DIHE)=97.885 E(IMPR)=14.671 E(VDW )=104.016 E(ELEC)=361.612 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=8.336 | | 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 579736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1890.707 E(kin)=7373.522 temperature=502.781 | | Etotal =-9264.229 grad(E)=34.422 E(BOND)=2148.622 E(ANGL)=2063.266 | | E(DIHE)=1501.052 E(IMPR)=252.560 E(VDW )=392.606 E(ELEC)=-15675.510 | | E(HARM)=0.000 E(CDIH)=11.650 E(NCS )=0.000 E(NOE )=41.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1894.520 E(kin)=7335.623 temperature=500.197 | | Etotal =-9230.143 grad(E)=34.669 E(BOND)=2236.220 E(ANGL)=2068.271 | | E(DIHE)=1505.039 E(IMPR)=244.573 E(VDW )=369.199 E(ELEC)=-15709.327 | | E(HARM)=0.000 E(CDIH)=16.121 E(NCS )=0.000 E(NOE )=39.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.818 E(kin)=41.525 temperature=2.831 | | Etotal =53.440 grad(E)=0.242 E(BOND)=36.608 E(ANGL)=27.647 | | E(DIHE)=11.369 E(IMPR)=13.264 E(VDW )=32.024 E(ELEC)=44.025 | | E(HARM)=0.000 E(CDIH)=6.034 E(NCS )=0.000 E(NOE )=8.301 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1334.359 E(kin)=7346.287 temperature=500.924 | | Etotal =-8680.647 grad(E)=35.170 E(BOND)=2305.186 E(ANGL)=2063.748 | | E(DIHE)=1580.150 E(IMPR)=237.219 E(VDW )=493.394 E(ELEC)=-15413.863 | | E(HARM)=0.000 E(CDIH)=16.597 E(NCS )=0.000 E(NOE )=36.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=568.051 E(kin)=54.329 temperature=3.705 | | Etotal =558.688 grad(E)=0.670 E(BOND)=89.576 E(ANGL)=55.751 | | E(DIHE)=96.940 E(IMPR)=14.702 E(VDW )=105.645 E(ELEC)=358.933 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=8.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1817.154 E(kin)=7255.365 temperature=494.724 | | Etotal =-9072.519 grad(E)=35.102 E(BOND)=2236.515 E(ANGL)=2111.033 | | E(DIHE)=1497.261 E(IMPR)=229.892 E(VDW )=397.548 E(ELEC)=-15601.985 | | E(HARM)=0.000 E(CDIH)=13.711 E(NCS )=0.000 E(NOE )=43.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1896.527 E(kin)=7322.150 temperature=499.278 | | Etotal =-9218.677 grad(E)=34.697 E(BOND)=2241.433 E(ANGL)=2049.521 | | E(DIHE)=1505.725 E(IMPR)=232.647 E(VDW )=392.185 E(ELEC)=-15693.290 | | E(HARM)=0.000 E(CDIH)=15.364 E(NCS )=0.000 E(NOE )=37.737 | | 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)=36.048 E(kin)=46.954 temperature=3.202 | | Etotal =66.330 grad(E)=0.330 E(BOND)=35.231 E(ANGL)=27.792 | | E(DIHE)=6.046 E(IMPR)=6.086 E(VDW )=16.407 E(ELEC)=58.453 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=8.814 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1362.468 E(kin)=7345.081 temperature=500.842 | | Etotal =-8707.548 grad(E)=35.147 E(BOND)=2301.999 E(ANGL)=2063.037 | | E(DIHE)=1576.429 E(IMPR)=236.990 E(VDW )=488.333 E(ELEC)=-15427.834 | | E(HARM)=0.000 E(CDIH)=16.535 E(NCS )=0.000 E(NOE )=36.964 | | 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 1000 steps ----------------------- | E(kin)+E(total)=567.119 E(kin)=54.240 temperature=3.698 | | Etotal =557.221 grad(E)=0.666 E(BOND)=88.757 E(ANGL)=54.782 | | E(DIHE)=95.877 E(IMPR)=14.429 E(VDW )=105.370 E(ELEC)=355.346 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=8.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1865.992 E(kin)=7326.259 temperature=499.558 | | Etotal =-9192.251 grad(E)=34.697 E(BOND)=2238.450 E(ANGL)=2080.674 | | E(DIHE)=1514.534 E(IMPR)=226.872 E(VDW )=408.400 E(ELEC)=-15724.258 | | E(HARM)=0.000 E(CDIH)=21.906 E(NCS )=0.000 E(NOE )=41.170 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1787.084 E(kin)=7341.344 temperature=500.587 | | Etotal =-9128.428 grad(E)=34.698 E(BOND)=2238.808 E(ANGL)=2049.806 | | E(DIHE)=1512.973 E(IMPR)=231.111 E(VDW )=331.874 E(ELEC)=-15551.754 | | E(HARM)=0.000 E(CDIH)=15.861 E(NCS )=0.000 E(NOE )=42.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.032 E(kin)=45.559 temperature=3.107 | | Etotal =61.806 grad(E)=0.354 E(BOND)=37.798 E(ANGL)=26.149 | | E(DIHE)=7.289 E(IMPR)=5.649 E(VDW )=35.338 E(ELEC)=74.474 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=4.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1382.687 E(kin)=7344.903 temperature=500.830 | | Etotal =-8727.590 grad(E)=35.125 E(BOND)=2298.989 E(ANGL)=2062.407 | | E(DIHE)=1573.407 E(IMPR)=236.710 E(VDW )=480.883 E(ELEC)=-15433.735 | | E(HARM)=0.000 E(CDIH)=16.503 E(NCS )=0.000 E(NOE )=37.246 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=560.834 E(kin)=53.864 temperature=3.673 | | Etotal =551.295 grad(E)=0.661 E(BOND)=88.044 E(ANGL)=53.839 | | E(DIHE)=94.551 E(IMPR)=14.191 E(VDW )=108.369 E(ELEC)=348.165 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=8.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1926.493 E(kin)=7221.867 temperature=492.440 | | Etotal =-9148.359 grad(E)=35.123 E(BOND)=2332.591 E(ANGL)=2052.230 | | E(DIHE)=1494.552 E(IMPR)=254.254 E(VDW )=346.534 E(ELEC)=-15667.260 | | E(HARM)=0.000 E(CDIH)=16.629 E(NCS )=0.000 E(NOE )=22.111 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1879.943 E(kin)=7338.514 temperature=500.394 | | Etotal =-9218.458 grad(E)=34.568 E(BOND)=2219.916 E(ANGL)=2063.569 | | E(DIHE)=1512.421 E(IMPR)=237.665 E(VDW )=322.455 E(ELEC)=-15624.474 | | E(HARM)=0.000 E(CDIH)=14.975 E(NCS )=0.000 E(NOE )=35.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.668 E(kin)=39.554 temperature=2.697 | | Etotal =46.359 grad(E)=0.243 E(BOND)=40.397 E(ANGL)=25.594 | | E(DIHE)=9.799 E(IMPR)=8.558 E(VDW )=78.078 E(ELEC)=73.453 | | E(HARM)=0.000 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=5.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1405.290 E(kin)=7344.612 temperature=500.810 | | Etotal =-8749.902 grad(E)=35.100 E(BOND)=2295.395 E(ANGL)=2062.460 | | E(DIHE)=1570.635 E(IMPR)=236.753 E(VDW )=473.681 E(ELEC)=-15442.405 | | E(HARM)=0.000 E(CDIH)=16.433 E(NCS )=0.000 E(NOE )=37.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=557.668 E(kin)=53.314 temperature=3.635 | | Etotal =548.328 grad(E)=0.658 E(BOND)=88.005 E(ANGL)=52.884 | | E(DIHE)=93.270 E(IMPR)=13.985 E(VDW )=112.143 E(ELEC)=342.830 | | E(HARM)=0.000 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=8.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1866.002 E(kin)=7400.186 temperature=504.599 | | Etotal =-9266.188 grad(E)=34.391 E(BOND)=2190.770 E(ANGL)=2049.273 | | E(DIHE)=1509.059 E(IMPR)=225.989 E(VDW )=255.431 E(ELEC)=-15554.726 | | E(HARM)=0.000 E(CDIH)=18.722 E(NCS )=0.000 E(NOE )=39.294 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1868.119 E(kin)=7327.242 temperature=499.625 | | Etotal =-9195.360 grad(E)=34.694 E(BOND)=2223.253 E(ANGL)=2066.130 | | E(DIHE)=1488.393 E(IMPR)=232.365 E(VDW )=333.561 E(ELEC)=-15593.624 | | E(HARM)=0.000 E(CDIH)=16.087 E(NCS )=0.000 E(NOE )=38.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.021 E(kin)=50.136 temperature=3.419 | | Etotal =52.692 grad(E)=0.242 E(BOND)=36.293 E(ANGL)=36.599 | | E(DIHE)=6.894 E(IMPR)=11.287 E(VDW )=47.611 E(ELEC)=47.581 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=9.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1425.413 E(kin)=7343.857 temperature=500.758 | | Etotal =-8769.270 grad(E)=35.082 E(BOND)=2292.259 E(ANGL)=2062.619 | | E(DIHE)=1567.059 E(IMPR)=236.563 E(VDW )=467.589 E(ELEC)=-15448.980 | | E(HARM)=0.000 E(CDIH)=16.418 E(NCS )=0.000 E(NOE )=37.203 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=553.554 E(kin)=53.297 temperature=3.634 | | Etotal =544.026 grad(E)=0.651 E(BOND)=87.647 E(ANGL)=52.287 | | E(DIHE)=92.760 E(IMPR)=13.908 E(VDW )=113.773 E(ELEC)=336.856 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=8.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1818.418 E(kin)=7296.216 temperature=497.510 | | Etotal =-9114.634 grad(E)=34.654 E(BOND)=2258.440 E(ANGL)=2079.382 | | E(DIHE)=1508.024 E(IMPR)=240.062 E(VDW )=277.595 E(ELEC)=-15522.948 | | E(HARM)=0.000 E(CDIH)=15.559 E(NCS )=0.000 E(NOE )=29.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1905.801 E(kin)=7325.096 temperature=499.479 | | Etotal =-9230.896 grad(E)=34.616 E(BOND)=2213.953 E(ANGL)=2035.778 | | E(DIHE)=1506.299 E(IMPR)=236.803 E(VDW )=266.023 E(ELEC)=-15541.829 | | E(HARM)=0.000 E(CDIH)=19.404 E(NCS )=0.000 E(NOE )=32.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.464 E(kin)=60.738 temperature=4.142 | | Etotal =86.111 grad(E)=0.210 E(BOND)=42.748 E(ANGL)=36.912 | | E(DIHE)=4.471 E(IMPR)=4.679 E(VDW )=37.475 E(ELEC)=41.995 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=7.879 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1445.429 E(kin)=7343.075 temperature=500.705 | | Etotal =-8788.504 grad(E)=35.063 E(BOND)=2288.996 E(ANGL)=2061.501 | | E(DIHE)=1564.527 E(IMPR)=236.573 E(VDW )=459.191 E(ELEC)=-15452.849 | | E(HARM)=0.000 E(CDIH)=16.543 E(NCS )=0.000 E(NOE )=37.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=550.474 E(kin)=53.759 temperature=3.666 | | Etotal =540.787 grad(E)=0.646 E(BOND)=87.652 E(ANGL)=52.015 | | E(DIHE)=91.619 E(IMPR)=13.648 E(VDW )=118.684 E(ELEC)=330.396 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=8.324 | | 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 585549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1922.628 E(kin)=7375.564 temperature=502.920 | | Etotal =-9298.191 grad(E)=34.440 E(BOND)=2191.511 E(ANGL)=2025.754 | | E(DIHE)=1508.979 E(IMPR)=245.968 E(VDW )=345.604 E(ELEC)=-15674.416 | | E(HARM)=0.000 E(CDIH)=23.714 E(NCS )=0.000 E(NOE )=34.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1864.975 E(kin)=7347.099 temperature=500.979 | | Etotal =-9212.074 grad(E)=34.669 E(BOND)=2233.578 E(ANGL)=2069.531 | | E(DIHE)=1489.505 E(IMPR)=241.893 E(VDW )=280.478 E(ELEC)=-15574.978 | | E(HARM)=0.000 E(CDIH)=19.305 E(NCS )=0.000 E(NOE )=28.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.417 E(kin)=48.762 temperature=3.325 | | Etotal =55.454 grad(E)=0.262 E(BOND)=49.467 E(ANGL)=36.733 | | E(DIHE)=9.745 E(IMPR)=5.769 E(VDW )=38.604 E(ELEC)=54.557 | | E(HARM)=0.000 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=3.625 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1462.211 E(kin)=7343.236 temperature=500.716 | | Etotal =-8805.447 grad(E)=35.047 E(BOND)=2286.779 E(ANGL)=2061.822 | | E(DIHE)=1561.527 E(IMPR)=236.785 E(VDW )=452.042 E(ELEC)=-15457.734 | | E(HARM)=0.000 E(CDIH)=16.653 E(NCS )=0.000 E(NOE )=36.678 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=545.621 E(kin)=53.574 temperature=3.653 | | Etotal =536.437 grad(E)=0.639 E(BOND)=87.128 E(ANGL)=51.515 | | E(DIHE)=90.985 E(IMPR)=13.463 E(VDW )=121.690 E(ELEC)=324.787 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=8.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1842.323 E(kin)=7184.360 temperature=489.883 | | Etotal =-9026.682 grad(E)=34.994 E(BOND)=2298.264 E(ANGL)=2041.214 | | E(DIHE)=1498.498 E(IMPR)=230.495 E(VDW )=265.012 E(ELEC)=-15412.750 | | E(HARM)=0.000 E(CDIH)=17.967 E(NCS )=0.000 E(NOE )=34.618 | | 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)=-1879.989 E(kin)=7319.788 temperature=499.117 | | Etotal =-9199.777 grad(E)=34.631 E(BOND)=2228.650 E(ANGL)=2032.013 | | E(DIHE)=1499.173 E(IMPR)=237.953 E(VDW )=295.553 E(ELEC)=-15542.917 | | E(HARM)=0.000 E(CDIH)=14.922 E(NCS )=0.000 E(NOE )=34.878 | | 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)=26.749 E(kin)=45.113 temperature=3.076 | | Etotal =51.771 grad(E)=0.220 E(BOND)=38.112 E(ANGL)=33.898 | | E(DIHE)=5.629 E(IMPR)=12.597 E(VDW )=44.517 E(ELEC)=72.843 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=2.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1478.279 E(kin)=7342.334 temperature=500.655 | | Etotal =-8820.614 grad(E)=35.031 E(BOND)=2284.543 E(ANGL)=2060.676 | | E(DIHE)=1559.128 E(IMPR)=236.830 E(VDW )=446.023 E(ELEC)=-15461.010 | | E(HARM)=0.000 E(CDIH)=16.587 E(NCS )=0.000 E(NOE )=36.609 | | 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 1300 steps ----------------------- | E(kin)+E(total)=541.049 E(kin)=53.464 temperature=3.646 | | Etotal =531.555 grad(E)=0.633 E(BOND)=86.488 E(ANGL)=51.271 | | E(DIHE)=90.027 E(IMPR)=13.432 E(VDW )=123.373 E(ELEC)=319.221 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=8.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1815.026 E(kin)=7347.685 temperature=501.019 | | Etotal =-9162.711 grad(E)=34.620 E(BOND)=2239.179 E(ANGL)=1962.002 | | E(DIHE)=1535.205 E(IMPR)=222.858 E(VDW )=268.545 E(ELEC)=-15446.603 | | E(HARM)=0.000 E(CDIH)=21.097 E(NCS )=0.000 E(NOE )=35.005 | | 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)=-1774.777 E(kin)=7333.759 temperature=500.070 | | Etotal =-9108.536 grad(E)=34.610 E(BOND)=2222.172 E(ANGL)=2046.841 | | E(DIHE)=1511.786 E(IMPR)=222.962 E(VDW )=267.279 E(ELEC)=-15425.409 | | E(HARM)=0.000 E(CDIH)=12.789 E(NCS )=0.000 E(NOE )=33.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.168 E(kin)=44.507 temperature=3.035 | | Etotal =45.328 grad(E)=0.214 E(BOND)=41.793 E(ANGL)=32.301 | | E(DIHE)=12.404 E(IMPR)=9.558 E(VDW )=33.179 E(ELEC)=46.924 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=7.117 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1489.261 E(kin)=7342.017 temperature=500.633 | | Etotal =-8831.278 grad(E)=35.015 E(BOND)=2282.233 E(ANGL)=2060.163 | | E(DIHE)=1557.375 E(IMPR)=236.317 E(VDW )=439.403 E(ELEC)=-15459.692 | | E(HARM)=0.000 E(CDIH)=16.446 E(NCS )=0.000 E(NOE )=36.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=533.894 E(kin)=53.184 temperature=3.626 | | Etotal =524.517 grad(E)=0.628 E(BOND)=86.061 E(ANGL)=50.763 | | E(DIHE)=88.828 E(IMPR)=13.564 E(VDW )=125.846 E(ELEC)=313.456 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=8.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1630.760 E(kin)=7289.546 temperature=497.055 | | Etotal =-8920.306 grad(E)=35.081 E(BOND)=2332.012 E(ANGL)=2033.945 | | E(DIHE)=1528.774 E(IMPR)=226.812 E(VDW )=249.778 E(ELEC)=-15343.821 | | E(HARM)=0.000 E(CDIH)=14.754 E(NCS )=0.000 E(NOE )=37.441 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1733.518 E(kin)=7308.149 temperature=498.324 | | Etotal =-9041.667 grad(E)=34.762 E(BOND)=2232.422 E(ANGL)=2036.303 | | E(DIHE)=1526.222 E(IMPR)=228.199 E(VDW )=233.471 E(ELEC)=-15350.996 | | E(HARM)=0.000 E(CDIH)=16.139 E(NCS )=0.000 E(NOE )=36.574 | | 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)=42.060 E(kin)=35.356 temperature=2.411 | | Etotal =54.666 grad(E)=0.134 E(BOND)=40.696 E(ANGL)=32.890 | | E(DIHE)=6.869 E(IMPR)=9.347 E(VDW )=21.670 E(ELEC)=39.155 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=9.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1497.984 E(kin)=7340.807 temperature=500.550 | | Etotal =-8838.791 grad(E)=35.006 E(BOND)=2280.454 E(ANGL)=2059.311 | | E(DIHE)=1556.262 E(IMPR)=236.027 E(VDW )=432.048 E(ELEC)=-15455.810 | | E(HARM)=0.000 E(CDIH)=16.435 E(NCS )=0.000 E(NOE )=36.480 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=526.290 E(kin)=53.025 temperature=3.616 | | Etotal =516.647 grad(E)=0.619 E(BOND)=85.362 E(ANGL)=50.429 | | E(DIHE)=87.428 E(IMPR)=13.521 E(VDW )=129.418 E(ELEC)=308.557 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=8.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1826.994 E(kin)=7286.810 temperature=496.869 | | Etotal =-9113.804 grad(E)=34.755 E(BOND)=2264.621 E(ANGL)=2019.962 | | E(DIHE)=1520.640 E(IMPR)=227.754 E(VDW )=124.059 E(ELEC)=-15321.951 | | E(HARM)=0.000 E(CDIH)=9.889 E(NCS )=0.000 E(NOE )=41.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1707.094 E(kin)=7357.128 temperature=501.663 | | Etotal =-9064.221 grad(E)=34.796 E(BOND)=2242.393 E(ANGL)=2052.839 | | E(DIHE)=1511.130 E(IMPR)=228.898 E(VDW )=197.709 E(ELEC)=-15345.484 | | E(HARM)=0.000 E(CDIH)=13.704 E(NCS )=0.000 E(NOE )=34.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.335 E(kin)=36.134 temperature=2.464 | | Etotal =90.475 grad(E)=0.166 E(BOND)=42.384 E(ANGL)=37.051 | | E(DIHE)=16.792 E(IMPR)=6.060 E(VDW )=45.486 E(ELEC)=34.236 | | E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=4.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1505.195 E(kin)=7341.370 temperature=500.589 | | Etotal =-8846.565 grad(E)=34.999 E(BOND)=2279.142 E(ANGL)=2059.088 | | E(DIHE)=1554.706 E(IMPR)=235.781 E(VDW )=423.968 E(ELEC)=-15452.005 | | E(HARM)=0.000 E(CDIH)=16.341 E(NCS )=0.000 E(NOE )=36.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=518.762 E(kin)=52.617 temperature=3.588 | | Etotal =509.602 grad(E)=0.610 E(BOND)=84.531 E(ANGL)=50.041 | | E(DIHE)=86.358 E(IMPR)=13.396 E(VDW )=134.429 E(ELEC)=303.924 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=8.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1813.798 E(kin)=7343.415 temperature=500.728 | | Etotal =-9157.213 grad(E)=34.685 E(BOND)=2227.988 E(ANGL)=2062.475 | | E(DIHE)=1469.660 E(IMPR)=218.919 E(VDW )=131.034 E(ELEC)=-15325.047 | | E(HARM)=0.000 E(CDIH)=13.056 E(NCS )=0.000 E(NOE )=44.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1772.895 E(kin)=7331.919 temperature=499.944 | | Etotal =-9104.814 grad(E)=34.739 E(BOND)=2229.682 E(ANGL)=2047.234 | | E(DIHE)=1492.856 E(IMPR)=232.457 E(VDW )=125.329 E(ELEC)=-15278.891 | | E(HARM)=0.000 E(CDIH)=16.228 E(NCS )=0.000 E(NOE )=30.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.486 E(kin)=56.040 temperature=3.821 | | Etotal =65.417 grad(E)=0.213 E(BOND)=37.417 E(ANGL)=31.561 | | E(DIHE)=18.116 E(IMPR)=10.827 E(VDW )=9.794 E(ELEC)=40.091 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=7.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1514.118 E(kin)=7341.055 temperature=500.567 | | Etotal =-8855.173 grad(E)=34.990 E(BOND)=2277.493 E(ANGL)=2058.693 | | E(DIHE)=1552.644 E(IMPR)=235.670 E(VDW )=414.013 E(ELEC)=-15446.235 | | E(HARM)=0.000 E(CDIH)=16.337 E(NCS )=0.000 E(NOE )=36.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=512.365 E(kin)=52.762 temperature=3.598 | | Etotal =503.318 grad(E)=0.603 E(BOND)=83.862 E(ANGL)=49.582 | | E(DIHE)=85.693 E(IMPR)=13.332 E(VDW )=142.638 E(ELEC)=300.516 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=8.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1752.348 E(kin)=7420.654 temperature=505.995 | | Etotal =-9173.002 grad(E)=34.394 E(BOND)=2203.481 E(ANGL)=2075.714 | | E(DIHE)=1489.943 E(IMPR)=215.663 E(VDW )=318.933 E(ELEC)=-15520.894 | | E(HARM)=0.000 E(CDIH)=10.370 E(NCS )=0.000 E(NOE )=33.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1790.809 E(kin)=7327.154 temperature=499.619 | | Etotal =-9117.963 grad(E)=34.719 E(BOND)=2235.302 E(ANGL)=2095.110 | | E(DIHE)=1477.859 E(IMPR)=227.620 E(VDW )=232.978 E(ELEC)=-15436.304 | | E(HARM)=0.000 E(CDIH)=17.531 E(NCS )=0.000 E(NOE )=31.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.095 E(kin)=39.994 temperature=2.727 | | Etotal =57.761 grad(E)=0.186 E(BOND)=39.314 E(ANGL)=57.175 | | E(DIHE)=8.674 E(IMPR)=6.815 E(VDW )=48.760 E(ELEC)=78.648 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=5.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1523.044 E(kin)=7340.607 temperature=500.537 | | Etotal =-8863.650 grad(E)=34.982 E(BOND)=2276.132 E(ANGL)=2059.867 | | E(DIHE)=1550.232 E(IMPR)=235.411 E(VDW )=408.173 E(ELEC)=-15445.914 | | E(HARM)=0.000 E(CDIH)=16.376 E(NCS )=0.000 E(NOE )=36.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=506.464 E(kin)=52.456 temperature=3.577 | | Etotal =497.414 grad(E)=0.596 E(BOND)=83.135 E(ANGL)=50.259 | | E(DIHE)=85.343 E(IMPR)=13.249 E(VDW )=144.184 E(ELEC)=295.972 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=8.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1783.739 E(kin)=7363.215 temperature=502.078 | | Etotal =-9146.954 grad(E)=34.306 E(BOND)=2145.985 E(ANGL)=2067.078 | | E(DIHE)=1502.881 E(IMPR)=243.939 E(VDW )=367.666 E(ELEC)=-15542.919 | | E(HARM)=0.000 E(CDIH)=27.878 E(NCS )=0.000 E(NOE )=40.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1773.459 E(kin)=7333.662 temperature=500.063 | | Etotal =-9107.121 grad(E)=34.801 E(BOND)=2237.725 E(ANGL)=2061.851 | | E(DIHE)=1507.734 E(IMPR)=230.161 E(VDW )=340.813 E(ELEC)=-15537.293 | | E(HARM)=0.000 E(CDIH)=17.444 E(NCS )=0.000 E(NOE )=34.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.469 E(kin)=47.117 temperature=3.213 | | Etotal =54.327 grad(E)=0.326 E(BOND)=43.378 E(ANGL)=37.195 | | E(DIHE)=6.992 E(IMPR)=8.993 E(VDW )=13.259 E(ELEC)=26.488 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=4.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1530.869 E(kin)=7340.390 temperature=500.522 | | Etotal =-8871.259 grad(E)=34.976 E(BOND)=2274.932 E(ANGL)=2059.929 | | E(DIHE)=1548.904 E(IMPR)=235.246 E(VDW )=406.068 E(ELEC)=-15448.770 | | E(HARM)=0.000 E(CDIH)=16.409 E(NCS )=0.000 E(NOE )=36.022 | | 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 1600 steps ----------------------- | E(kin)+E(total)=500.417 E(kin)=52.312 temperature=3.567 | | Etotal =491.503 grad(E)=0.590 E(BOND)=82.455 E(ANGL)=49.903 | | E(DIHE)=84.333 E(IMPR)=13.168 E(VDW )=142.416 E(ELEC)=291.782 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=8.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1808.949 E(kin)=7339.574 temperature=500.466 | | Etotal =-9148.523 grad(E)=34.788 E(BOND)=2218.046 E(ANGL)=2095.726 | | E(DIHE)=1478.858 E(IMPR)=214.366 E(VDW )=196.860 E(ELEC)=-15402.587 | | E(HARM)=0.000 E(CDIH)=13.941 E(NCS )=0.000 E(NOE )=36.266 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1813.506 E(kin)=7337.441 temperature=500.321 | | Etotal =-9150.947 grad(E)=34.738 E(BOND)=2237.066 E(ANGL)=2071.934 | | E(DIHE)=1486.156 E(IMPR)=226.175 E(VDW )=224.880 E(ELEC)=-15449.782 | | E(HARM)=0.000 E(CDIH)=17.098 E(NCS )=0.000 E(NOE )=35.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.701 E(kin)=53.701 temperature=3.662 | | Etotal =60.199 grad(E)=0.417 E(BOND)=40.212 E(ANGL)=40.861 | | E(DIHE)=7.571 E(IMPR)=11.793 E(VDW )=57.460 E(ELEC)=80.443 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=6.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1539.434 E(kin)=7340.300 temperature=500.516 | | Etotal =-8879.734 grad(E)=34.969 E(BOND)=2273.785 E(ANGL)=2060.293 | | E(DIHE)=1547.002 E(IMPR)=234.972 E(VDW )=400.578 E(ELEC)=-15448.801 | | E(HARM)=0.000 E(CDIH)=16.430 E(NCS )=0.000 E(NOE )=36.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=495.183 E(kin)=52.357 temperature=3.570 | | Etotal =486.481 grad(E)=0.587 E(BOND)=81.756 E(ANGL)=49.696 | | E(DIHE)=83.749 E(IMPR)=13.221 E(VDW )=143.988 E(ELEC)=287.668 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=8.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1850.871 E(kin)=7245.204 temperature=494.032 | | Etotal =-9096.076 grad(E)=34.976 E(BOND)=2219.641 E(ANGL)=2087.953 | | E(DIHE)=1500.247 E(IMPR)=223.835 E(VDW )=306.500 E(ELEC)=-15480.144 | | E(HARM)=0.000 E(CDIH)=19.198 E(NCS )=0.000 E(NOE )=26.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1827.844 E(kin)=7336.668 temperature=500.268 | | Etotal =-9164.512 grad(E)=34.627 E(BOND)=2225.582 E(ANGL)=2059.244 | | E(DIHE)=1493.814 E(IMPR)=218.476 E(VDW )=236.764 E(ELEC)=-15446.627 | | E(HARM)=0.000 E(CDIH)=16.965 E(NCS )=0.000 E(NOE )=31.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.845 E(kin)=57.497 temperature=3.921 | | Etotal =62.927 grad(E)=0.473 E(BOND)=27.962 E(ANGL)=48.274 | | E(DIHE)=6.031 E(IMPR)=7.024 E(VDW )=59.655 E(ELEC)=59.992 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=8.928 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1547.917 E(kin)=7340.193 temperature=500.509 | | Etotal =-8888.110 grad(E)=34.959 E(BOND)=2272.367 E(ANGL)=2060.262 | | E(DIHE)=1545.438 E(IMPR)=234.486 E(VDW )=395.760 E(ELEC)=-15448.737 | | E(HARM)=0.000 E(CDIH)=16.446 E(NCS )=0.000 E(NOE )=35.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=490.296 E(kin)=52.519 temperature=3.581 | | Etotal =481.803 grad(E)=0.587 E(BOND)=81.097 E(ANGL)=49.655 | | E(DIHE)=83.003 E(IMPR)=13.374 E(VDW )=144.891 E(ELEC)=283.593 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=8.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1784.298 E(kin)=7304.470 temperature=498.073 | | Etotal =-9088.768 grad(E)=35.172 E(BOND)=2234.987 E(ANGL)=2117.467 | | E(DIHE)=1507.875 E(IMPR)=219.646 E(VDW )=193.971 E(ELEC)=-15424.424 | | E(HARM)=0.000 E(CDIH)=20.753 E(NCS )=0.000 E(NOE )=40.956 | | 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)=-1745.736 E(kin)=7327.187 temperature=499.622 | | Etotal =-9072.922 grad(E)=34.722 E(BOND)=2233.879 E(ANGL)=2086.946 | | E(DIHE)=1506.604 E(IMPR)=211.130 E(VDW )=274.087 E(ELEC)=-15436.115 | | E(HARM)=0.000 E(CDIH)=14.188 E(NCS )=0.000 E(NOE )=36.358 | | 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)=47.366 E(kin)=54.613 temperature=3.724 | | Etotal =63.285 grad(E)=0.364 E(BOND)=30.658 E(ANGL)=34.073 | | E(DIHE)=9.268 E(IMPR)=5.830 E(VDW )=35.135 E(ELEC)=28.443 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=6.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1553.569 E(kin)=7339.822 temperature=500.483 | | Etotal =-8893.390 grad(E)=34.952 E(BOND)=2271.267 E(ANGL)=2061.025 | | E(DIHE)=1544.329 E(IMPR)=233.819 E(VDW )=392.283 E(ELEC)=-15448.376 | | E(HARM)=0.000 E(CDIH)=16.381 E(NCS )=0.000 E(NOE )=35.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=484.430 E(kin)=52.624 temperature=3.588 | | Etotal =475.988 grad(E)=0.583 E(BOND)=80.354 E(ANGL)=49.479 | | E(DIHE)=82.079 E(IMPR)=13.779 E(VDW )=144.360 E(ELEC)=279.562 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=8.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1907.237 E(kin)=7355.808 temperature=501.573 | | Etotal =-9263.045 grad(E)=34.830 E(BOND)=2192.890 E(ANGL)=2095.122 | | E(DIHE)=1476.136 E(IMPR)=234.651 E(VDW )=306.822 E(ELEC)=-15607.324 | | E(HARM)=0.000 E(CDIH)=12.455 E(NCS )=0.000 E(NOE )=26.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1876.274 E(kin)=7348.468 temperature=501.073 | | Etotal =-9224.742 grad(E)=34.608 E(BOND)=2226.241 E(ANGL)=2077.650 | | E(DIHE)=1481.613 E(IMPR)=229.113 E(VDW )=282.068 E(ELEC)=-15565.572 | | E(HARM)=0.000 E(CDIH)=13.846 E(NCS )=0.000 E(NOE )=30.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.061 E(kin)=46.535 temperature=3.173 | | Etotal =54.493 grad(E)=0.319 E(BOND)=31.247 E(ANGL)=53.987 | | E(DIHE)=15.216 E(IMPR)=9.659 E(VDW )=43.907 E(ELEC)=69.332 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=5.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1562.533 E(kin)=7340.062 temperature=500.500 | | Etotal =-8902.595 grad(E)=34.942 E(BOND)=2270.016 E(ANGL)=2061.487 | | E(DIHE)=1542.586 E(IMPR)=233.688 E(VDW )=389.222 E(ELEC)=-15451.632 | | E(HARM)=0.000 E(CDIH)=16.311 E(NCS )=0.000 E(NOE )=35.727 | | 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 1800 steps ----------------------- | E(kin)+E(total)=480.640 E(kin)=52.484 temperature=3.579 | | Etotal =472.566 grad(E)=0.580 E(BOND)=79.745 E(ANGL)=49.685 | | E(DIHE)=81.624 E(IMPR)=13.703 E(VDW )=143.675 E(ELEC)=276.565 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=8.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1836.203 E(kin)=7313.004 temperature=498.655 | | Etotal =-9149.207 grad(E)=34.832 E(BOND)=2219.268 E(ANGL)=2145.676 | | E(DIHE)=1463.276 E(IMPR)=241.653 E(VDW )=193.611 E(ELEC)=-15461.964 | | E(HARM)=0.000 E(CDIH)=10.868 E(NCS )=0.000 E(NOE )=38.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1873.744 E(kin)=7323.166 temperature=499.348 | | Etotal =-9196.909 grad(E)=34.603 E(BOND)=2225.833 E(ANGL)=2071.707 | | E(DIHE)=1471.906 E(IMPR)=224.508 E(VDW )=245.474 E(ELEC)=-15486.040 | | E(HARM)=0.000 E(CDIH)=17.813 E(NCS )=0.000 E(NOE )=31.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.624 E(kin)=36.195 temperature=2.468 | | Etotal =41.175 grad(E)=0.254 E(BOND)=33.042 E(ANGL)=37.012 | | E(DIHE)=7.092 E(IMPR)=9.968 E(VDW )=66.295 E(ELEC)=94.281 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=5.610 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1570.944 E(kin)=7339.605 temperature=500.468 | | Etotal =-8910.549 grad(E)=34.933 E(BOND)=2268.822 E(ANGL)=2061.763 | | E(DIHE)=1540.676 E(IMPR)=233.440 E(VDW )=385.337 E(ELEC)=-15452.562 | | E(HARM)=0.000 E(CDIH)=16.351 E(NCS )=0.000 E(NOE )=35.623 | | E(COUP)=0.000 E(CARB)=0.000 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)=476.796 E(kin)=52.183 temperature=3.558 | | Etotal =468.622 grad(E)=0.577 E(BOND)=79.173 E(ANGL)=49.413 | | E(DIHE)=81.333 E(IMPR)=13.697 E(VDW )=144.037 E(ELEC)=273.299 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=8.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1805.297 E(kin)=7313.898 temperature=498.716 | | Etotal =-9119.194 grad(E)=34.779 E(BOND)=2261.339 E(ANGL)=2070.915 | | E(DIHE)=1480.762 E(IMPR)=222.463 E(VDW )=318.127 E(ELEC)=-15528.392 | | E(HARM)=0.000 E(CDIH)=14.511 E(NCS )=0.000 E(NOE )=41.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1859.155 E(kin)=7327.584 temperature=499.649 | | Etotal =-9186.739 grad(E)=34.704 E(BOND)=2237.284 E(ANGL)=2092.708 | | E(DIHE)=1476.419 E(IMPR)=220.661 E(VDW )=283.413 E(ELEC)=-15539.896 | | E(HARM)=0.000 E(CDIH)=13.391 E(NCS )=0.000 E(NOE )=29.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.128 E(kin)=46.996 temperature=3.205 | | Etotal =61.650 grad(E)=0.201 E(BOND)=39.713 E(ANGL)=29.612 | | E(DIHE)=5.301 E(IMPR)=7.987 E(VDW )=38.042 E(ELEC)=35.784 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=5.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1578.528 E(kin)=7339.289 temperature=500.447 | | Etotal =-8917.817 grad(E)=34.927 E(BOND)=2267.992 E(ANGL)=2062.577 | | E(DIHE)=1538.985 E(IMPR)=233.104 E(VDW )=382.655 E(ELEC)=-15454.860 | | E(HARM)=0.000 E(CDIH)=16.273 E(NCS )=0.000 E(NOE )=35.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=472.784 E(kin)=52.088 temperature=3.552 | | Etotal =464.631 grad(E)=0.571 E(BOND)=78.551 E(ANGL)=49.244 | | E(DIHE)=80.917 E(IMPR)=13.731 E(VDW )=143.196 E(ELEC)=270.103 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=8.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1749.139 E(kin)=7368.925 temperature=502.468 | | Etotal =-9118.064 grad(E)=34.530 E(BOND)=2263.343 E(ANGL)=2009.173 | | E(DIHE)=1462.620 E(IMPR)=237.673 E(VDW )=242.632 E(ELEC)=-15383.906 | | E(HARM)=0.000 E(CDIH)=9.008 E(NCS )=0.000 E(NOE )=41.394 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1792.938 E(kin)=7326.552 temperature=499.578 | | Etotal =-9119.490 grad(E)=34.856 E(BOND)=2247.367 E(ANGL)=2039.234 | | E(DIHE)=1483.267 E(IMPR)=223.272 E(VDW )=274.369 E(ELEC)=-15436.145 | | E(HARM)=0.000 E(CDIH)=14.861 E(NCS )=0.000 E(NOE )=34.287 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.055 E(kin)=40.482 temperature=2.760 | | Etotal =46.280 grad(E)=0.250 E(BOND)=32.528 E(ANGL)=31.014 | | E(DIHE)=8.483 E(IMPR)=7.359 E(VDW )=39.202 E(ELEC)=69.920 | | E(HARM)=0.000 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=5.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1584.026 E(kin)=7338.962 temperature=500.425 | | Etotal =-8922.988 grad(E)=34.925 E(BOND)=2267.464 E(ANGL)=2061.979 | | E(DIHE)=1537.556 E(IMPR)=232.852 E(VDW )=379.878 E(ELEC)=-15454.380 | | E(HARM)=0.000 E(CDIH)=16.237 E(NCS )=0.000 E(NOE )=35.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=467.926 E(kin)=51.862 temperature=3.536 | | Etotal =459.802 grad(E)=0.565 E(BOND)=77.781 E(ANGL)=49.001 | | E(DIHE)=80.368 E(IMPR)=13.693 E(VDW )=142.519 E(ELEC)=266.869 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=7.981 | | 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 584895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1892.868 E(kin)=7327.649 temperature=499.653 | | Etotal =-9220.516 grad(E)=34.489 E(BOND)=2205.759 E(ANGL)=2080.045 | | E(DIHE)=1450.974 E(IMPR)=230.119 E(VDW )=211.454 E(ELEC)=-15436.255 | | E(HARM)=0.000 E(CDIH)=12.025 E(NCS )=0.000 E(NOE )=25.362 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1790.329 E(kin)=7350.310 temperature=501.198 | | Etotal =-9140.638 grad(E)=34.894 E(BOND)=2240.600 E(ANGL)=2065.642 | | E(DIHE)=1461.726 E(IMPR)=230.367 E(VDW )=282.054 E(ELEC)=-15469.657 | | E(HARM)=0.000 E(CDIH)=11.530 E(NCS )=0.000 E(NOE )=37.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.378 E(kin)=45.786 temperature=3.122 | | Etotal =84.348 grad(E)=0.286 E(BOND)=43.931 E(ANGL)=25.811 | | E(DIHE)=8.199 E(IMPR)=8.476 E(VDW )=58.680 E(ELEC)=45.122 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=6.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1589.183 E(kin)=7339.246 temperature=500.444 | | Etotal =-8928.429 grad(E)=34.925 E(BOND)=2266.792 E(ANGL)=2062.070 | | E(DIHE)=1535.661 E(IMPR)=232.790 E(VDW )=377.432 E(ELEC)=-15454.762 | | E(HARM)=0.000 E(CDIH)=16.120 E(NCS )=0.000 E(NOE )=35.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=463.284 E(kin)=51.749 temperature=3.529 | | Etotal =455.483 grad(E)=0.560 E(BOND)=77.230 E(ANGL)=48.559 | | E(DIHE)=80.246 E(IMPR)=13.593 E(VDW )=141.856 E(ELEC)=263.620 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=7.955 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4920 SELRPN: 0 atoms have been selected out of 4920 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 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: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 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: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 95 atoms have been selected out of 4920 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : -0.01781 0.03222 -0.04238 ang. mom. [amu A/ps] : 50989.19385-233862.10118 111466.82262 kin. ener. [Kcal/mol] : 0.92634 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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 12640 exclusions, 4287 interactions(1-4) and 8353 GB exclusions NBONDS: found 584510 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)=-658.781 E(kin)=7482.799 temperature=510.233 | | Etotal =-8141.580 grad(E)=33.998 E(BOND)=2165.508 E(ANGL)=2139.868 | | E(DIHE)=2418.290 E(IMPR)=322.167 E(VDW )=211.454 E(ELEC)=-15436.255 | | E(HARM)=0.000 E(CDIH)=12.025 E(NCS )=0.000 E(NOE )=25.362 | | 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 584589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-853.990 E(kin)=7382.956 temperature=503.424 | | Etotal =-8236.946 grad(E)=34.614 E(BOND)=2345.289 E(ANGL)=1988.676 | | E(DIHE)=2331.133 E(IMPR)=271.828 E(VDW )=320.744 E(ELEC)=-15542.045 | | E(HARM)=0.000 E(CDIH)=6.579 E(NCS )=0.000 E(NOE )=40.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-779.424 E(kin)=7356.876 temperature=501.646 | | Etotal =-8136.300 grad(E)=35.052 E(BOND)=2276.054 E(ANGL)=2123.917 | | E(DIHE)=2327.956 E(IMPR)=290.776 E(VDW )=277.516 E(ELEC)=-15483.083 | | E(HARM)=0.000 E(CDIH)=13.989 E(NCS )=0.000 E(NOE )=36.574 | | 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)=61.734 E(kin)=54.363 temperature=3.707 | | Etotal =73.935 grad(E)=0.414 E(BOND)=47.400 E(ANGL)=46.319 | | E(DIHE)=29.186 E(IMPR)=14.676 E(VDW )=42.679 E(ELEC)=25.372 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=8.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-819.806 E(kin)=7399.331 temperature=504.541 | | Etotal =-8219.136 grad(E)=34.682 E(BOND)=2263.917 E(ANGL)=2041.211 | | E(DIHE)=2323.986 E(IMPR)=259.759 E(VDW )=193.312 E(ELEC)=-15347.858 | | E(HARM)=0.000 E(CDIH)=12.636 E(NCS )=0.000 E(NOE )=33.901 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-797.673 E(kin)=7329.410 temperature=499.773 | | Etotal =-8127.083 grad(E)=34.968 E(BOND)=2265.114 E(ANGL)=2069.920 | | E(DIHE)=2342.178 E(IMPR)=263.725 E(VDW )=258.605 E(ELEC)=-15377.722 | | E(HARM)=0.000 E(CDIH)=16.525 E(NCS )=0.000 E(NOE )=34.572 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.125 E(kin)=55.050 temperature=3.754 | | Etotal =65.147 grad(E)=0.372 E(BOND)=54.195 E(ANGL)=47.191 | | E(DIHE)=7.781 E(IMPR)=5.826 E(VDW )=49.994 E(ELEC)=83.505 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=4.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-788.549 E(kin)=7343.143 temperature=500.710 | | Etotal =-8131.692 grad(E)=35.010 E(BOND)=2270.584 E(ANGL)=2096.918 | | E(DIHE)=2335.067 E(IMPR)=277.251 E(VDW )=268.061 E(ELEC)=-15430.403 | | E(HARM)=0.000 E(CDIH)=15.257 E(NCS )=0.000 E(NOE )=35.573 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=53.629 E(kin)=56.405 temperature=3.846 | | Etotal =69.832 grad(E)=0.396 E(BOND)=51.204 E(ANGL)=53.992 | | E(DIHE)=22.511 E(IMPR)=17.538 E(VDW )=47.433 E(ELEC)=81.140 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=6.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-795.805 E(kin)=7325.489 temperature=499.506 | | Etotal =-8121.295 grad(E)=34.992 E(BOND)=2281.507 E(ANGL)=2099.334 | | E(DIHE)=2286.206 E(IMPR)=283.116 E(VDW )=299.721 E(ELEC)=-15421.699 | | E(HARM)=0.000 E(CDIH)=19.130 E(NCS )=0.000 E(NOE )=31.390 | | 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)=-814.254 E(kin)=7328.900 temperature=499.739 | | Etotal =-8143.155 grad(E)=34.916 E(BOND)=2258.227 E(ANGL)=2102.797 | | E(DIHE)=2303.479 E(IMPR)=274.056 E(VDW )=231.615 E(ELEC)=-15357.091 | | E(HARM)=0.000 E(CDIH)=12.313 E(NCS )=0.000 E(NOE )=31.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.942 E(kin)=43.429 temperature=2.961 | | Etotal =43.304 grad(E)=0.231 E(BOND)=33.489 E(ANGL)=37.759 | | E(DIHE)=9.395 E(IMPR)=6.823 E(VDW )=20.243 E(ELEC)=35.067 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=5.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-797.117 E(kin)=7338.396 temperature=500.386 | | Etotal =-8135.513 grad(E)=34.979 E(BOND)=2266.465 E(ANGL)=2098.878 | | E(DIHE)=2324.538 E(IMPR)=276.186 E(VDW )=255.912 E(ELEC)=-15405.965 | | E(HARM)=0.000 E(CDIH)=14.276 E(NCS )=0.000 E(NOE )=34.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=46.245 E(kin)=52.866 temperature=3.605 | | Etotal =62.492 grad(E)=0.352 E(BOND)=46.429 E(ANGL)=49.258 | | E(DIHE)=24.269 E(IMPR)=14.928 E(VDW )=43.951 E(ELEC)=77.417 | | E(HARM)=0.000 E(CDIH)=4.566 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 586199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-965.871 E(kin)=7301.672 temperature=497.882 | | Etotal =-8267.543 grad(E)=34.833 E(BOND)=2255.970 E(ANGL)=2043.672 | | E(DIHE)=2321.213 E(IMPR)=270.864 E(VDW )=338.406 E(ELEC)=-15550.260 | | E(HARM)=0.000 E(CDIH)=14.805 E(NCS )=0.000 E(NOE )=37.786 | | 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)=-931.955 E(kin)=7352.992 temperature=501.381 | | Etotal =-8284.947 grad(E)=34.848 E(BOND)=2261.717 E(ANGL)=2038.669 | | E(DIHE)=2303.403 E(IMPR)=267.041 E(VDW )=307.613 E(ELEC)=-15512.889 | | E(HARM)=0.000 E(CDIH)=15.125 E(NCS )=0.000 E(NOE )=34.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.215 E(kin)=44.191 temperature=3.013 | | Etotal =70.584 grad(E)=0.185 E(BOND)=36.969 E(ANGL)=33.923 | | E(DIHE)=11.962 E(IMPR)=5.066 E(VDW )=24.006 E(ELEC)=45.233 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=3.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-830.827 E(kin)=7342.045 temperature=500.635 | | Etotal =-8172.871 grad(E)=34.946 E(BOND)=2265.278 E(ANGL)=2083.825 | | E(DIHE)=2319.254 E(IMPR)=273.900 E(VDW )=268.837 E(ELEC)=-15432.696 | | E(HARM)=0.000 E(CDIH)=14.488 E(NCS )=0.000 E(NOE )=34.243 | | 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 200 steps ----------------------- | E(kin)+E(total)=80.406 E(kin)=51.227 temperature=3.493 | | Etotal =91.441 grad(E)=0.324 E(BOND)=44.302 E(ANGL)=52.794 | | E(DIHE)=23.691 E(IMPR)=13.756 E(VDW )=45.761 E(ELEC)=84.559 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=6.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 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: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 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: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 95 atoms have been selected out of 4920 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : 0.02781 -0.00254 -0.02427 ang. mom. [amu A/ps] : -87584.19100 17282.60210 33221.24872 kin. ener. [Kcal/mol] : 0.40238 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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)=-1268.443 E(kin)=6875.700 temperature=468.836 | | Etotal =-8144.143 grad(E)=34.377 E(BOND)=2215.549 E(ANGL)=2099.148 | | E(DIHE)=2321.213 E(IMPR)=379.210 E(VDW )=338.406 E(ELEC)=-15550.260 | | E(HARM)=0.000 E(CDIH)=14.805 E(NCS )=0.000 E(NOE )=37.786 | | 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 586467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1544.228 E(kin)=6999.630 temperature=477.286 | | Etotal =-8543.858 grad(E)=33.940 E(BOND)=2163.572 E(ANGL)=2013.835 | | E(DIHE)=2305.874 E(IMPR)=319.483 E(VDW )=308.856 E(ELEC)=-15703.124 | | E(HARM)=0.000 E(CDIH)=12.245 E(NCS )=0.000 E(NOE )=35.401 | | 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)=-1449.054 E(kin)=7002.133 temperature=477.457 | | Etotal =-8451.187 grad(E)=34.350 E(BOND)=2186.048 E(ANGL)=1980.115 | | E(DIHE)=2296.207 E(IMPR)=319.856 E(VDW )=322.109 E(ELEC)=-15603.947 | | E(HARM)=0.000 E(CDIH)=13.879 E(NCS )=0.000 E(NOE )=34.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.478 E(kin)=58.915 temperature=4.017 | | Etotal =90.135 grad(E)=0.286 E(BOND)=43.750 E(ANGL)=42.514 | | E(DIHE)=10.249 E(IMPR)=17.609 E(VDW )=16.736 E(ELEC)=48.603 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=3.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1641.947 E(kin)=6965.265 temperature=474.943 | | Etotal =-8607.213 grad(E)=34.201 E(BOND)=2192.084 E(ANGL)=1991.214 | | E(DIHE)=2302.837 E(IMPR)=285.589 E(VDW )=367.288 E(ELEC)=-15791.973 | | E(HARM)=0.000 E(CDIH)=13.432 E(NCS )=0.000 E(NOE )=32.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1575.768 E(kin)=6979.086 temperature=475.886 | | Etotal =-8554.854 grad(E)=34.156 E(BOND)=2155.277 E(ANGL)=2003.030 | | E(DIHE)=2304.916 E(IMPR)=294.846 E(VDW )=323.677 E(ELEC)=-15679.172 | | E(HARM)=0.000 E(CDIH)=14.617 E(NCS )=0.000 E(NOE )=27.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.830 E(kin)=46.043 temperature=3.140 | | Etotal =55.648 grad(E)=0.253 E(BOND)=39.957 E(ANGL)=34.666 | | E(DIHE)=6.301 E(IMPR)=13.436 E(VDW )=49.129 E(ELEC)=56.361 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=2.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1512.411 E(kin)=6990.609 temperature=476.671 | | Etotal =-8503.020 grad(E)=34.253 E(BOND)=2170.663 E(ANGL)=1991.573 | | E(DIHE)=2300.561 E(IMPR)=307.351 E(VDW )=322.893 E(ELEC)=-15641.560 | | E(HARM)=0.000 E(CDIH)=14.248 E(NCS )=0.000 E(NOE )=31.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=95.668 E(kin)=54.114 temperature=3.690 | | Etotal =91.089 grad(E)=0.287 E(BOND)=44.632 E(ANGL)=40.446 | | E(DIHE)=9.557 E(IMPR)=20.042 E(VDW )=36.708 E(ELEC)=64.685 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=4.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1802.600 E(kin)=6925.953 temperature=472.263 | | Etotal =-8728.553 grad(E)=34.178 E(BOND)=2204.306 E(ANGL)=1927.426 | | E(DIHE)=2291.434 E(IMPR)=285.910 E(VDW )=366.987 E(ELEC)=-15852.044 | | E(HARM)=0.000 E(CDIH)=10.355 E(NCS )=0.000 E(NOE )=37.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1721.445 E(kin)=6984.789 temperature=476.274 | | Etotal =-8706.233 grad(E)=33.995 E(BOND)=2153.999 E(ANGL)=1934.875 | | E(DIHE)=2309.335 E(IMPR)=287.099 E(VDW )=329.587 E(ELEC)=-15775.066 | | E(HARM)=0.000 E(CDIH)=17.654 E(NCS )=0.000 E(NOE )=36.283 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.369 E(kin)=40.492 temperature=2.761 | | Etotal =68.522 grad(E)=0.207 E(BOND)=54.396 E(ANGL)=28.619 | | E(DIHE)=16.670 E(IMPR)=7.277 E(VDW )=19.154 E(ELEC)=53.105 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=3.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1582.089 E(kin)=6988.669 temperature=476.539 | | Etotal =-8570.758 grad(E)=34.167 E(BOND)=2165.108 E(ANGL)=1972.674 | | E(DIHE)=2303.486 E(IMPR)=300.601 E(VDW )=325.124 E(ELEC)=-15686.062 | | E(HARM)=0.000 E(CDIH)=15.384 E(NCS )=0.000 E(NOE )=32.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.033 E(kin)=50.062 temperature=3.414 | | Etotal =127.567 grad(E)=0.290 E(BOND)=48.744 E(ANGL)=45.585 | | E(DIHE)=13.062 E(IMPR)=19.406 E(VDW )=32.103 E(ELEC)=87.695 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=4.954 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1732.242 E(kin)=6904.434 temperature=470.795 | | Etotal =-8636.676 grad(E)=34.127 E(BOND)=2202.368 E(ANGL)=2003.057 | | E(DIHE)=2296.296 E(IMPR)=304.953 E(VDW )=324.369 E(ELEC)=-15817.587 | | E(HARM)=0.000 E(CDIH)=13.095 E(NCS )=0.000 E(NOE )=36.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1779.147 E(kin)=6956.993 temperature=474.379 | | Etotal =-8736.140 grad(E)=33.949 E(BOND)=2141.351 E(ANGL)=1958.544 | | E(DIHE)=2296.343 E(IMPR)=290.886 E(VDW )=342.948 E(ELEC)=-15812.987 | | E(HARM)=0.000 E(CDIH)=15.584 E(NCS )=0.000 E(NOE )=31.191 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.331 E(kin)=35.246 temperature=2.403 | | Etotal =43.607 grad(E)=0.239 E(BOND)=36.809 E(ANGL)=37.257 | | E(DIHE)=8.021 E(IMPR)=12.052 E(VDW )=19.824 E(ELEC)=24.186 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=3.893 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1631.354 E(kin)=6980.750 temperature=475.999 | | Etotal =-8612.104 grad(E)=34.113 E(BOND)=2159.169 E(ANGL)=1969.141 | | E(DIHE)=2301.700 E(IMPR)=298.172 E(VDW )=329.580 E(ELEC)=-15717.793 | | E(HARM)=0.000 E(CDIH)=15.434 E(NCS )=0.000 E(NOE )=32.494 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.690 E(kin)=48.769 temperature=3.325 | | Etotal =133.449 grad(E)=0.293 E(BOND)=47.186 E(ANGL)=44.079 | | E(DIHE)=12.394 E(IMPR)=18.342 E(VDW )=30.508 E(ELEC)=94.523 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=4.771 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 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: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 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: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 95 atoms have been selected out of 4920 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : 0.00071 0.03659 0.06029 ang. mom. [amu A/ps] : -89758.35929 133337.58216-217307.06263 kin. ener. [Kcal/mol] : 1.46232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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)=-1812.199 E(kin)=6686.364 temperature=455.926 | | Etotal =-8498.563 grad(E)=33.728 E(BOND)=2161.484 E(ANGL)=2060.074 | | E(DIHE)=2296.296 E(IMPR)=426.934 E(VDW )=324.369 E(ELEC)=-15817.587 | | E(HARM)=0.000 E(CDIH)=13.095 E(NCS )=0.000 E(NOE )=36.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2290.059 E(kin)=6582.656 temperature=448.854 | | Etotal =-8872.714 grad(E)=33.889 E(BOND)=2243.979 E(ANGL)=1833.896 | | E(DIHE)=2310.332 E(IMPR)=340.719 E(VDW )=215.669 E(ELEC)=-15863.907 | | E(HARM)=0.000 E(CDIH)=20.585 E(NCS )=0.000 E(NOE )=26.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2084.635 E(kin)=6658.873 temperature=454.051 | | Etotal =-8743.509 grad(E)=33.617 E(BOND)=2158.053 E(ANGL)=1896.281 | | E(DIHE)=2307.202 E(IMPR)=348.216 E(VDW )=264.999 E(ELEC)=-15762.902 | | E(HARM)=0.000 E(CDIH)=16.595 E(NCS )=0.000 E(NOE )=28.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.088 E(kin)=53.521 temperature=3.649 | | Etotal =120.605 grad(E)=0.298 E(BOND)=46.511 E(ANGL)=60.681 | | E(DIHE)=5.969 E(IMPR)=29.142 E(VDW )=41.583 E(ELEC)=48.377 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=4.230 | | 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 585636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2406.081 E(kin)=6579.710 temperature=448.653 | | Etotal =-8985.790 grad(E)=33.545 E(BOND)=2181.458 E(ANGL)=1860.587 | | E(DIHE)=2294.799 E(IMPR)=310.178 E(VDW )=278.763 E(ELEC)=-15961.964 | | E(HARM)=0.000 E(CDIH)=12.129 E(NCS )=0.000 E(NOE )=38.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2328.605 E(kin)=6612.512 temperature=450.890 | | Etotal =-8941.117 grad(E)=33.311 E(BOND)=2126.820 E(ANGL)=1855.155 | | E(DIHE)=2315.577 E(IMPR)=316.825 E(VDW )=267.216 E(ELEC)=-15868.590 | | E(HARM)=0.000 E(CDIH)=14.194 E(NCS )=0.000 E(NOE )=31.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.113 E(kin)=42.157 temperature=2.875 | | Etotal =53.423 grad(E)=0.272 E(BOND)=43.319 E(ANGL)=24.643 | | E(DIHE)=11.648 E(IMPR)=13.773 E(VDW )=24.204 E(ELEC)=36.881 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=5.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2206.620 E(kin)=6635.693 temperature=452.471 | | Etotal =-8842.313 grad(E)=33.464 E(BOND)=2142.436 E(ANGL)=1875.718 | | E(DIHE)=2311.389 E(IMPR)=332.521 E(VDW )=266.108 E(ELEC)=-15815.746 | | E(HARM)=0.000 E(CDIH)=15.394 E(NCS )=0.000 E(NOE )=29.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.053 E(kin)=53.462 temperature=3.645 | | Etotal =135.875 grad(E)=0.324 E(BOND)=47.579 E(ANGL)=50.671 | | E(DIHE)=10.158 E(IMPR)=27.674 E(VDW )=34.040 E(ELEC)=68.138 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=5.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2410.459 E(kin)=6686.378 temperature=455.927 | | Etotal =-9096.837 grad(E)=32.662 E(BOND)=2132.752 E(ANGL)=1787.136 | | E(DIHE)=2282.604 E(IMPR)=348.651 E(VDW )=294.841 E(ELEC)=-15991.592 | | E(HARM)=0.000 E(CDIH)=8.570 E(NCS )=0.000 E(NOE )=40.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2408.557 E(kin)=6600.899 temperature=450.098 | | Etotal =-9009.456 grad(E)=33.179 E(BOND)=2119.782 E(ANGL)=1863.988 | | E(DIHE)=2291.521 E(IMPR)=333.280 E(VDW )=322.289 E(ELEC)=-15988.540 | | E(HARM)=0.000 E(CDIH)=13.227 E(NCS )=0.000 E(NOE )=34.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.685 E(kin)=53.661 temperature=3.659 | | Etotal =58.190 grad(E)=0.451 E(BOND)=44.201 E(ANGL)=32.185 | | E(DIHE)=10.612 E(IMPR)=14.910 E(VDW )=23.658 E(ELEC)=33.432 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=4.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2273.932 E(kin)=6624.095 temperature=451.680 | | Etotal =-8898.027 grad(E)=33.369 E(BOND)=2134.885 E(ANGL)=1871.808 | | E(DIHE)=2304.767 E(IMPR)=332.774 E(VDW )=284.835 E(ELEC)=-15873.344 | | E(HARM)=0.000 E(CDIH)=14.672 E(NCS )=0.000 E(NOE )=31.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.901 E(kin)=55.985 temperature=3.817 | | Etotal =140.160 grad(E)=0.394 E(BOND)=47.691 E(ANGL)=45.690 | | E(DIHE)=13.930 E(IMPR)=24.182 E(VDW )=40.749 E(ELEC)=100.513 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=5.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2416.642 E(kin)=6535.063 temperature=445.609 | | Etotal =-8951.705 grad(E)=33.383 E(BOND)=2181.419 E(ANGL)=1816.595 | | E(DIHE)=2308.222 E(IMPR)=356.804 E(VDW )=299.322 E(ELEC)=-15967.695 | | E(HARM)=0.000 E(CDIH)=9.866 E(NCS )=0.000 E(NOE )=43.762 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2465.377 E(kin)=6597.945 temperature=449.897 | | Etotal =-9063.322 grad(E)=33.136 E(BOND)=2111.125 E(ANGL)=1810.752 | | E(DIHE)=2288.581 E(IMPR)=348.876 E(VDW )=266.680 E(ELEC)=-15938.314 | | E(HARM)=0.000 E(CDIH)=12.817 E(NCS )=0.000 E(NOE )=36.162 | | 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)=18.677 E(kin)=44.845 temperature=3.058 | | Etotal =48.276 grad(E)=0.313 E(BOND)=42.200 E(ANGL)=31.150 | | E(DIHE)=15.203 E(IMPR)=4.697 E(VDW )=39.958 E(ELEC)=30.229 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=4.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2321.794 E(kin)=6617.557 temperature=451.234 | | Etotal =-8939.351 grad(E)=33.311 E(BOND)=2128.945 E(ANGL)=1856.544 | | E(DIHE)=2300.720 E(IMPR)=336.799 E(VDW )=280.296 E(ELEC)=-15889.587 | | E(HARM)=0.000 E(CDIH)=14.208 E(NCS )=0.000 E(NOE )=32.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.445 E(kin)=54.605 temperature=3.723 | | Etotal =142.966 grad(E)=0.389 E(BOND)=47.507 E(ANGL)=50.072 | | E(DIHE)=15.888 E(IMPR)=22.197 E(VDW )=41.307 E(ELEC)=92.720 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=5.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 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: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 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: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 95 atoms have been selected out of 4920 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : 0.04625 -0.02862 -0.02824 ang. mom. [amu A/ps] :-272741.55124 -89448.08944-171951.04079 kin. ener. [Kcal/mol] : 1.10406 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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)=-2524.471 E(kin)=6270.673 temperature=427.581 | | Etotal =-8795.144 grad(E)=33.041 E(BOND)=2140.376 E(ANGL)=1871.477 | | E(DIHE)=2308.222 E(IMPR)=499.525 E(VDW )=299.322 E(ELEC)=-15967.695 | | E(HARM)=0.000 E(CDIH)=9.866 E(NCS )=0.000 E(NOE )=43.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3048.443 E(kin)=6247.954 temperature=426.032 | | Etotal =-9296.397 grad(E)=32.176 E(BOND)=2091.401 E(ANGL)=1772.397 | | E(DIHE)=2270.429 E(IMPR)=359.937 E(VDW )=283.120 E(ELEC)=-16124.059 | | E(HARM)=0.000 E(CDIH)=14.525 E(NCS )=0.000 E(NOE )=35.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2820.409 E(kin)=6295.811 temperature=429.295 | | Etotal =-9116.219 grad(E)=32.620 E(BOND)=2079.914 E(ANGL)=1789.609 | | E(DIHE)=2285.809 E(IMPR)=394.981 E(VDW )=259.582 E(ELEC)=-15978.473 | | E(HARM)=0.000 E(CDIH)=13.758 E(NCS )=0.000 E(NOE )=38.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=198.535 E(kin)=58.423 temperature=3.984 | | Etotal =191.236 grad(E)=0.316 E(BOND)=43.831 E(ANGL)=37.966 | | E(DIHE)=15.382 E(IMPR)=33.189 E(VDW )=22.464 E(ELEC)=95.469 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=4.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3202.730 E(kin)=6254.982 temperature=426.511 | | Etotal =-9457.711 grad(E)=31.919 E(BOND)=2038.133 E(ANGL)=1720.137 | | E(DIHE)=2311.982 E(IMPR)=357.751 E(VDW )=344.395 E(ELEC)=-16278.732 | | E(HARM)=0.000 E(CDIH)=16.414 E(NCS )=0.000 E(NOE )=32.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3164.603 E(kin)=6252.451 temperature=426.338 | | Etotal =-9417.054 grad(E)=32.161 E(BOND)=2038.805 E(ANGL)=1744.859 | | E(DIHE)=2297.143 E(IMPR)=359.360 E(VDW )=306.138 E(ELEC)=-16210.278 | | E(HARM)=0.000 E(CDIH)=13.041 E(NCS )=0.000 E(NOE )=33.878 | | 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)=48.715 E(kin)=49.650 temperature=3.386 | | Etotal =53.565 grad(E)=0.353 E(BOND)=42.621 E(ANGL)=32.864 | | E(DIHE)=11.428 E(IMPR)=7.063 E(VDW )=28.841 E(ELEC)=70.493 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=4.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2992.506 E(kin)=6274.131 temperature=427.817 | | Etotal =-9266.637 grad(E)=32.390 E(BOND)=2059.360 E(ANGL)=1767.234 | | E(DIHE)=2291.476 E(IMPR)=377.171 E(VDW )=282.860 E(ELEC)=-16094.375 | | E(HARM)=0.000 E(CDIH)=13.399 E(NCS )=0.000 E(NOE )=36.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=224.749 E(kin)=58.388 temperature=3.981 | | Etotal =205.780 grad(E)=0.406 E(BOND)=47.868 E(ANGL)=41.969 | | E(DIHE)=14.687 E(IMPR)=29.882 E(VDW )=34.787 E(ELEC)=143.092 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=5.237 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3216.409 E(kin)=6267.819 temperature=427.386 | | Etotal =-9484.228 grad(E)=32.126 E(BOND)=2033.879 E(ANGL)=1716.669 | | E(DIHE)=2310.576 E(IMPR)=341.882 E(VDW )=276.653 E(ELEC)=-16206.058 | | E(HARM)=0.000 E(CDIH)=11.822 E(NCS )=0.000 E(NOE )=30.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3207.764 E(kin)=6235.385 temperature=425.175 | | Etotal =-9443.149 grad(E)=32.096 E(BOND)=2038.709 E(ANGL)=1726.728 | | E(DIHE)=2309.114 E(IMPR)=337.051 E(VDW )=328.035 E(ELEC)=-16227.950 | | E(HARM)=0.000 E(CDIH)=11.407 E(NCS )=0.000 E(NOE )=33.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.467 E(kin)=53.005 temperature=3.614 | | Etotal =58.549 grad(E)=0.341 E(BOND)=41.116 E(ANGL)=39.705 | | E(DIHE)=5.832 E(IMPR)=8.165 E(VDW )=22.220 E(ELEC)=45.117 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=4.013 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3064.258 E(kin)=6261.216 temperature=426.936 | | Etotal =-9325.474 grad(E)=32.292 E(BOND)=2052.476 E(ANGL)=1753.732 | | E(DIHE)=2297.355 E(IMPR)=363.797 E(VDW )=297.918 E(ELEC)=-16138.900 | | E(HARM)=0.000 E(CDIH)=12.735 E(NCS )=0.000 E(NOE )=35.412 | | 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 150 steps ----------------------- | E(kin)+E(total)=210.480 E(kin)=59.522 temperature=4.059 | | Etotal =190.517 grad(E)=0.410 E(BOND)=46.753 E(ANGL)=45.435 | | E(DIHE)=14.976 E(IMPR)=31.228 E(VDW )=37.747 E(ELEC)=135.254 | | E(HARM)=0.000 E(CDIH)=3.638 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 | ------------------------------------------------------------------------------- NBONDS: found 592305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3218.326 E(kin)=6228.913 temperature=424.733 | | Etotal =-9447.239 grad(E)=32.638 E(BOND)=2059.630 E(ANGL)=1733.066 | | E(DIHE)=2303.600 E(IMPR)=345.230 E(VDW )=394.837 E(ELEC)=-16342.980 | | E(HARM)=0.000 E(CDIH)=14.933 E(NCS )=0.000 E(NOE )=44.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3234.621 E(kin)=6233.943 temperature=425.076 | | Etotal =-9468.565 grad(E)=32.079 E(BOND)=2037.209 E(ANGL)=1731.391 | | E(DIHE)=2305.518 E(IMPR)=332.412 E(VDW )=343.654 E(ELEC)=-16272.448 | | E(HARM)=0.000 E(CDIH)=13.561 E(NCS )=0.000 E(NOE )=40.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.993 E(kin)=42.039 temperature=2.867 | | Etotal =45.683 grad(E)=0.407 E(BOND)=38.419 E(ANGL)=29.442 | | E(DIHE)=5.937 E(IMPR)=8.342 E(VDW )=36.932 E(ELEC)=55.101 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=6.985 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3106.849 E(kin)=6254.398 temperature=426.471 | | Etotal =-9361.247 grad(E)=32.239 E(BOND)=2048.659 E(ANGL)=1748.147 | | E(DIHE)=2299.396 E(IMPR)=355.951 E(VDW )=309.352 E(ELEC)=-16172.287 | | E(HARM)=0.000 E(CDIH)=12.942 E(NCS )=0.000 E(NOE )=36.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=196.805 E(kin)=56.907 temperature=3.880 | | Etotal =177.717 grad(E)=0.419 E(BOND)=45.300 E(ANGL)=43.111 | | E(DIHE)=13.766 E(IMPR)=30.553 E(VDW )=42.448 E(ELEC)=133.504 | | E(HARM)=0.000 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=5.929 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 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: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 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: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 95 atoms have been selected out of 4920 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : -0.01682 0.00330 -0.02696 ang. mom. [amu A/ps] : 15351.81855-129220.72039-148353.39723 kin. ener. [Kcal/mol] : 0.30015 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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)=-3409.602 E(kin)=5886.058 temperature=401.355 | | Etotal =-9295.660 grad(E)=32.428 E(BOND)=2024.382 E(ANGL)=1781.801 | | E(DIHE)=2303.600 E(IMPR)=483.323 E(VDW )=394.837 E(ELEC)=-16342.980 | | E(HARM)=0.000 E(CDIH)=14.933 E(NCS )=0.000 E(NOE )=44.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3786.801 E(kin)=5960.535 temperature=406.433 | | Etotal =-9747.336 grad(E)=31.402 E(BOND)=1954.790 E(ANGL)=1679.379 | | E(DIHE)=2304.618 E(IMPR)=348.316 E(VDW )=378.441 E(ELEC)=-16455.907 | | E(HARM)=0.000 E(CDIH)=11.720 E(NCS )=0.000 E(NOE )=31.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3688.636 E(kin)=5913.585 temperature=403.232 | | Etotal =-9602.221 grad(E)=31.858 E(BOND)=1995.958 E(ANGL)=1703.958 | | E(DIHE)=2297.461 E(IMPR)=367.255 E(VDW )=359.590 E(ELEC)=-16371.786 | | E(HARM)=0.000 E(CDIH)=13.256 E(NCS )=0.000 E(NOE )=32.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.861 E(kin)=60.361 temperature=4.116 | | Etotal =98.320 grad(E)=0.218 E(BOND)=30.792 E(ANGL)=39.512 | | E(DIHE)=5.492 E(IMPR)=31.482 E(VDW )=36.546 E(ELEC)=32.760 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=4.721 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3910.577 E(kin)=5892.649 temperature=401.804 | | Etotal =-9803.226 grad(E)=31.445 E(BOND)=1975.319 E(ANGL)=1687.801 | | E(DIHE)=2310.494 E(IMPR)=375.806 E(VDW )=425.211 E(ELEC)=-16626.172 | | E(HARM)=0.000 E(CDIH)=8.462 E(NCS )=0.000 E(NOE )=39.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3868.231 E(kin)=5880.417 temperature=400.970 | | Etotal =-9748.648 grad(E)=31.646 E(BOND)=1979.785 E(ANGL)=1688.361 | | E(DIHE)=2307.044 E(IMPR)=358.280 E(VDW )=427.021 E(ELEC)=-16552.945 | | E(HARM)=0.000 E(CDIH)=10.539 E(NCS )=0.000 E(NOE )=33.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.259 E(kin)=34.075 temperature=2.324 | | Etotal =44.075 grad(E)=0.235 E(BOND)=29.444 E(ANGL)=28.328 | | E(DIHE)=6.066 E(IMPR)=7.989 E(VDW )=23.685 E(ELEC)=53.457 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=6.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3778.433 E(kin)=5897.001 temperature=402.101 | | Etotal =-9675.434 grad(E)=31.752 E(BOND)=1987.871 E(ANGL)=1696.159 | | E(DIHE)=2302.252 E(IMPR)=362.768 E(VDW )=393.306 E(ELEC)=-16462.365 | | E(HARM)=0.000 E(CDIH)=11.898 E(NCS )=0.000 E(NOE )=32.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.754 E(kin)=51.743 temperature=3.528 | | Etotal =105.665 grad(E)=0.250 E(BOND)=31.192 E(ANGL)=35.252 | | E(DIHE)=7.513 E(IMPR)=23.401 E(VDW )=45.662 E(ELEC)=100.847 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=5.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4016.455 E(kin)=5837.085 temperature=398.016 | | Etotal =-9853.540 grad(E)=31.276 E(BOND)=1942.426 E(ANGL)=1725.729 | | E(DIHE)=2294.576 E(IMPR)=359.876 E(VDW )=521.231 E(ELEC)=-16748.015 | | E(HARM)=0.000 E(CDIH)=16.837 E(NCS )=0.000 E(NOE )=33.801 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3966.602 E(kin)=5877.834 temperature=400.794 | | Etotal =-9844.435 grad(E)=31.478 E(BOND)=1965.432 E(ANGL)=1692.678 | | E(DIHE)=2305.536 E(IMPR)=351.746 E(VDW )=418.610 E(ELEC)=-16625.467 | | E(HARM)=0.000 E(CDIH)=13.678 E(NCS )=0.000 E(NOE )=33.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.164 E(kin)=32.245 temperature=2.199 | | Etotal =44.742 grad(E)=0.223 E(BOND)=27.532 E(ANGL)=25.171 | | E(DIHE)=12.820 E(IMPR)=11.200 E(VDW )=43.575 E(ELEC)=42.067 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=6.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3841.156 E(kin)=5890.612 temperature=401.665 | | Etotal =-9731.768 grad(E)=31.661 E(BOND)=1980.392 E(ANGL)=1694.999 | | E(DIHE)=2303.347 E(IMPR)=359.094 E(VDW )=401.740 E(ELEC)=-16516.732 | | E(HARM)=0.000 E(CDIH)=12.491 E(NCS )=0.000 E(NOE )=32.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.341 E(kin)=47.044 temperature=3.208 | | Etotal =120.240 grad(E)=0.274 E(BOND)=31.830 E(ANGL)=32.285 | | E(DIHE)=9.737 E(IMPR)=20.829 E(VDW )=46.532 E(ELEC)=115.245 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=5.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4108.112 E(kin)=5868.681 temperature=400.170 | | Etotal =-9976.792 grad(E)=30.813 E(BOND)=1925.682 E(ANGL)=1660.416 | | E(DIHE)=2300.948 E(IMPR)=357.203 E(VDW )=457.500 E(ELEC)=-16736.551 | | E(HARM)=0.000 E(CDIH)=12.375 E(NCS )=0.000 E(NOE )=45.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4061.611 E(kin)=5876.514 temperature=400.704 | | Etotal =-9938.126 grad(E)=31.321 E(BOND)=1961.051 E(ANGL)=1669.400 | | E(DIHE)=2288.877 E(IMPR)=363.288 E(VDW )=484.958 E(ELEC)=-16753.728 | | E(HARM)=0.000 E(CDIH)=11.614 E(NCS )=0.000 E(NOE )=36.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.279 E(kin)=45.733 temperature=3.118 | | Etotal =59.255 grad(E)=0.349 E(BOND)=34.718 E(ANGL)=31.777 | | E(DIHE)=6.919 E(IMPR)=10.833 E(VDW )=21.560 E(ELEC)=41.525 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=5.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3896.270 E(kin)=5887.087 temperature=401.425 | | Etotal =-9783.357 grad(E)=31.576 E(BOND)=1975.556 E(ANGL)=1688.599 | | E(DIHE)=2299.730 E(IMPR)=360.142 E(VDW )=422.545 E(ELEC)=-16575.981 | | E(HARM)=0.000 E(CDIH)=12.272 E(NCS )=0.000 E(NOE )=33.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.639 E(kin)=47.117 temperature=3.213 | | Etotal =140.376 grad(E)=0.329 E(BOND)=33.636 E(ANGL)=34.016 | | E(DIHE)=11.060 E(IMPR)=18.922 E(VDW )=55.124 E(ELEC)=144.650 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=5.914 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 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: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 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: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 95 atoms have been selected out of 4920 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : 0.01796 0.05485 0.03161 ang. mom. [amu A/ps] :-231497.22311 137053.63511-161402.74345 kin. ener. [Kcal/mol] : 1.27292 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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)=-4257.826 E(kin)=5556.900 temperature=378.910 | | Etotal =-9814.726 grad(E)=30.711 E(BOND)=1893.163 E(ANGL)=1712.120 | | E(DIHE)=2300.948 E(IMPR)=500.085 E(VDW )=457.500 E(ELEC)=-16736.551 | | E(HARM)=0.000 E(CDIH)=12.375 E(NCS )=0.000 E(NOE )=45.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4719.229 E(kin)=5465.777 temperature=372.697 | | Etotal =-10185.005 grad(E)=30.427 E(BOND)=1856.901 E(ANGL)=1643.855 | | E(DIHE)=2293.413 E(IMPR)=351.690 E(VDW )=491.496 E(ELEC)=-16864.832 | | E(HARM)=0.000 E(CDIH)=13.059 E(NCS )=0.000 E(NOE )=29.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4574.392 E(kin)=5555.015 temperature=378.782 | | Etotal =-10129.407 grad(E)=30.296 E(BOND)=1874.893 E(ANGL)=1624.183 | | E(DIHE)=2292.521 E(IMPR)=387.760 E(VDW )=458.405 E(ELEC)=-16817.925 | | E(HARM)=0.000 E(CDIH)=10.261 E(NCS )=0.000 E(NOE )=40.496 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.178 E(kin)=54.537 temperature=3.719 | | Etotal =116.008 grad(E)=0.376 E(BOND)=31.091 E(ANGL)=39.009 | | E(DIHE)=9.769 E(IMPR)=33.556 E(VDW )=23.612 E(ELEC)=59.489 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=6.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4807.523 E(kin)=5491.037 temperature=374.419 | | Etotal =-10298.560 grad(E)=30.239 E(BOND)=1825.731 E(ANGL)=1603.774 | | E(DIHE)=2294.685 E(IMPR)=362.947 E(VDW )=439.081 E(ELEC)=-16875.911 | | E(HARM)=0.000 E(CDIH)=15.829 E(NCS )=0.000 E(NOE )=35.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4753.136 E(kin)=5511.203 temperature=375.795 | | Etotal =-10264.339 grad(E)=30.059 E(BOND)=1846.459 E(ANGL)=1575.840 | | E(DIHE)=2298.135 E(IMPR)=362.007 E(VDW )=491.594 E(ELEC)=-16885.909 | | E(HARM)=0.000 E(CDIH)=11.929 E(NCS )=0.000 E(NOE )=35.606 | | 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)=29.548 E(kin)=38.238 temperature=2.607 | | Etotal =49.785 grad(E)=0.303 E(BOND)=28.353 E(ANGL)=29.124 | | E(DIHE)=6.767 E(IMPR)=8.896 E(VDW )=34.239 E(ELEC)=20.838 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=6.071 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4663.764 E(kin)=5533.109 temperature=377.288 | | Etotal =-10196.873 grad(E)=30.177 E(BOND)=1860.676 E(ANGL)=1600.012 | | E(DIHE)=2295.328 E(IMPR)=374.883 E(VDW )=474.999 E(ELEC)=-16851.917 | | E(HARM)=0.000 E(CDIH)=11.095 E(NCS )=0.000 E(NOE )=38.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.703 E(kin)=51.943 temperature=3.542 | | Etotal =111.892 grad(E)=0.362 E(BOND)=32.976 E(ANGL)=42.062 | | E(DIHE)=8.860 E(IMPR)=27.720 E(VDW )=33.768 E(ELEC)=56.054 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=6.581 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 602414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4859.715 E(kin)=5496.142 temperature=374.768 | | Etotal =-10355.857 grad(E)=30.173 E(BOND)=1833.955 E(ANGL)=1658.247 | | E(DIHE)=2273.917 E(IMPR)=359.289 E(VDW )=557.587 E(ELEC)=-17083.004 | | E(HARM)=0.000 E(CDIH)=17.988 E(NCS )=0.000 E(NOE )=26.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4806.625 E(kin)=5505.852 temperature=375.430 | | Etotal =-10312.477 grad(E)=30.007 E(BOND)=1839.955 E(ANGL)=1589.709 | | E(DIHE)=2291.771 E(IMPR)=354.279 E(VDW )=496.704 E(ELEC)=-16931.607 | | E(HARM)=0.000 E(CDIH)=13.237 E(NCS )=0.000 E(NOE )=33.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.169 E(kin)=28.243 temperature=1.926 | | Etotal =38.393 grad(E)=0.192 E(BOND)=26.461 E(ANGL)=21.644 | | E(DIHE)=7.399 E(IMPR)=10.464 E(VDW )=30.159 E(ELEC)=58.329 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=7.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4711.384 E(kin)=5524.023 temperature=376.669 | | Etotal =-10235.408 grad(E)=30.121 E(BOND)=1853.769 E(ANGL)=1596.577 | | E(DIHE)=2294.142 E(IMPR)=368.015 E(VDW )=482.234 E(ELEC)=-16878.480 | | E(HARM)=0.000 E(CDIH)=11.809 E(NCS )=0.000 E(NOE )=36.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.577 E(kin)=47.220 temperature=3.220 | | Etotal =108.664 grad(E)=0.325 E(BOND)=32.461 E(ANGL)=36.868 | | E(DIHE)=8.567 E(IMPR)=25.359 E(VDW )=34.177 E(ELEC)=68.118 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=7.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4866.448 E(kin)=5500.988 temperature=375.098 | | Etotal =-10367.436 grad(E)=29.801 E(BOND)=1816.067 E(ANGL)=1614.863 | | E(DIHE)=2305.552 E(IMPR)=334.285 E(VDW )=545.318 E(ELEC)=-17034.610 | | E(HARM)=0.000 E(CDIH)=12.287 E(NCS )=0.000 E(NOE )=38.803 | | 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)=-4877.663 E(kin)=5499.636 temperature=375.006 | | Etotal =-10377.299 grad(E)=29.926 E(BOND)=1846.417 E(ANGL)=1588.466 | | E(DIHE)=2289.196 E(IMPR)=352.904 E(VDW )=557.388 E(ELEC)=-17054.615 | | E(HARM)=0.000 E(CDIH)=10.053 E(NCS )=0.000 E(NOE )=32.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.648 E(kin)=30.093 temperature=2.052 | | Etotal =31.270 grad(E)=0.199 E(BOND)=22.321 E(ANGL)=25.974 | | E(DIHE)=6.969 E(IMPR)=10.782 E(VDW )=26.952 E(ELEC)=37.262 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=3.592 | | 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)=-4752.954 E(kin)=5517.927 temperature=376.253 | | Etotal =-10270.881 grad(E)=30.072 E(BOND)=1851.931 E(ANGL)=1594.550 | | E(DIHE)=2292.906 E(IMPR)=364.237 E(VDW )=501.023 E(ELEC)=-16922.514 | | E(HARM)=0.000 E(CDIH)=11.370 E(NCS )=0.000 E(NOE )=35.617 | | 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 200 steps ----------------------- | E(kin)+E(total)=134.963 E(kin)=44.835 temperature=3.057 | | Etotal =113.469 grad(E)=0.310 E(BOND)=30.414 E(ANGL)=34.647 | | E(DIHE)=8.472 E(IMPR)=23.541 E(VDW )=46.007 E(ELEC)=98.204 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=6.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 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: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 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: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 95 atoms have been selected out of 4920 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : 0.00931 -0.04557 0.00872 ang. mom. [amu A/ps] :-268903.61287 285802.01704 72252.87241 kin. ener. [Kcal/mol] : 0.65825 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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)=-5031.322 E(kin)=5178.932 temperature=353.138 | | Etotal =-10210.255 grad(E)=29.802 E(BOND)=1787.926 E(ANGL)=1666.470 | | E(DIHE)=2305.552 E(IMPR)=467.999 E(VDW )=545.318 E(ELEC)=-17034.610 | | E(HARM)=0.000 E(CDIH)=12.287 E(NCS )=0.000 E(NOE )=38.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5516.449 E(kin)=5175.856 temperature=352.928 | | Etotal =-10692.305 grad(E)=28.975 E(BOND)=1775.195 E(ANGL)=1516.591 | | E(DIHE)=2311.795 E(IMPR)=368.102 E(VDW )=495.290 E(ELEC)=-17197.243 | | E(HARM)=0.000 E(CDIH)=8.524 E(NCS )=0.000 E(NOE )=29.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5319.076 E(kin)=5192.696 temperature=354.076 | | Etotal =-10511.772 grad(E)=29.273 E(BOND)=1777.450 E(ANGL)=1561.177 | | E(DIHE)=2304.576 E(IMPR)=375.733 E(VDW )=507.191 E(ELEC)=-17080.378 | | E(HARM)=0.000 E(CDIH)=9.187 E(NCS )=0.000 E(NOE )=33.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.578 E(kin)=36.292 temperature=2.475 | | Etotal =129.963 grad(E)=0.246 E(BOND)=43.338 E(ANGL)=29.314 | | E(DIHE)=6.043 E(IMPR)=26.779 E(VDW )=32.335 E(ELEC)=47.545 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=3.263 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5608.274 E(kin)=5136.731 temperature=350.260 | | Etotal =-10745.005 grad(E)=28.805 E(BOND)=1707.537 E(ANGL)=1544.374 | | E(DIHE)=2311.845 E(IMPR)=345.622 E(VDW )=464.401 E(ELEC)=-17168.291 | | E(HARM)=0.000 E(CDIH)=15.076 E(NCS )=0.000 E(NOE )=34.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5596.968 E(kin)=5142.585 temperature=350.659 | | Etotal =-10739.553 grad(E)=28.923 E(BOND)=1747.733 E(ANGL)=1496.325 | | E(DIHE)=2313.929 E(IMPR)=346.772 E(VDW )=484.257 E(ELEC)=-17173.964 | | E(HARM)=0.000 E(CDIH)=11.337 E(NCS )=0.000 E(NOE )=34.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.656 E(kin)=30.294 temperature=2.066 | | Etotal =34.975 grad(E)=0.229 E(BOND)=36.447 E(ANGL)=19.342 | | E(DIHE)=6.275 E(IMPR)=9.137 E(VDW )=12.559 E(ELEC)=22.737 | | E(HARM)=0.000 E(CDIH)=3.043 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5458.022 E(kin)=5167.640 temperature=352.368 | | Etotal =-10625.662 grad(E)=29.098 E(BOND)=1762.592 E(ANGL)=1528.751 | | E(DIHE)=2309.252 E(IMPR)=361.252 E(VDW )=495.724 E(ELEC)=-17127.171 | | E(HARM)=0.000 E(CDIH)=10.262 E(NCS )=0.000 E(NOE )=33.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.366 E(kin)=41.775 temperature=2.849 | | Etotal =148.418 grad(E)=0.295 E(BOND)=42.709 E(ANGL)=40.843 | | E(DIHE)=7.734 E(IMPR)=24.698 E(VDW )=27.077 E(ELEC)=59.819 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=3.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5734.742 E(kin)=5200.252 temperature=354.592 | | Etotal =-10934.994 grad(E)=28.410 E(BOND)=1719.754 E(ANGL)=1455.478 | | E(DIHE)=2308.318 E(IMPR)=310.413 E(VDW )=549.884 E(ELEC)=-17331.154 | | E(HARM)=0.000 E(CDIH)=14.262 E(NCS )=0.000 E(NOE )=38.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5686.392 E(kin)=5150.007 temperature=351.166 | | Etotal =-10836.399 grad(E)=28.832 E(BOND)=1742.132 E(ANGL)=1471.772 | | E(DIHE)=2306.813 E(IMPR)=326.428 E(VDW )=523.572 E(ELEC)=-17249.892 | | E(HARM)=0.000 E(CDIH)=10.204 E(NCS )=0.000 E(NOE )=32.572 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.328 E(kin)=32.016 temperature=2.183 | | Etotal =37.653 grad(E)=0.144 E(BOND)=33.948 E(ANGL)=22.617 | | E(DIHE)=13.189 E(IMPR)=11.692 E(VDW )=35.166 E(ELEC)=31.861 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=3.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5534.145 E(kin)=5161.763 temperature=351.967 | | Etotal =-10695.908 grad(E)=29.009 E(BOND)=1755.772 E(ANGL)=1509.758 | | E(DIHE)=2308.439 E(IMPR)=349.644 E(VDW )=505.007 E(ELEC)=-17168.078 | | E(HARM)=0.000 E(CDIH)=10.243 E(NCS )=0.000 E(NOE )=33.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.463 E(kin)=39.677 temperature=2.705 | | Etotal =158.198 grad(E)=0.284 E(BOND)=41.149 E(ANGL)=44.767 | | E(DIHE)=9.959 E(IMPR)=26.865 E(VDW )=32.761 E(ELEC)=77.915 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=3.507 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5870.902 E(kin)=5150.276 temperature=351.184 | | Etotal =-11021.177 grad(E)=28.535 E(BOND)=1756.556 E(ANGL)=1434.456 | | E(DIHE)=2300.918 E(IMPR)=342.712 E(VDW )=576.339 E(ELEC)=-17490.389 | | E(HARM)=0.000 E(CDIH)=8.795 E(NCS )=0.000 E(NOE )=49.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5777.189 E(kin)=5148.531 temperature=351.065 | | Etotal =-10925.720 grad(E)=28.746 E(BOND)=1752.349 E(ANGL)=1472.773 | | E(DIHE)=2299.982 E(IMPR)=337.925 E(VDW )=656.910 E(ELEC)=-17494.514 | | E(HARM)=0.000 E(CDIH)=10.207 E(NCS )=0.000 E(NOE )=38.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.092 E(kin)=26.115 temperature=1.781 | | Etotal =52.745 grad(E)=0.130 E(BOND)=29.686 E(ANGL)=29.164 | | E(DIHE)=4.930 E(IMPR)=10.781 E(VDW )=52.006 E(ELEC)=68.285 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=5.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5594.906 E(kin)=5158.455 temperature=351.742 | | Etotal =-10753.361 grad(E)=28.944 E(BOND)=1754.916 E(ANGL)=1500.512 | | E(DIHE)=2306.325 E(IMPR)=346.714 E(VDW )=542.983 E(ELEC)=-17249.687 | | E(HARM)=0.000 E(CDIH)=10.234 E(NCS )=0.000 E(NOE )=34.643 | | 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 200 steps ----------------------- | E(kin)+E(total)=188.564 E(kin)=37.202 temperature=2.537 | | Etotal =171.371 grad(E)=0.279 E(BOND)=38.632 E(ANGL)=44.409 | | E(DIHE)=9.689 E(IMPR)=24.415 E(VDW )=76.208 E(ELEC)=160.309 | | E(HARM)=0.000 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=4.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 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: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 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: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 95 atoms have been selected out of 4920 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : -0.02285 -0.03810 -0.00021 ang. mom. [amu A/ps] :-111288.96409-190991.78302-117015.79160 kin. ener. [Kcal/mol] : 0.58017 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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)=-6043.742 E(kin)=4822.193 temperature=328.813 | | Etotal =-10865.935 grad(E)=28.603 E(BOND)=1725.674 E(ANGL)=1483.495 | | E(DIHE)=2300.918 E(IMPR)=479.797 E(VDW )=576.339 E(ELEC)=-17490.389 | | E(HARM)=0.000 E(CDIH)=8.795 E(NCS )=0.000 E(NOE )=49.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6506.191 E(kin)=4733.744 temperature=322.782 | | Etotal =-11239.935 grad(E)=28.227 E(BOND)=1745.684 E(ANGL)=1363.977 | | E(DIHE)=2304.336 E(IMPR)=326.739 E(VDW )=558.738 E(ELEC)=-17588.596 | | E(HARM)=0.000 E(CDIH)=12.663 E(NCS )=0.000 E(NOE )=36.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6301.349 E(kin)=4821.834 temperature=328.788 | | Etotal =-11123.182 grad(E)=28.410 E(BOND)=1722.137 E(ANGL)=1416.911 | | E(DIHE)=2307.706 E(IMPR)=348.229 E(VDW )=614.201 E(ELEC)=-17587.328 | | E(HARM)=0.000 E(CDIH)=9.986 E(NCS )=0.000 E(NOE )=44.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.091 E(kin)=38.932 temperature=2.655 | | Etotal =126.657 grad(E)=0.359 E(BOND)=33.670 E(ANGL)=36.696 | | E(DIHE)=8.527 E(IMPR)=31.418 E(VDW )=30.788 E(ELEC)=58.716 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=6.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6533.212 E(kin)=4712.647 temperature=321.343 | | Etotal =-11245.859 grad(E)=28.431 E(BOND)=1720.716 E(ANGL)=1422.099 | | E(DIHE)=2313.095 E(IMPR)=308.719 E(VDW )=608.356 E(ELEC)=-17672.232 | | E(HARM)=0.000 E(CDIH)=12.606 E(NCS )=0.000 E(NOE )=40.781 | | 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)=-6511.307 E(kin)=4769.564 temperature=325.224 | | Etotal =-11280.871 grad(E)=28.094 E(BOND)=1696.406 E(ANGL)=1407.803 | | E(DIHE)=2298.794 E(IMPR)=324.526 E(VDW )=552.257 E(ELEC)=-17607.832 | | E(HARM)=0.000 E(CDIH)=10.134 E(NCS )=0.000 E(NOE )=37.041 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.683 E(kin)=31.908 temperature=2.176 | | Etotal =39.441 grad(E)=0.294 E(BOND)=27.848 E(ANGL)=24.633 | | E(DIHE)=12.942 E(IMPR)=10.528 E(VDW )=22.617 E(ELEC)=32.210 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=5.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6406.328 E(kin)=4795.699 temperature=327.006 | | Etotal =-11202.027 grad(E)=28.252 E(BOND)=1709.271 E(ANGL)=1412.357 | | E(DIHE)=2303.250 E(IMPR)=336.378 E(VDW )=583.229 E(ELEC)=-17597.580 | | E(HARM)=0.000 E(CDIH)=10.060 E(NCS )=0.000 E(NOE )=41.008 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.393 E(kin)=44.158 temperature=3.011 | | Etotal =122.537 grad(E)=0.364 E(BOND)=33.468 E(ANGL)=31.582 | | E(DIHE)=11.830 E(IMPR)=26.257 E(VDW )=41.097 E(ELEC)=48.452 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=7.180 | | 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 609928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6609.926 E(kin)=4777.556 temperature=325.769 | | Etotal =-11387.482 grad(E)=28.187 E(BOND)=1726.027 E(ANGL)=1376.180 | | E(DIHE)=2302.858 E(IMPR)=346.500 E(VDW )=588.386 E(ELEC)=-17778.565 | | E(HARM)=0.000 E(CDIH)=8.885 E(NCS )=0.000 E(NOE )=42.247 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6562.737 E(kin)=4777.557 temperature=325.769 | | Etotal =-11340.295 grad(E)=28.028 E(BOND)=1696.225 E(ANGL)=1392.207 | | E(DIHE)=2310.506 E(IMPR)=323.405 E(VDW )=597.409 E(ELEC)=-17709.944 | | E(HARM)=0.000 E(CDIH)=9.665 E(NCS )=0.000 E(NOE )=40.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.375 E(kin)=28.781 temperature=1.962 | | Etotal =37.324 grad(E)=0.234 E(BOND)=23.718 E(ANGL)=25.719 | | E(DIHE)=6.104 E(IMPR)=9.925 E(VDW )=10.240 E(ELEC)=35.396 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=2.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6458.464 E(kin)=4789.652 temperature=326.594 | | Etotal =-11248.116 grad(E)=28.177 E(BOND)=1704.923 E(ANGL)=1405.640 | | E(DIHE)=2305.669 E(IMPR)=332.054 E(VDW )=587.956 E(ELEC)=-17635.035 | | E(HARM)=0.000 E(CDIH)=9.928 E(NCS )=0.000 E(NOE )=40.750 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.911 E(kin)=40.611 temperature=2.769 | | Etotal =121.338 grad(E)=0.343 E(BOND)=31.178 E(ANGL)=31.236 | | E(DIHE)=10.836 E(IMPR)=23.018 E(VDW )=34.722 E(ELEC)=69.198 | | E(HARM)=0.000 E(CDIH)=2.704 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 | ------------------------------------------------------------------------------- NBONDS: found 613278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6652.433 E(kin)=4794.360 temperature=326.915 | | Etotal =-11446.793 grad(E)=27.801 E(BOND)=1715.059 E(ANGL)=1370.495 | | E(DIHE)=2312.585 E(IMPR)=310.253 E(VDW )=591.559 E(ELEC)=-17802.104 | | E(HARM)=0.000 E(CDIH)=8.630 E(NCS )=0.000 E(NOE )=46.730 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6651.694 E(kin)=4770.991 temperature=325.321 | | Etotal =-11422.685 grad(E)=27.946 E(BOND)=1686.874 E(ANGL)=1376.270 | | E(DIHE)=2297.072 E(IMPR)=316.554 E(VDW )=636.099 E(ELEC)=-17784.403 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=40.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.189 E(kin)=22.952 temperature=1.565 | | Etotal =25.300 grad(E)=0.183 E(BOND)=25.541 E(ANGL)=21.099 | | E(DIHE)=9.493 E(IMPR)=12.336 E(VDW )=31.447 E(ELEC)=32.944 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=4.109 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6506.772 E(kin)=4784.986 temperature=326.276 | | Etotal =-11291.758 grad(E)=28.119 E(BOND)=1700.410 E(ANGL)=1398.298 | | E(DIHE)=2303.520 E(IMPR)=328.179 E(VDW )=599.991 E(ELEC)=-17672.377 | | E(HARM)=0.000 E(CDIH)=9.586 E(NCS )=0.000 E(NOE )=40.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.789 E(kin)=37.867 temperature=2.582 | | Etotal =130.062 grad(E)=0.327 E(BOND)=30.874 E(ANGL)=31.698 | | E(DIHE)=11.156 E(IMPR)=21.920 E(VDW )=39.825 E(ELEC)=89.699 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=5.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 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: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 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: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 95 atoms have been selected out of 4920 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : -0.00081 0.01381 -0.01466 ang. mom. [amu A/ps] :-297556.48723 -69243.49052 28785.38320 kin. ener. [Kcal/mol] : 0.11942 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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)=-6950.381 E(kin)=4356.896 temperature=297.085 | | Etotal =-11307.277 grad(E)=28.050 E(BOND)=1687.834 E(ANGL)=1416.096 | | E(DIHE)=2312.585 E(IMPR)=431.393 E(VDW )=591.559 E(ELEC)=-17802.104 | | E(HARM)=0.000 E(CDIH)=8.630 E(NCS )=0.000 E(NOE )=46.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7401.223 E(kin)=4419.653 temperature=301.365 | | Etotal =-11820.876 grad(E)=27.209 E(BOND)=1588.712 E(ANGL)=1345.600 | | E(DIHE)=2301.833 E(IMPR)=302.221 E(VDW )=667.507 E(ELEC)=-18078.262 | | E(HARM)=0.000 E(CDIH)=11.531 E(NCS )=0.000 E(NOE )=39.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7209.592 E(kin)=4455.895 temperature=303.836 | | Etotal =-11665.487 grad(E)=27.456 E(BOND)=1617.463 E(ANGL)=1340.438 | | E(DIHE)=2303.743 E(IMPR)=321.750 E(VDW )=640.990 E(ELEC)=-17938.187 | | E(HARM)=0.000 E(CDIH)=8.721 E(NCS )=0.000 E(NOE )=39.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.999 E(kin)=35.208 temperature=2.401 | | Etotal =128.603 grad(E)=0.244 E(BOND)=30.674 E(ANGL)=35.853 | | E(DIHE)=4.707 E(IMPR)=22.918 E(VDW )=38.005 E(ELEC)=109.656 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=4.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7480.896 E(kin)=4428.874 temperature=301.993 | | Etotal =-11909.770 grad(E)=27.051 E(BOND)=1570.651 E(ANGL)=1272.868 | | E(DIHE)=2283.668 E(IMPR)=288.964 E(VDW )=786.238 E(ELEC)=-18159.168 | | E(HARM)=0.000 E(CDIH)=11.265 E(NCS )=0.000 E(NOE )=35.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7436.786 E(kin)=4409.886 temperature=300.699 | | Etotal =-11846.671 grad(E)=27.130 E(BOND)=1604.449 E(ANGL)=1301.120 | | E(DIHE)=2296.838 E(IMPR)=303.889 E(VDW )=736.595 E(ELEC)=-18136.907 | | E(HARM)=0.000 E(CDIH)=10.943 E(NCS )=0.000 E(NOE )=36.402 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.924 E(kin)=26.998 temperature=1.841 | | Etotal =33.237 grad(E)=0.252 E(BOND)=26.457 E(ANGL)=26.587 | | E(DIHE)=10.047 E(IMPR)=7.408 E(VDW )=37.348 E(ELEC)=51.121 | | E(HARM)=0.000 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=3.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7323.189 E(kin)=4432.890 temperature=302.267 | | Etotal =-11756.079 grad(E)=27.293 E(BOND)=1610.956 E(ANGL)=1320.779 | | E(DIHE)=2300.291 E(IMPR)=312.819 E(VDW )=688.792 E(ELEC)=-18037.547 | | E(HARM)=0.000 E(CDIH)=9.832 E(NCS )=0.000 E(NOE )=37.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.497 E(kin)=38.903 temperature=2.653 | | Etotal =130.494 grad(E)=0.297 E(BOND)=29.373 E(ANGL)=37.183 | | E(DIHE)=8.572 E(IMPR)=19.231 E(VDW )=60.866 E(ELEC)=131.115 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=4.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7522.638 E(kin)=4414.930 temperature=301.043 | | Etotal =-11937.568 grad(E)=26.917 E(BOND)=1567.809 E(ANGL)=1270.611 | | E(DIHE)=2295.675 E(IMPR)=307.478 E(VDW )=745.751 E(ELEC)=-18161.691 | | E(HARM)=0.000 E(CDIH)=9.372 E(NCS )=0.000 E(NOE )=27.426 | | 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)=-7517.054 E(kin)=4404.574 temperature=300.336 | | Etotal =-11921.628 grad(E)=26.951 E(BOND)=1593.947 E(ANGL)=1305.263 | | E(DIHE)=2295.333 E(IMPR)=298.965 E(VDW )=727.767 E(ELEC)=-18184.105 | | E(HARM)=0.000 E(CDIH)=8.920 E(NCS )=0.000 E(NOE )=32.282 | | 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)=14.039 E(kin)=25.518 temperature=1.740 | | Etotal =25.169 grad(E)=0.174 E(BOND)=24.206 E(ANGL)=28.247 | | E(DIHE)=4.951 E(IMPR)=10.630 E(VDW )=25.504 E(ELEC)=41.556 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=5.296 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7387.810 E(kin)=4423.451 temperature=301.624 | | Etotal =-11811.262 grad(E)=27.179 E(BOND)=1605.286 E(ANGL)=1315.607 | | E(DIHE)=2298.638 E(IMPR)=308.201 E(VDW )=701.784 E(ELEC)=-18086.400 | | E(HARM)=0.000 E(CDIH)=9.528 E(NCS )=0.000 E(NOE )=36.093 | | 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 150 steps ----------------------- | E(kin)+E(total)=154.665 E(kin)=37.473 temperature=2.555 | | Etotal =132.868 grad(E)=0.308 E(BOND)=28.893 E(ANGL)=35.230 | | E(DIHE)=7.913 E(IMPR)=18.079 E(VDW )=54.992 E(ELEC)=129.652 | | E(HARM)=0.000 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=5.449 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7630.749 E(kin)=4400.114 temperature=300.032 | | Etotal =-12030.863 grad(E)=26.608 E(BOND)=1550.096 E(ANGL)=1288.637 | | E(DIHE)=2285.726 E(IMPR)=294.996 E(VDW )=775.448 E(ELEC)=-18279.644 | | E(HARM)=0.000 E(CDIH)=16.480 E(NCS )=0.000 E(NOE )=37.398 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7595.498 E(kin)=4411.989 temperature=300.842 | | Etotal =-12007.488 grad(E)=26.816 E(BOND)=1579.189 E(ANGL)=1285.572 | | E(DIHE)=2294.466 E(IMPR)=298.471 E(VDW )=737.141 E(ELEC)=-18248.165 | | E(HARM)=0.000 E(CDIH)=11.330 E(NCS )=0.000 E(NOE )=34.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.195 E(kin)=27.218 temperature=1.856 | | Etotal =38.628 grad(E)=0.189 E(BOND)=27.121 E(ANGL)=22.332 | | E(DIHE)=3.348 E(IMPR)=11.502 E(VDW )=26.715 E(ELEC)=41.781 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=4.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7439.732 E(kin)=4420.586 temperature=301.428 | | Etotal =-11860.318 grad(E)=27.088 E(BOND)=1598.762 E(ANGL)=1308.098 | | E(DIHE)=2297.595 E(IMPR)=305.769 E(VDW )=710.623 E(ELEC)=-18126.841 | | E(HARM)=0.000 E(CDIH)=9.978 E(NCS )=0.000 E(NOE )=35.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.402 E(kin)=35.539 temperature=2.423 | | Etotal =144.337 grad(E)=0.324 E(BOND)=30.622 E(ANGL)=34.996 | | E(DIHE)=7.282 E(IMPR)=17.204 E(VDW )=51.778 E(ELEC)=133.978 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=5.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 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: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 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: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 95 atoms have been selected out of 4920 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : 0.04126 0.05479 -0.00022 ang. mom. [amu A/ps] :-180933.97473 194202.03158 -63920.12502 kin. ener. [Kcal/mol] : 1.38311 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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)=-7915.226 E(kin)=4005.016 temperature=273.092 | | Etotal =-11920.242 grad(E)=26.983 E(BOND)=1524.248 E(ANGL)=1333.928 | | E(DIHE)=2285.726 E(IMPR)=386.174 E(VDW )=775.448 E(ELEC)=-18279.644 | | E(HARM)=0.000 E(CDIH)=16.480 E(NCS )=0.000 E(NOE )=37.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8267.148 E(kin)=4088.182 temperature=278.762 | | Etotal =-12355.330 grad(E)=26.119 E(BOND)=1455.114 E(ANGL)=1230.311 | | E(DIHE)=2289.031 E(IMPR)=305.039 E(VDW )=762.014 E(ELEC)=-18450.975 | | E(HARM)=0.000 E(CDIH)=17.522 E(NCS )=0.000 E(NOE )=36.615 | | 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)=-8132.397 E(kin)=4078.375 temperature=278.094 | | Etotal =-12210.772 grad(E)=26.128 E(BOND)=1530.459 E(ANGL)=1218.671 | | E(DIHE)=2298.734 E(IMPR)=297.015 E(VDW )=763.586 E(ELEC)=-18368.353 | | E(HARM)=0.000 E(CDIH)=10.577 E(NCS )=0.000 E(NOE )=38.538 | | 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)=103.056 E(kin)=35.089 temperature=2.393 | | Etotal =91.527 grad(E)=0.349 E(BOND)=32.876 E(ANGL)=23.805 | | E(DIHE)=7.058 E(IMPR)=20.939 E(VDW )=11.614 E(ELEC)=77.635 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=1.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8381.871 E(kin)=4042.667 temperature=275.659 | | Etotal =-12424.537 grad(E)=25.910 E(BOND)=1454.756 E(ANGL)=1207.566 | | E(DIHE)=2277.702 E(IMPR)=301.852 E(VDW )=779.783 E(ELEC)=-18496.245 | | E(HARM)=0.000 E(CDIH)=10.449 E(NCS )=0.000 E(NOE )=39.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8336.902 E(kin)=4045.826 temperature=275.874 | | Etotal =-12382.728 grad(E)=25.823 E(BOND)=1517.629 E(ANGL)=1203.788 | | E(DIHE)=2291.371 E(IMPR)=293.833 E(VDW )=762.529 E(ELEC)=-18495.106 | | E(HARM)=0.000 E(CDIH)=9.685 E(NCS )=0.000 E(NOE )=33.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.991 E(kin)=30.222 temperature=2.061 | | Etotal =35.444 grad(E)=0.218 E(BOND)=28.255 E(ANGL)=22.908 | | E(DIHE)=8.674 E(IMPR)=11.988 E(VDW )=8.285 E(ELEC)=26.024 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=2.548 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8234.650 E(kin)=4062.101 temperature=276.984 | | Etotal =-12296.750 grad(E)=25.976 E(BOND)=1524.044 E(ANGL)=1211.230 | | E(DIHE)=2295.052 E(IMPR)=295.424 E(VDW )=763.057 E(ELEC)=-18431.730 | | E(HARM)=0.000 E(CDIH)=10.131 E(NCS )=0.000 E(NOE )=36.041 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.610 E(kin)=36.567 temperature=2.493 | | Etotal =110.494 grad(E)=0.329 E(BOND)=31.317 E(ANGL)=24.517 | | E(DIHE)=8.723 E(IMPR)=17.135 E(VDW )=10.101 E(ELEC)=85.842 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=3.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8380.459 E(kin)=4034.979 temperature=275.135 | | Etotal =-12415.438 grad(E)=25.948 E(BOND)=1517.202 E(ANGL)=1212.265 | | E(DIHE)=2303.185 E(IMPR)=265.013 E(VDW )=902.917 E(ELEC)=-18659.369 | | E(HARM)=0.000 E(CDIH)=10.719 E(NCS )=0.000 E(NOE )=32.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8379.566 E(kin)=4032.407 temperature=274.959 | | Etotal =-12411.973 grad(E)=25.743 E(BOND)=1507.001 E(ANGL)=1192.220 | | E(DIHE)=2295.970 E(IMPR)=287.725 E(VDW )=835.261 E(ELEC)=-18580.277 | | E(HARM)=0.000 E(CDIH)=10.343 E(NCS )=0.000 E(NOE )=39.784 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.374 E(kin)=22.637 temperature=1.544 | | Etotal =25.707 grad(E)=0.188 E(BOND)=22.810 E(ANGL)=26.449 | | E(DIHE)=8.331 E(IMPR)=9.940 E(VDW )=51.341 E(ELEC)=66.474 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=4.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8282.955 E(kin)=4052.203 temperature=276.309 | | Etotal =-12335.158 grad(E)=25.898 E(BOND)=1518.363 E(ANGL)=1204.893 | | E(DIHE)=2295.358 E(IMPR)=292.857 E(VDW )=787.125 E(ELEC)=-18481.245 | | E(HARM)=0.000 E(CDIH)=10.202 E(NCS )=0.000 E(NOE )=37.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.227 E(kin)=35.471 temperature=2.419 | | Etotal =106.348 grad(E)=0.310 E(BOND)=29.863 E(ANGL)=26.725 | | E(DIHE)=8.605 E(IMPR)=15.551 E(VDW )=45.882 E(ELEC)=106.250 | | E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=4.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8464.683 E(kin)=4024.144 temperature=274.396 | | Etotal =-12488.827 grad(E)=25.560 E(BOND)=1502.470 E(ANGL)=1189.106 | | E(DIHE)=2295.105 E(IMPR)=290.671 E(VDW )=795.317 E(ELEC)=-18604.591 | | E(HARM)=0.000 E(CDIH)=8.327 E(NCS )=0.000 E(NOE )=34.770 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8436.530 E(kin)=4042.718 temperature=275.662 | | Etotal =-12479.249 grad(E)=25.657 E(BOND)=1496.751 E(ANGL)=1182.349 | | E(DIHE)=2291.347 E(IMPR)=286.699 E(VDW )=820.165 E(ELEC)=-18601.919 | | E(HARM)=0.000 E(CDIH)=10.163 E(NCS )=0.000 E(NOE )=35.196 | | 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)=22.643 E(kin)=24.521 temperature=1.672 | | Etotal =28.556 grad(E)=0.255 E(BOND)=19.479 E(ANGL)=24.329 | | E(DIHE)=6.119 E(IMPR)=11.254 E(VDW )=48.322 E(ELEC)=49.152 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=5.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8321.349 E(kin)=4049.832 temperature=276.147 | | Etotal =-12371.181 grad(E)=25.838 E(BOND)=1512.960 E(ANGL)=1199.257 | | E(DIHE)=2294.355 E(IMPR)=291.318 E(VDW )=795.385 E(ELEC)=-18511.414 | | E(HARM)=0.000 E(CDIH)=10.192 E(NCS )=0.000 E(NOE )=36.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.983 E(kin)=33.329 temperature=2.273 | | Etotal =112.157 grad(E)=0.315 E(BOND)=29.177 E(ANGL)=27.909 | | E(DIHE)=8.241 E(IMPR)=14.838 E(VDW )=48.655 E(ELEC)=108.633 | | E(HARM)=0.000 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=4.712 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 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: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 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: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 95 atoms have been selected out of 4920 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : 0.00484 0.00181 -0.00638 ang. mom. [amu A/ps] : 71387.77143 -75721.04563 170782.68413 kin. ener. [Kcal/mol] : 0.01981 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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)=-8726.738 E(kin)=3658.890 temperature=249.490 | | Etotal =-12385.629 grad(E)=26.180 E(BOND)=1477.880 E(ANGL)=1231.038 | | E(DIHE)=2295.105 E(IMPR)=376.526 E(VDW )=795.317 E(ELEC)=-18604.591 | | E(HARM)=0.000 E(CDIH)=8.327 E(NCS )=0.000 E(NOE )=34.770 | | 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 626109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9138.935 E(kin)=3678.043 temperature=250.796 | | Etotal =-12816.978 grad(E)=25.012 E(BOND)=1422.024 E(ANGL)=1112.808 | | E(DIHE)=2297.989 E(IMPR)=274.515 E(VDW )=952.807 E(ELEC)=-18919.563 | | E(HARM)=0.000 E(CDIH)=8.104 E(NCS )=0.000 E(NOE )=34.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8981.061 E(kin)=3716.707 temperature=253.432 | | Etotal =-12697.768 grad(E)=25.275 E(BOND)=1448.406 E(ANGL)=1123.884 | | E(DIHE)=2305.639 E(IMPR)=292.168 E(VDW )=834.817 E(ELEC)=-18749.378 | | E(HARM)=0.000 E(CDIH)=9.598 E(NCS )=0.000 E(NOE )=37.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.130 E(kin)=30.063 temperature=2.050 | | Etotal =101.472 grad(E)=0.286 E(BOND)=25.323 E(ANGL)=31.646 | | E(DIHE)=7.962 E(IMPR)=20.033 E(VDW )=63.257 E(ELEC)=116.351 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=4.403 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9245.989 E(kin)=3661.732 temperature=249.684 | | Etotal =-12907.721 grad(E)=24.716 E(BOND)=1412.998 E(ANGL)=1082.201 | | E(DIHE)=2280.312 E(IMPR)=283.099 E(VDW )=840.681 E(ELEC)=-18854.590 | | E(HARM)=0.000 E(CDIH)=14.383 E(NCS )=0.000 E(NOE )=33.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9209.257 E(kin)=3678.943 temperature=250.857 | | Etotal =-12888.199 grad(E)=24.839 E(BOND)=1422.471 E(ANGL)=1078.673 | | E(DIHE)=2293.387 E(IMPR)=282.637 E(VDW )=864.947 E(ELEC)=-18880.879 | | E(HARM)=0.000 E(CDIH)=10.585 E(NCS )=0.000 E(NOE )=39.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.416 E(kin)=24.768 temperature=1.689 | | Etotal =33.145 grad(E)=0.191 E(BOND)=22.159 E(ANGL)=22.447 | | E(DIHE)=7.502 E(IMPR)=10.338 E(VDW )=55.683 E(ELEC)=30.273 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=4.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9095.159 E(kin)=3697.825 temperature=252.145 | | Etotal =-12792.983 grad(E)=25.057 E(BOND)=1435.439 E(ANGL)=1101.279 | | E(DIHE)=2299.513 E(IMPR)=287.402 E(VDW )=849.882 E(ELEC)=-18815.128 | | E(HARM)=0.000 E(CDIH)=10.092 E(NCS )=0.000 E(NOE )=38.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.919 E(kin)=33.394 temperature=2.277 | | Etotal =121.506 grad(E)=0.326 E(BOND)=27.098 E(ANGL)=35.549 | | E(DIHE)=9.867 E(IMPR)=16.638 E(VDW )=61.465 E(ELEC)=107.471 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=4.463 | | 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 625335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9212.753 E(kin)=3682.208 temperature=251.080 | | Etotal =-12894.961 grad(E)=24.660 E(BOND)=1385.963 E(ANGL)=1114.507 | | E(DIHE)=2294.124 E(IMPR)=258.874 E(VDW )=790.827 E(ELEC)=-18786.576 | | E(HARM)=0.000 E(CDIH)=9.521 E(NCS )=0.000 E(NOE )=37.798 | | 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)=-9220.716 E(kin)=3662.878 temperature=249.762 | | Etotal =-12883.594 grad(E)=24.759 E(BOND)=1430.353 E(ANGL)=1101.908 | | E(DIHE)=2287.563 E(IMPR)=264.262 E(VDW )=853.647 E(ELEC)=-18865.025 | | E(HARM)=0.000 E(CDIH)=9.353 E(NCS )=0.000 E(NOE )=34.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.154 E(kin)=17.189 temperature=1.172 | | Etotal =17.064 grad(E)=0.111 E(BOND)=23.690 E(ANGL)=21.421 | | E(DIHE)=9.390 E(IMPR)=11.438 E(VDW )=30.874 E(ELEC)=39.797 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=2.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9137.011 E(kin)=3686.176 temperature=251.351 | | Etotal =-12823.187 grad(E)=24.958 E(BOND)=1433.743 E(ANGL)=1101.488 | | E(DIHE)=2295.530 E(IMPR)=279.689 E(VDW )=851.137 E(ELEC)=-18831.760 | | E(HARM)=0.000 E(CDIH)=9.845 E(NCS )=0.000 E(NOE )=37.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.433 E(kin)=33.366 temperature=2.275 | | Etotal =108.462 grad(E)=0.308 E(BOND)=26.122 E(ANGL)=31.552 | | E(DIHE)=11.227 E(IMPR)=18.632 E(VDW )=53.287 E(ELEC)=93.708 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=4.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9300.748 E(kin)=3660.659 temperature=249.611 | | Etotal =-12961.407 grad(E)=24.504 E(BOND)=1394.353 E(ANGL)=1101.938 | | E(DIHE)=2299.517 E(IMPR)=260.859 E(VDW )=806.911 E(ELEC)=-18868.648 | | E(HARM)=0.000 E(CDIH)=7.516 E(NCS )=0.000 E(NOE )=36.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9252.414 E(kin)=3676.685 temperature=250.704 | | Etotal =-12929.099 grad(E)=24.696 E(BOND)=1418.102 E(ANGL)=1091.146 | | E(DIHE)=2299.909 E(IMPR)=275.127 E(VDW )=781.808 E(ELEC)=-18842.830 | | E(HARM)=0.000 E(CDIH)=9.517 E(NCS )=0.000 E(NOE )=38.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.485 E(kin)=23.692 temperature=1.615 | | Etotal =44.245 grad(E)=0.143 E(BOND)=20.295 E(ANGL)=18.940 | | E(DIHE)=5.103 E(IMPR)=9.324 E(VDW )=11.993 E(ELEC)=22.714 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=3.398 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9165.862 E(kin)=3683.803 temperature=251.189 | | Etotal =-12849.665 grad(E)=24.892 E(BOND)=1429.833 E(ANGL)=1098.903 | | E(DIHE)=2296.625 E(IMPR)=278.548 E(VDW )=833.805 E(ELEC)=-18834.528 | | E(HARM)=0.000 E(CDIH)=9.763 E(NCS )=0.000 E(NOE )=37.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.575 E(kin)=31.499 temperature=2.148 | | Etotal =106.844 grad(E)=0.299 E(BOND)=25.702 E(ANGL)=29.264 | | E(DIHE)=10.229 E(IMPR)=16.911 E(VDW )=55.379 E(ELEC)=82.085 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=4.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 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: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 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: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 95 atoms have been selected out of 4920 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : -0.00611 0.00182 -0.01357 ang. mom. [amu A/ps] :-166187.07990 -58455.89880 126139.01058 kin. ener. [Kcal/mol] : 0.06612 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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)=-9615.925 E(kin)=3249.414 temperature=221.569 | | Etotal =-12865.339 grad(E)=25.253 E(BOND)=1370.774 E(ANGL)=1142.826 | | E(DIHE)=2299.517 E(IMPR)=339.618 E(VDW )=806.911 E(ELEC)=-18868.648 | | E(HARM)=0.000 E(CDIH)=7.516 E(NCS )=0.000 E(NOE )=36.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10019.277 E(kin)=3301.934 temperature=225.150 | | Etotal =-13321.211 grad(E)=24.074 E(BOND)=1381.962 E(ANGL)=1020.546 | | E(DIHE)=2285.274 E(IMPR)=246.452 E(VDW )=858.680 E(ELEC)=-19163.245 | | E(HARM)=0.000 E(CDIH)=10.424 E(NCS )=0.000 E(NOE )=38.697 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9869.533 E(kin)=3349.760 temperature=228.411 | | Etotal =-13219.293 grad(E)=24.177 E(BOND)=1355.214 E(ANGL)=1049.373 | | E(DIHE)=2291.582 E(IMPR)=267.659 E(VDW )=832.483 E(ELEC)=-19060.948 | | E(HARM)=0.000 E(CDIH)=8.215 E(NCS )=0.000 E(NOE )=37.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.074 E(kin)=37.126 temperature=2.532 | | Etotal =120.709 grad(E)=0.301 E(BOND)=21.907 E(ANGL)=25.047 | | E(DIHE)=4.222 E(IMPR)=11.935 E(VDW )=20.107 E(ELEC)=104.353 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=2.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10214.914 E(kin)=3316.578 temperature=226.149 | | Etotal =-13531.491 grad(E)=23.471 E(BOND)=1307.598 E(ANGL)=993.865 | | E(DIHE)=2283.067 E(IMPR)=267.538 E(VDW )=967.872 E(ELEC)=-19399.142 | | E(HARM)=0.000 E(CDIH)=14.103 E(NCS )=0.000 E(NOE )=33.607 | | 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)=-10113.019 E(kin)=3323.345 temperature=226.610 | | Etotal =-13436.365 grad(E)=23.748 E(BOND)=1340.190 E(ANGL)=1017.381 | | E(DIHE)=2289.145 E(IMPR)=246.745 E(VDW )=909.874 E(ELEC)=-19285.230 | | E(HARM)=0.000 E(CDIH)=10.503 E(NCS )=0.000 E(NOE )=35.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.171 E(kin)=24.406 temperature=1.664 | | Etotal =65.044 grad(E)=0.297 E(BOND)=22.557 E(ANGL)=17.770 | | E(DIHE)=8.295 E(IMPR)=9.313 E(VDW )=27.377 E(ELEC)=79.673 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=2.479 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9991.276 E(kin)=3336.553 temperature=227.511 | | Etotal =-13327.829 grad(E)=23.963 E(BOND)=1347.702 E(ANGL)=1033.377 | | E(DIHE)=2290.363 E(IMPR)=257.202 E(VDW )=871.179 E(ELEC)=-19173.089 | | E(HARM)=0.000 E(CDIH)=9.359 E(NCS )=0.000 E(NOE )=36.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.997 E(kin)=34.080 temperature=2.324 | | Etotal =145.536 grad(E)=0.368 E(BOND)=23.469 E(ANGL)=26.971 | | E(DIHE)=6.693 E(IMPR)=14.964 E(VDW )=45.544 E(ELEC)=145.582 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=2.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10247.255 E(kin)=3285.613 temperature=224.037 | | Etotal =-13532.868 grad(E)=23.633 E(BOND)=1302.605 E(ANGL)=1012.858 | | E(DIHE)=2295.061 E(IMPR)=244.601 E(VDW )=981.879 E(ELEC)=-19418.095 | | E(HARM)=0.000 E(CDIH)=12.644 E(NCS )=0.000 E(NOE )=35.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10234.984 E(kin)=3303.318 temperature=225.245 | | Etotal =-13538.302 grad(E)=23.577 E(BOND)=1327.709 E(ANGL)=984.188 | | E(DIHE)=2291.406 E(IMPR)=245.553 E(VDW )=1012.930 E(ELEC)=-19450.051 | | E(HARM)=0.000 E(CDIH)=11.169 E(NCS )=0.000 E(NOE )=38.794 | | 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)=8.871 E(kin)=16.252 temperature=1.108 | | Etotal =16.120 grad(E)=0.133 E(BOND)=19.681 E(ANGL)=17.970 | | E(DIHE)=5.175 E(IMPR)=8.985 E(VDW )=17.023 E(ELEC)=20.696 | | E(HARM)=0.000 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=2.026 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10072.512 E(kin)=3325.474 temperature=226.755 | | Etotal =-13397.987 grad(E)=23.834 E(BOND)=1341.038 E(ANGL)=1016.980 | | E(DIHE)=2290.711 E(IMPR)=253.319 E(VDW )=918.429 E(ELEC)=-19265.410 | | E(HARM)=0.000 E(CDIH)=9.962 E(NCS )=0.000 E(NOE )=36.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.271 E(kin)=33.283 temperature=2.269 | | Etotal =155.085 grad(E)=0.359 E(BOND)=24.190 E(ANGL)=33.620 | | E(DIHE)=6.248 E(IMPR)=14.365 E(VDW )=77.102 E(ELEC)=176.970 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=2.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10272.273 E(kin)=3314.140 temperature=225.983 | | Etotal =-13586.413 grad(E)=23.482 E(BOND)=1304.804 E(ANGL)=988.185 | | E(DIHE)=2294.077 E(IMPR)=240.861 E(VDW )=992.163 E(ELEC)=-19457.913 | | E(HARM)=0.000 E(CDIH)=12.268 E(NCS )=0.000 E(NOE )=39.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10263.927 E(kin)=3303.753 temperature=225.274 | | Etotal =-13567.680 grad(E)=23.506 E(BOND)=1325.727 E(ANGL)=997.229 | | E(DIHE)=2297.165 E(IMPR)=245.223 E(VDW )=953.131 E(ELEC)=-19433.662 | | E(HARM)=0.000 E(CDIH)=9.851 E(NCS )=0.000 E(NOE )=37.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.842 E(kin)=21.209 temperature=1.446 | | Etotal =24.154 grad(E)=0.145 E(BOND)=17.461 E(ANGL)=19.488 | | E(DIHE)=4.795 E(IMPR)=8.022 E(VDW )=24.951 E(ELEC)=23.586 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=2.025 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10120.366 E(kin)=3320.044 temperature=226.385 | | Etotal =-13440.410 grad(E)=23.752 E(BOND)=1337.210 E(ANGL)=1012.042 | | E(DIHE)=2292.324 E(IMPR)=251.295 E(VDW )=927.105 E(ELEC)=-19307.473 | | E(HARM)=0.000 E(CDIH)=9.935 E(NCS )=0.000 E(NOE )=37.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.126 E(kin)=32.121 temperature=2.190 | | Etotal =153.570 grad(E)=0.350 E(BOND)=23.644 E(ANGL)=31.872 | | E(DIHE)=6.545 E(IMPR)=13.533 E(VDW )=69.570 E(ELEC)=170.105 | | E(HARM)=0.000 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=2.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 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: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 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: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 95 atoms have been selected out of 4920 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : -0.00943 0.01436 0.02935 ang. mom. [amu A/ps] : -68717.29445 200779.81776 92194.71986 kin. ener. [Kcal/mol] : 0.34005 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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)=-10639.414 E(kin)=2914.196 temperature=198.711 | | Etotal =-13553.609 grad(E)=23.636 E(BOND)=1283.314 E(ANGL)=1026.019 | | E(DIHE)=2294.077 E(IMPR)=257.321 E(VDW )=992.163 E(ELEC)=-19457.913 | | E(HARM)=0.000 E(CDIH)=12.268 E(NCS )=0.000 E(NOE )=39.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10920.362 E(kin)=2939.940 temperature=200.467 | | Etotal =-13860.303 grad(E)=22.699 E(BOND)=1270.666 E(ANGL)=929.562 | | E(DIHE)=2293.795 E(IMPR)=212.296 E(VDW )=902.147 E(ELEC)=-19514.499 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=37.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10789.073 E(kin)=2967.944 temperature=202.376 | | Etotal =-13757.017 grad(E)=22.855 E(BOND)=1280.630 E(ANGL)=941.880 | | E(DIHE)=2292.910 E(IMPR)=239.647 E(VDW )=916.701 E(ELEC)=-19473.271 | | E(HARM)=0.000 E(CDIH)=8.937 E(NCS )=0.000 E(NOE )=35.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.880 E(kin)=23.571 temperature=1.607 | | Etotal =87.251 grad(E)=0.267 E(BOND)=24.240 E(ANGL)=29.494 | | E(DIHE)=5.173 E(IMPR)=9.947 E(VDW )=33.884 E(ELEC)=32.921 | | E(HARM)=0.000 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=4.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11064.175 E(kin)=2944.155 temperature=200.754 | | Etotal =-14008.330 grad(E)=22.167 E(BOND)=1239.810 E(ANGL)=914.436 | | E(DIHE)=2272.464 E(IMPR)=243.085 E(VDW )=938.875 E(ELEC)=-19659.317 | | E(HARM)=0.000 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=35.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11002.256 E(kin)=2949.869 temperature=201.144 | | Etotal =-13952.125 grad(E)=22.446 E(BOND)=1258.107 E(ANGL)=918.709 | | E(DIHE)=2282.766 E(IMPR)=230.559 E(VDW )=928.153 E(ELEC)=-19621.096 | | E(HARM)=0.000 E(CDIH)=10.384 E(NCS )=0.000 E(NOE )=40.294 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.624 E(kin)=17.618 temperature=1.201 | | Etotal =38.555 grad(E)=0.178 E(BOND)=18.633 E(ANGL)=19.266 | | E(DIHE)=4.990 E(IMPR)=8.572 E(VDW )=21.121 E(ELEC)=58.930 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=4.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10895.664 E(kin)=2958.907 temperature=201.760 | | Etotal =-13854.571 grad(E)=22.650 E(BOND)=1269.368 E(ANGL)=930.294 | | E(DIHE)=2287.838 E(IMPR)=235.103 E(VDW )=922.427 E(ELEC)=-19547.183 | | E(HARM)=0.000 E(CDIH)=9.660 E(NCS )=0.000 E(NOE )=37.922 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.872 E(kin)=22.686 temperature=1.547 | | Etotal =118.602 grad(E)=0.305 E(BOND)=24.376 E(ANGL)=27.473 | | E(DIHE)=7.180 E(IMPR)=10.337 E(VDW )=28.808 E(ELEC)=87.985 | | E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=5.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11138.912 E(kin)=2955.300 temperature=201.514 | | Etotal =-14094.212 grad(E)=22.414 E(BOND)=1254.334 E(ANGL)=885.064 | | E(DIHE)=2276.752 E(IMPR)=227.359 E(VDW )=1003.658 E(ELEC)=-19784.592 | | E(HARM)=0.000 E(CDIH)=9.776 E(NCS )=0.000 E(NOE )=33.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11087.639 E(kin)=2943.723 temperature=200.725 | | Etotal =-14031.362 grad(E)=22.302 E(BOND)=1256.739 E(ANGL)=909.115 | | E(DIHE)=2277.606 E(IMPR)=228.165 E(VDW )=990.073 E(ELEC)=-19739.419 | | E(HARM)=0.000 E(CDIH)=8.708 E(NCS )=0.000 E(NOE )=37.650 | | 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)=18.015 E(kin)=17.407 temperature=1.187 | | Etotal =30.525 grad(E)=0.163 E(BOND)=20.179 E(ANGL)=16.910 | | E(DIHE)=5.580 E(IMPR)=10.145 E(VDW )=40.923 E(ELEC)=52.044 | | E(HARM)=0.000 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=3.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10959.656 E(kin)=2953.845 temperature=201.415 | | Etotal =-13913.501 grad(E)=22.534 E(BOND)=1265.159 E(ANGL)=923.235 | | E(DIHE)=2284.427 E(IMPR)=232.790 E(VDW )=944.975 E(ELEC)=-19611.262 | | E(HARM)=0.000 E(CDIH)=9.343 E(NCS )=0.000 E(NOE )=37.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.946 E(kin)=22.256 temperature=1.518 | | Etotal =128.972 grad(E)=0.313 E(BOND)=23.818 E(ANGL)=26.423 | | E(DIHE)=8.247 E(IMPR)=10.781 E(VDW )=46.134 E(ELEC)=119.482 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=4.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11207.501 E(kin)=2937.159 temperature=200.277 | | Etotal =-14144.660 grad(E)=22.049 E(BOND)=1244.927 E(ANGL)=911.905 | | E(DIHE)=2273.589 E(IMPR)=240.928 E(VDW )=986.241 E(ELEC)=-19845.883 | | E(HARM)=0.000 E(CDIH)=7.504 E(NCS )=0.000 E(NOE )=36.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11158.313 E(kin)=2940.289 temperature=200.491 | | Etotal =-14098.602 grad(E)=22.161 E(BOND)=1245.255 E(ANGL)=903.833 | | E(DIHE)=2290.080 E(IMPR)=231.141 E(VDW )=971.678 E(ELEC)=-19786.858 | | E(HARM)=0.000 E(CDIH)=9.891 E(NCS )=0.000 E(NOE )=36.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.504 E(kin)=17.275 temperature=1.178 | | Etotal =29.583 grad(E)=0.123 E(BOND)=16.029 E(ANGL)=17.108 | | E(DIHE)=10.725 E(IMPR)=8.627 E(VDW )=14.730 E(ELEC)=28.313 | | E(HARM)=0.000 E(CDIH)=2.238 E(NCS )=0.000 E(NOE )=2.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11009.320 E(kin)=2950.456 temperature=201.184 | | Etotal =-13959.776 grad(E)=22.441 E(BOND)=1260.183 E(ANGL)=918.384 | | E(DIHE)=2285.840 E(IMPR)=232.378 E(VDW )=951.651 E(ELEC)=-19655.161 | | E(HARM)=0.000 E(CDIH)=9.480 E(NCS )=0.000 E(NOE )=37.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.535 E(kin)=21.922 temperature=1.495 | | Etotal =138.269 grad(E)=0.322 E(BOND)=23.748 E(ANGL)=25.834 | | E(DIHE)=9.260 E(IMPR)=10.310 E(VDW )=42.240 E(ELEC)=129.185 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=4.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 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: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 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: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 95 atoms have been selected out of 4920 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : -0.00973 0.00214 0.02141 ang. mom. [amu A/ps] : -54999.92320-139181.80422 5276.00357 kin. ener. [Kcal/mol] : 0.16396 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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)=-11601.636 E(kin)=2517.244 temperature=171.644 | | Etotal =-14118.880 grad(E)=22.120 E(BOND)=1225.763 E(ANGL)=948.372 | | E(DIHE)=2273.589 E(IMPR)=249.406 E(VDW )=986.241 E(ELEC)=-19845.883 | | E(HARM)=0.000 E(CDIH)=7.504 E(NCS )=0.000 E(NOE )=36.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11893.656 E(kin)=2595.593 temperature=176.987 | | Etotal =-14489.249 grad(E)=21.480 E(BOND)=1198.733 E(ANGL)=826.544 | | E(DIHE)=2290.239 E(IMPR)=204.281 E(VDW )=1088.870 E(ELEC)=-20145.373 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=40.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11761.739 E(kin)=2603.976 temperature=177.558 | | Etotal =-14365.715 grad(E)=21.682 E(BOND)=1189.592 E(ANGL)=855.847 | | E(DIHE)=2283.748 E(IMPR)=220.046 E(VDW )=986.891 E(ELEC)=-19945.934 | | E(HARM)=0.000 E(CDIH)=8.147 E(NCS )=0.000 E(NOE )=35.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.073 E(kin)=23.503 temperature=1.603 | | Etotal =93.588 grad(E)=0.263 E(BOND)=20.878 E(ANGL)=29.212 | | E(DIHE)=5.638 E(IMPR)=11.627 E(VDW )=42.663 E(ELEC)=91.824 | | E(HARM)=0.000 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=2.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11972.284 E(kin)=2575.784 temperature=175.636 | | Etotal =-14548.069 grad(E)=21.097 E(BOND)=1176.914 E(ANGL)=811.534 | | E(DIHE)=2278.088 E(IMPR)=216.303 E(VDW )=1097.540 E(ELEC)=-20173.874 | | E(HARM)=0.000 E(CDIH)=10.509 E(NCS )=0.000 E(NOE )=34.917 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11946.157 E(kin)=2575.210 temperature=175.597 | | Etotal =-14521.367 grad(E)=21.289 E(BOND)=1180.892 E(ANGL)=821.319 | | E(DIHE)=2287.880 E(IMPR)=209.779 E(VDW )=1109.071 E(ELEC)=-20176.374 | | E(HARM)=0.000 E(CDIH)=8.919 E(NCS )=0.000 E(NOE )=37.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.925 E(kin)=17.746 temperature=1.210 | | Etotal =21.885 grad(E)=0.196 E(BOND)=21.994 E(ANGL)=15.220 | | E(DIHE)=6.721 E(IMPR)=7.604 E(VDW )=13.537 E(ELEC)=32.476 | | E(HARM)=0.000 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=2.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11853.948 E(kin)=2589.593 temperature=176.578 | | Etotal =-14443.541 grad(E)=21.486 E(BOND)=1185.242 E(ANGL)=838.583 | | E(DIHE)=2285.814 E(IMPR)=214.913 E(VDW )=1047.981 E(ELEC)=-20061.154 | | E(HARM)=0.000 E(CDIH)=8.533 E(NCS )=0.000 E(NOE )=36.548 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.657 E(kin)=25.309 temperature=1.726 | | Etotal =103.323 grad(E)=0.304 E(BOND)=21.880 E(ANGL)=28.992 | | E(DIHE)=6.538 E(IMPR)=11.084 E(VDW )=68.801 E(ELEC)=134.234 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=2.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12011.274 E(kin)=2601.520 temperature=177.391 | | Etotal =-14612.794 grad(E)=21.075 E(BOND)=1145.840 E(ANGL)=792.228 | | E(DIHE)=2281.592 E(IMPR)=210.512 E(VDW )=1045.700 E(ELEC)=-20136.236 | | E(HARM)=0.000 E(CDIH)=10.248 E(NCS )=0.000 E(NOE )=37.322 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12003.542 E(kin)=2572.060 temperature=175.382 | | Etotal =-14575.602 grad(E)=21.140 E(BOND)=1168.976 E(ANGL)=822.387 | | E(DIHE)=2281.648 E(IMPR)=205.406 E(VDW )=1065.331 E(ELEC)=-20164.915 | | E(HARM)=0.000 E(CDIH)=8.422 E(NCS )=0.000 E(NOE )=37.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.268 E(kin)=16.000 temperature=1.091 | | Etotal =17.049 grad(E)=0.165 E(BOND)=21.401 E(ANGL)=15.224 | | E(DIHE)=2.764 E(IMPR)=5.774 E(VDW )=19.586 E(ELEC)=30.485 | | E(HARM)=0.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=1.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11903.813 E(kin)=2583.748 temperature=176.179 | | Etotal =-14487.561 grad(E)=21.370 E(BOND)=1179.820 E(ANGL)=833.184 | | E(DIHE)=2284.425 E(IMPR)=211.744 E(VDW )=1053.764 E(ELEC)=-20095.741 | | E(HARM)=0.000 E(CDIH)=8.496 E(NCS )=0.000 E(NOE )=36.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.761 E(kin)=24.097 temperature=1.643 | | Etotal =105.307 grad(E)=0.312 E(BOND)=23.035 E(ANGL)=26.380 | | E(DIHE)=5.908 E(IMPR)=10.635 E(VDW )=57.884 E(ELEC)=121.304 | | E(HARM)=0.000 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=2.393 | | 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 644369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12004.211 E(kin)=2551.327 temperature=173.968 | | Etotal =-14555.539 grad(E)=21.554 E(BOND)=1202.267 E(ANGL)=825.073 | | E(DIHE)=2287.269 E(IMPR)=203.917 E(VDW )=1102.390 E(ELEC)=-20221.651 | | E(HARM)=0.000 E(CDIH)=8.265 E(NCS )=0.000 E(NOE )=36.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12026.840 E(kin)=2565.215 temperature=174.915 | | Etotal =-14592.055 grad(E)=21.091 E(BOND)=1172.658 E(ANGL)=827.242 | | E(DIHE)=2289.396 E(IMPR)=203.545 E(VDW )=1078.508 E(ELEC)=-20210.435 | | E(HARM)=0.000 E(CDIH)=9.265 E(NCS )=0.000 E(NOE )=37.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.835 E(kin)=25.004 temperature=1.705 | | Etotal =33.233 grad(E)=0.272 E(BOND)=22.378 E(ANGL)=21.935 | | E(DIHE)=5.346 E(IMPR)=7.225 E(VDW )=24.988 E(ELEC)=30.162 | | E(HARM)=0.000 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=2.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11934.570 E(kin)=2579.115 temperature=175.863 | | Etotal =-14513.685 grad(E)=21.300 E(BOND)=1178.029 E(ANGL)=831.699 | | E(DIHE)=2285.668 E(IMPR)=209.694 E(VDW )=1059.950 E(ELEC)=-20124.414 | | E(HARM)=0.000 E(CDIH)=8.688 E(NCS )=0.000 E(NOE )=37.001 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.389 E(kin)=25.616 temperature=1.747 | | Etotal =103.153 grad(E)=0.326 E(BOND)=23.082 E(ANGL)=25.472 | | E(DIHE)=6.161 E(IMPR)=10.511 E(VDW )=52.762 E(ELEC)=117.175 | | E(HARM)=0.000 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=2.463 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 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: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 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: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 95 atoms have been selected out of 4920 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : 0.01216 0.01470 -0.00033 ang. mom. [amu A/ps] : -12649.91792 -3589.53707 -65163.19025 kin. ener. [Kcal/mol] : 0.10702 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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)=-12282.684 E(kin)=2241.640 temperature=152.852 | | Etotal =-14524.325 grad(E)=21.712 E(BOND)=1191.925 E(ANGL)=858.797 | | E(DIHE)=2287.269 E(IMPR)=211.750 E(VDW )=1102.390 E(ELEC)=-20221.651 | | E(HARM)=0.000 E(CDIH)=8.265 E(NCS )=0.000 E(NOE )=36.931 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12757.750 E(kin)=2229.937 temperature=152.054 | | Etotal =-14987.688 grad(E)=20.203 E(BOND)=1117.808 E(ANGL)=737.668 | | E(DIHE)=2297.541 E(IMPR)=184.981 E(VDW )=1080.880 E(ELEC)=-20452.978 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=37.170 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12591.426 E(kin)=2257.466 temperature=153.931 | | Etotal =-14848.891 grad(E)=20.398 E(BOND)=1130.833 E(ANGL)=775.479 | | E(DIHE)=2292.241 E(IMPR)=200.268 E(VDW )=1091.003 E(ELEC)=-20386.838 | | E(HARM)=0.000 E(CDIH)=10.049 E(NCS )=0.000 E(NOE )=38.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.157 E(kin)=35.477 temperature=2.419 | | Etotal =107.467 grad(E)=0.399 E(BOND)=28.320 E(ANGL)=27.061 | | E(DIHE)=3.584 E(IMPR)=6.318 E(VDW )=9.644 E(ELEC)=64.912 | | E(HARM)=0.000 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=1.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12815.806 E(kin)=2223.692 temperature=151.628 | | Etotal =-15039.497 grad(E)=19.528 E(BOND)=1128.003 E(ANGL)=761.875 | | E(DIHE)=2263.257 E(IMPR)=185.872 E(VDW )=1202.392 E(ELEC)=-20626.283 | | E(HARM)=0.000 E(CDIH)=7.098 E(NCS )=0.000 E(NOE )=38.289 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12790.273 E(kin)=2205.998 temperature=150.421 | | Etotal =-14996.272 grad(E)=19.950 E(BOND)=1108.189 E(ANGL)=746.042 | | E(DIHE)=2275.836 E(IMPR)=194.490 E(VDW )=1151.858 E(ELEC)=-20521.764 | | E(HARM)=0.000 E(CDIH)=8.193 E(NCS )=0.000 E(NOE )=40.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.200 E(kin)=13.506 temperature=0.921 | | Etotal =18.167 grad(E)=0.189 E(BOND)=21.265 E(ANGL)=18.187 | | E(DIHE)=10.652 E(IMPR)=6.618 E(VDW )=31.760 E(ELEC)=47.316 | | E(HARM)=0.000 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=3.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12690.850 E(kin)=2231.732 temperature=152.176 | | Etotal =-14922.582 grad(E)=20.174 E(BOND)=1119.511 E(ANGL)=760.760 | | E(DIHE)=2284.039 E(IMPR)=197.379 E(VDW )=1121.430 E(ELEC)=-20454.301 | | E(HARM)=0.000 E(CDIH)=9.121 E(NCS )=0.000 E(NOE )=39.480 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.668 E(kin)=37.185 temperature=2.536 | | Etotal =106.629 grad(E)=0.384 E(BOND)=27.483 E(ANGL)=27.353 | | E(DIHE)=11.421 E(IMPR)=7.085 E(VDW )=38.428 E(ELEC)=88.190 | | E(HARM)=0.000 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=3.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12842.108 E(kin)=2206.217 temperature=150.436 | | Etotal =-15048.325 grad(E)=19.751 E(BOND)=1140.091 E(ANGL)=749.423 | | E(DIHE)=2283.205 E(IMPR)=190.875 E(VDW )=1179.974 E(ELEC)=-20634.021 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=36.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12837.920 E(kin)=2202.926 temperature=150.212 | | Etotal =-15040.847 grad(E)=19.871 E(BOND)=1109.245 E(ANGL)=743.498 | | E(DIHE)=2277.476 E(IMPR)=187.882 E(VDW )=1204.855 E(ELEC)=-20606.944 | | E(HARM)=0.000 E(CDIH)=7.454 E(NCS )=0.000 E(NOE )=35.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.063 E(kin)=13.979 temperature=0.953 | | Etotal =16.930 grad(E)=0.158 E(BOND)=20.803 E(ANGL)=15.914 | | E(DIHE)=6.492 E(IMPR)=5.342 E(VDW )=20.299 E(ELEC)=28.338 | | E(HARM)=0.000 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=3.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12739.873 E(kin)=2222.130 temperature=151.521 | | Etotal =-14962.003 grad(E)=20.073 E(BOND)=1116.089 E(ANGL)=755.006 | | E(DIHE)=2281.851 E(IMPR)=194.213 E(VDW )=1149.238 E(ELEC)=-20505.182 | | E(HARM)=0.000 E(CDIH)=8.565 E(NCS )=0.000 E(NOE )=38.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.977 E(kin)=34.225 temperature=2.334 | | Etotal =103.844 grad(E)=0.357 E(BOND)=25.908 E(ANGL)=25.484 | | E(DIHE)=10.516 E(IMPR)=7.939 E(VDW )=51.657 E(ELEC)=103.104 | | E(HARM)=0.000 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=3.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12877.292 E(kin)=2182.840 temperature=148.842 | | Etotal =-15060.131 grad(E)=19.584 E(BOND)=1100.033 E(ANGL)=760.877 | | E(DIHE)=2282.360 E(IMPR)=198.985 E(VDW )=1209.552 E(ELEC)=-20656.687 | | E(HARM)=0.000 E(CDIH)=9.034 E(NCS )=0.000 E(NOE )=35.716 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12859.714 E(kin)=2203.490 temperature=150.250 | | Etotal =-15063.204 grad(E)=19.800 E(BOND)=1095.443 E(ANGL)=750.507 | | E(DIHE)=2281.926 E(IMPR)=194.649 E(VDW )=1191.405 E(ELEC)=-20619.609 | | E(HARM)=0.000 E(CDIH)=9.192 E(NCS )=0.000 E(NOE )=33.282 | | 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)=16.190 E(kin)=14.347 temperature=0.978 | | Etotal =20.728 grad(E)=0.179 E(BOND)=17.825 E(ANGL)=19.520 | | E(DIHE)=4.701 E(IMPR)=5.590 E(VDW )=20.513 E(ELEC)=25.489 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=2.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12769.833 E(kin)=2217.470 temperature=151.203 | | Etotal =-14987.303 grad(E)=20.005 E(BOND)=1110.927 E(ANGL)=753.881 | | E(DIHE)=2281.870 E(IMPR)=194.322 E(VDW )=1159.780 E(ELEC)=-20533.788 | | E(HARM)=0.000 E(CDIH)=8.722 E(NCS )=0.000 E(NOE )=36.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.572 E(kin)=31.546 temperature=2.151 | | Etotal =100.575 grad(E)=0.343 E(BOND)=25.744 E(ANGL)=24.210 | | E(DIHE)=9.405 E(IMPR)=7.424 E(VDW )=49.395 E(ELEC)=102.909 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=4.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 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: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 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: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 95 atoms have been selected out of 4920 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : 0.01039 -0.01283 0.01663 ang. mom. [amu A/ps] : 259339.46259 39456.30380 -46785.98333 kin. ener. [Kcal/mol] : 0.16149 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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)=-13187.351 E(kin)=1834.571 temperature=125.095 | | Etotal =-15021.922 grad(E)=19.806 E(BOND)=1100.033 E(ANGL)=794.319 | | E(DIHE)=2282.360 E(IMPR)=203.752 E(VDW )=1209.552 E(ELEC)=-20656.687 | | E(HARM)=0.000 E(CDIH)=9.034 E(NCS )=0.000 E(NOE )=35.716 | | 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 649057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13606.072 E(kin)=1847.965 temperature=126.008 | | Etotal =-15454.038 grad(E)=17.917 E(BOND)=1037.159 E(ANGL)=665.652 | | E(DIHE)=2279.234 E(IMPR)=195.232 E(VDW )=1210.137 E(ELEC)=-20877.800 | | E(HARM)=0.000 E(CDIH)=8.090 E(NCS )=0.000 E(NOE )=28.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13445.627 E(kin)=1883.783 temperature=128.450 | | Etotal =-15329.410 grad(E)=18.377 E(BOND)=1025.370 E(ANGL)=703.973 | | E(DIHE)=2278.903 E(IMPR)=187.794 E(VDW )=1162.280 E(ELEC)=-20731.856 | | E(HARM)=0.000 E(CDIH)=8.100 E(NCS )=0.000 E(NOE )=36.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.658 E(kin)=27.102 temperature=1.848 | | Etotal =106.715 grad(E)=0.343 E(BOND)=28.473 E(ANGL)=39.084 | | E(DIHE)=5.239 E(IMPR)=8.519 E(VDW )=27.004 E(ELEC)=67.423 | | E(HARM)=0.000 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=3.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13676.148 E(kin)=1844.027 temperature=125.739 | | Etotal =-15520.174 grad(E)=17.721 E(BOND)=1031.620 E(ANGL)=657.023 | | E(DIHE)=2276.036 E(IMPR)=176.099 E(VDW )=1275.535 E(ELEC)=-20984.144 | | E(HARM)=0.000 E(CDIH)=8.267 E(NCS )=0.000 E(NOE )=39.390 | | 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)=-13640.116 E(kin)=1841.730 temperature=125.583 | | Etotal =-15481.846 grad(E)=17.937 E(BOND)=1017.189 E(ANGL)=659.529 | | E(DIHE)=2282.005 E(IMPR)=176.354 E(VDW )=1254.820 E(ELEC)=-20915.331 | | E(HARM)=0.000 E(CDIH)=8.059 E(NCS )=0.000 E(NOE )=35.529 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.280 E(kin)=11.902 temperature=0.812 | | Etotal =26.500 grad(E)=0.165 E(BOND)=16.316 E(ANGL)=9.679 | | E(DIHE)=3.292 E(IMPR)=7.739 E(VDW )=18.732 E(ELEC)=33.313 | | E(HARM)=0.000 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=4.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13542.872 E(kin)=1862.757 temperature=127.017 | | Etotal =-15405.628 grad(E)=18.157 E(BOND)=1021.279 E(ANGL)=681.751 | | E(DIHE)=2280.454 E(IMPR)=182.074 E(VDW )=1208.550 E(ELEC)=-20823.593 | | E(HARM)=0.000 E(CDIH)=8.080 E(NCS )=0.000 E(NOE )=35.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.224 E(kin)=29.669 temperature=2.023 | | Etotal =108.878 grad(E)=0.348 E(BOND)=23.563 E(ANGL)=36.117 | | E(DIHE)=4.642 E(IMPR)=9.948 E(VDW )=51.778 E(ELEC)=106.036 | | E(HARM)=0.000 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=4.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13672.771 E(kin)=1823.575 temperature=124.345 | | Etotal =-15496.346 grad(E)=17.959 E(BOND)=1029.011 E(ANGL)=647.730 | | E(DIHE)=2282.458 E(IMPR)=178.979 E(VDW )=1226.978 E(ELEC)=-20908.953 | | E(HARM)=0.000 E(CDIH)=8.129 E(NCS )=0.000 E(NOE )=39.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13671.584 E(kin)=1832.385 temperature=124.946 | | Etotal =-15503.968 grad(E)=17.863 E(BOND)=1009.121 E(ANGL)=652.086 | | E(DIHE)=2275.298 E(IMPR)=176.815 E(VDW )=1248.312 E(ELEC)=-20909.923 | | E(HARM)=0.000 E(CDIH)=7.125 E(NCS )=0.000 E(NOE )=37.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.780 E(kin)=7.917 temperature=0.540 | | Etotal =8.188 grad(E)=0.105 E(BOND)=16.734 E(ANGL)=11.926 | | E(DIHE)=3.220 E(IMPR)=4.738 E(VDW )=19.960 E(ELEC)=28.453 | | E(HARM)=0.000 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=2.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13585.776 E(kin)=1852.633 temperature=126.326 | | Etotal =-15438.408 grad(E)=18.059 E(BOND)=1017.226 E(ANGL)=671.863 | | E(DIHE)=2278.735 E(IMPR)=180.321 E(VDW )=1221.804 E(ELEC)=-20852.370 | | E(HARM)=0.000 E(CDIH)=7.761 E(NCS )=0.000 E(NOE )=36.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.574 E(kin)=28.508 temperature=1.944 | | Etotal =100.371 grad(E)=0.322 E(BOND)=22.278 E(ANGL)=33.355 | | E(DIHE)=4.871 E(IMPR)=8.922 E(VDW )=47.660 E(ELEC)=97.066 | | E(HARM)=0.000 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=3.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13649.441 E(kin)=1854.768 temperature=126.472 | | Etotal =-15504.209 grad(E)=17.838 E(BOND)=1013.000 E(ANGL)=664.578 | | E(DIHE)=2288.080 E(IMPR)=169.557 E(VDW )=1193.285 E(ELEC)=-20879.077 | | E(HARM)=0.000 E(CDIH)=11.719 E(NCS )=0.000 E(NOE )=34.648 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13655.241 E(kin)=1831.209 temperature=124.865 | | Etotal =-15486.450 grad(E)=17.880 E(BOND)=1006.869 E(ANGL)=658.238 | | E(DIHE)=2287.282 E(IMPR)=179.503 E(VDW )=1208.801 E(ELEC)=-20873.185 | | E(HARM)=0.000 E(CDIH)=8.084 E(NCS )=0.000 E(NOE )=37.959 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.768 E(kin)=13.161 temperature=0.897 | | Etotal =17.819 grad(E)=0.089 E(BOND)=19.429 E(ANGL)=13.943 | | E(DIHE)=2.614 E(IMPR)=7.599 E(VDW )=11.840 E(ELEC)=28.177 | | E(HARM)=0.000 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=1.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13603.142 E(kin)=1847.277 temperature=125.961 | | Etotal =-15450.419 grad(E)=18.014 E(BOND)=1014.637 E(ANGL)=668.457 | | E(DIHE)=2280.872 E(IMPR)=180.116 E(VDW )=1218.553 E(ELEC)=-20857.574 | | E(HARM)=0.000 E(CDIH)=7.842 E(NCS )=0.000 E(NOE )=36.678 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.242 E(kin)=27.182 temperature=1.853 | | Etotal =89.821 grad(E)=0.293 E(BOND)=22.062 E(ANGL)=30.296 | | E(DIHE)=5.762 E(IMPR)=8.618 E(VDW )=42.075 E(ELEC)=85.709 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=3.493 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 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: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 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: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 95 atoms have been selected out of 4920 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : -0.01961 -0.00278 -0.01355 ang. mom. [amu A/ps] : -18640.73458 3011.56127 -32842.38134 kin. ener. [Kcal/mol] : 0.16931 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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)=-14026.626 E(kin)=1451.775 temperature=98.993 | | Etotal =-15478.400 grad(E)=17.965 E(BOND)=1013.000 E(ANGL)=690.387 | | E(DIHE)=2288.080 E(IMPR)=169.557 E(VDW )=1193.285 E(ELEC)=-20879.077 | | E(HARM)=0.000 E(CDIH)=11.719 E(NCS )=0.000 E(NOE )=34.648 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14415.365 E(kin)=1498.773 temperature=102.197 | | Etotal =-15914.137 grad(E)=16.371 E(BOND)=939.955 E(ANGL)=573.450 | | E(DIHE)=2277.508 E(IMPR)=161.739 E(VDW )=1212.752 E(ELEC)=-21121.178 | | E(HARM)=0.000 E(CDIH)=6.899 E(NCS )=0.000 E(NOE )=34.737 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14250.818 E(kin)=1514.828 temperature=103.292 | | Etotal =-15765.646 grad(E)=16.753 E(BOND)=941.641 E(ANGL)=601.658 | | E(DIHE)=2285.764 E(IMPR)=166.617 E(VDW )=1167.274 E(ELEC)=-20971.871 | | E(HARM)=0.000 E(CDIH)=7.938 E(NCS )=0.000 E(NOE )=35.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.333 E(kin)=20.438 temperature=1.394 | | Etotal =112.693 grad(E)=0.379 E(BOND)=26.168 E(ANGL)=26.739 | | E(DIHE)=4.746 E(IMPR)=5.416 E(VDW )=18.975 E(ELEC)=87.292 | | E(HARM)=0.000 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=0.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14467.154 E(kin)=1469.058 temperature=100.171 | | Etotal =-15936.212 grad(E)=16.066 E(BOND)=942.371 E(ANGL)=583.071 | | E(DIHE)=2261.673 E(IMPR)=164.582 E(VDW )=1402.135 E(ELEC)=-21336.312 | | E(HARM)=0.000 E(CDIH)=8.121 E(NCS )=0.000 E(NOE )=38.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14457.481 E(kin)=1471.689 temperature=100.351 | | Etotal =-15929.171 grad(E)=16.188 E(BOND)=926.963 E(ANGL)=583.326 | | E(DIHE)=2267.290 E(IMPR)=159.273 E(VDW )=1313.734 E(ELEC)=-21223.957 | | E(HARM)=0.000 E(CDIH)=7.637 E(NCS )=0.000 E(NOE )=36.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.895 E(kin)=12.518 temperature=0.854 | | Etotal =10.377 grad(E)=0.131 E(BOND)=20.935 E(ANGL)=8.721 | | E(DIHE)=3.892 E(IMPR)=4.116 E(VDW )=52.977 E(ELEC)=64.225 | | E(HARM)=0.000 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=1.545 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14354.150 E(kin)=1493.259 temperature=101.821 | | Etotal =-15847.408 grad(E)=16.470 E(BOND)=934.302 E(ANGL)=592.492 | | E(DIHE)=2276.527 E(IMPR)=162.945 E(VDW )=1240.504 E(ELEC)=-21097.914 | | E(HARM)=0.000 E(CDIH)=7.787 E(NCS )=0.000 E(NOE )=35.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.890 E(kin)=27.431 temperature=1.870 | | Etotal =114.406 grad(E)=0.400 E(BOND)=24.807 E(ANGL)=21.898 | | E(DIHE)=10.206 E(IMPR)=6.051 E(VDW )=83.342 E(ELEC)=147.510 | | E(HARM)=0.000 E(CDIH)=1.323 E(NCS )=0.000 E(NOE )=1.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14494.402 E(kin)=1485.822 temperature=101.314 | | Etotal =-15980.223 grad(E)=15.934 E(BOND)=919.546 E(ANGL)=575.774 | | E(DIHE)=2272.574 E(IMPR)=163.931 E(VDW )=1312.523 E(ELEC)=-21261.270 | | E(HARM)=0.000 E(CDIH)=7.495 E(NCS )=0.000 E(NOE )=29.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14485.479 E(kin)=1470.520 temperature=100.271 | | Etotal =-15955.999 grad(E)=16.130 E(BOND)=928.530 E(ANGL)=574.828 | | E(DIHE)=2266.985 E(IMPR)=157.383 E(VDW )=1368.653 E(ELEC)=-21296.495 | | E(HARM)=0.000 E(CDIH)=7.660 E(NCS )=0.000 E(NOE )=36.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.457 E(kin)=12.612 temperature=0.860 | | Etotal =14.301 grad(E)=0.133 E(BOND)=18.739 E(ANGL)=8.504 | | E(DIHE)=5.136 E(IMPR)=4.535 E(VDW )=34.395 E(ELEC)=29.383 | | E(HARM)=0.000 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=4.214 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14397.926 E(kin)=1485.679 temperature=101.305 | | Etotal =-15883.605 grad(E)=16.357 E(BOND)=932.378 E(ANGL)=586.604 | | E(DIHE)=2273.347 E(IMPR)=161.091 E(VDW )=1283.220 E(ELEC)=-21164.108 | | E(HARM)=0.000 E(CDIH)=7.745 E(NCS )=0.000 E(NOE )=36.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.201 E(kin)=25.876 temperature=1.764 | | Etotal =106.838 grad(E)=0.372 E(BOND)=23.124 E(ANGL)=20.326 | | E(DIHE)=9.923 E(IMPR)=6.176 E(VDW )=93.136 E(ELEC)=153.483 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=2.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14484.751 E(kin)=1461.961 temperature=99.687 | | Etotal =-15946.713 grad(E)=16.279 E(BOND)=940.172 E(ANGL)=598.550 | | E(DIHE)=2268.345 E(IMPR)=166.207 E(VDW )=1326.941 E(ELEC)=-21285.397 | | E(HARM)=0.000 E(CDIH)=7.986 E(NCS )=0.000 E(NOE )=30.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14494.505 E(kin)=1464.953 temperature=99.891 | | Etotal =-15959.457 grad(E)=16.127 E(BOND)=921.569 E(ANGL)=589.236 | | E(DIHE)=2274.028 E(IMPR)=161.671 E(VDW )=1290.989 E(ELEC)=-21239.526 | | E(HARM)=0.000 E(CDIH)=7.447 E(NCS )=0.000 E(NOE )=35.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.934 E(kin)=10.296 temperature=0.702 | | Etotal =11.153 grad(E)=0.125 E(BOND)=21.488 E(ANGL)=13.647 | | E(DIHE)=3.824 E(IMPR)=4.953 E(VDW )=19.812 E(ELEC)=29.048 | | E(HARM)=0.000 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=2.823 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14422.071 E(kin)=1480.497 temperature=100.951 | | Etotal =-15902.568 grad(E)=16.300 E(BOND)=929.676 E(ANGL)=587.262 | | E(DIHE)=2273.517 E(IMPR)=161.236 E(VDW )=1285.163 E(ELEC)=-21182.962 | | E(HARM)=0.000 E(CDIH)=7.670 E(NCS )=0.000 E(NOE )=35.870 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.856 E(kin)=24.682 temperature=1.683 | | Etotal =98.340 grad(E)=0.343 E(BOND)=23.203 E(ANGL)=18.913 | | E(DIHE)=8.809 E(IMPR)=5.899 E(VDW )=81.334 E(ELEC)=137.642 | | E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=2.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 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: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 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: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 95 atoms have been selected out of 4920 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : -0.00498 -0.00999 -0.00369 ang. mom. [amu A/ps] : -85382.43184 -23483.52498 31234.35591 kin. ener. [Kcal/mol] : 0.04066 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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)=-14856.266 E(kin)=1090.446 temperature=74.355 | | Etotal =-15946.713 grad(E)=16.279 E(BOND)=940.172 E(ANGL)=598.550 | | E(DIHE)=2268.345 E(IMPR)=166.207 E(VDW )=1326.941 E(ELEC)=-21285.397 | | E(HARM)=0.000 E(CDIH)=7.986 E(NCS )=0.000 E(NOE )=30.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15235.472 E(kin)=1121.182 temperature=76.450 | | Etotal =-16356.653 grad(E)=14.144 E(BOND)=853.689 E(ANGL)=509.405 | | E(DIHE)=2271.057 E(IMPR)=138.905 E(VDW )=1364.403 E(ELEC)=-21533.591 | | E(HARM)=0.000 E(CDIH)=6.507 E(NCS )=0.000 E(NOE )=32.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15095.240 E(kin)=1146.230 temperature=78.158 | | Etotal =-16241.470 grad(E)=14.646 E(BOND)=862.228 E(ANGL)=532.404 | | E(DIHE)=2271.489 E(IMPR)=143.344 E(VDW )=1302.198 E(ELEC)=-21391.316 | | E(HARM)=0.000 E(CDIH)=6.347 E(NCS )=0.000 E(NOE )=31.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.797 E(kin)=27.203 temperature=1.855 | | Etotal =100.547 grad(E)=0.420 E(BOND)=22.181 E(ANGL)=25.590 | | E(DIHE)=2.620 E(IMPR)=4.447 E(VDW )=31.502 E(ELEC)=83.724 | | E(HARM)=0.000 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=0.952 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15291.281 E(kin)=1111.444 temperature=75.786 | | Etotal =-16402.725 grad(E)=13.912 E(BOND)=851.060 E(ANGL)=494.871 | | E(DIHE)=2260.062 E(IMPR)=134.756 E(VDW )=1415.046 E(ELEC)=-21596.752 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=32.498 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15272.178 E(kin)=1106.346 temperature=75.439 | | Etotal =-16378.524 grad(E)=14.102 E(BOND)=849.203 E(ANGL)=500.737 | | E(DIHE)=2264.751 E(IMPR)=135.704 E(VDW )=1417.323 E(ELEC)=-21587.656 | | E(HARM)=0.000 E(CDIH)=6.476 E(NCS )=0.000 E(NOE )=34.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.820 E(kin)=9.639 temperature=0.657 | | Etotal =13.563 grad(E)=0.175 E(BOND)=21.426 E(ANGL)=7.746 | | E(DIHE)=3.848 E(IMPR)=3.472 E(VDW )=19.953 E(ELEC)=34.297 | | E(HARM)=0.000 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=1.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15183.709 E(kin)=1126.288 temperature=76.799 | | Etotal =-16309.997 grad(E)=14.374 E(BOND)=855.716 E(ANGL)=516.571 | | E(DIHE)=2268.120 E(IMPR)=139.524 E(VDW )=1359.760 E(ELEC)=-21489.486 | | E(HARM)=0.000 E(CDIH)=6.411 E(NCS )=0.000 E(NOE )=33.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.873 E(kin)=28.533 temperature=1.946 | | Etotal =99.211 grad(E)=0.422 E(BOND)=22.759 E(ANGL)=24.660 | | E(DIHE)=4.710 E(IMPR)=5.523 E(VDW )=63.314 E(ELEC)=117.176 | | E(HARM)=0.000 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=2.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15305.210 E(kin)=1102.006 temperature=75.143 | | Etotal =-16407.216 grad(E)=13.840 E(BOND)=829.462 E(ANGL)=488.316 | | E(DIHE)=2262.462 E(IMPR)=137.493 E(VDW )=1379.428 E(ELEC)=-21539.079 | | E(HARM)=0.000 E(CDIH)=6.283 E(NCS )=0.000 E(NOE )=28.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15303.756 E(kin)=1101.372 temperature=75.100 | | Etotal =-16405.128 grad(E)=13.998 E(BOND)=843.999 E(ANGL)=493.499 | | E(DIHE)=2259.351 E(IMPR)=136.193 E(VDW )=1385.735 E(ELEC)=-21564.114 | | E(HARM)=0.000 E(CDIH)=7.231 E(NCS )=0.000 E(NOE )=32.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.300 E(kin)=8.484 temperature=0.578 | | Etotal =9.134 grad(E)=0.144 E(BOND)=18.425 E(ANGL)=9.318 | | E(DIHE)=2.832 E(IMPR)=3.509 E(VDW )=14.647 E(ELEC)=24.244 | | E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=2.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15223.725 E(kin)=1117.982 temperature=76.232 | | Etotal =-16341.707 grad(E)=14.248 E(BOND)=851.810 E(ANGL)=508.880 | | E(DIHE)=2265.197 E(IMPR)=138.413 E(VDW )=1368.418 E(ELEC)=-21514.362 | | E(HARM)=0.000 E(CDIH)=6.685 E(NCS )=0.000 E(NOE )=33.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.243 E(kin)=26.546 temperature=1.810 | | Etotal =92.740 grad(E)=0.396 E(BOND)=22.113 E(ANGL)=23.509 | | E(DIHE)=5.878 E(IMPR)=5.187 E(VDW )=53.795 E(ELEC)=102.894 | | E(HARM)=0.000 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=2.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15279.720 E(kin)=1078.392 temperature=73.533 | | Etotal =-16358.111 grad(E)=14.230 E(BOND)=845.601 E(ANGL)=524.653 | | E(DIHE)=2274.694 E(IMPR)=129.186 E(VDW )=1391.861 E(ELEC)=-21560.198 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=30.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15299.002 E(kin)=1096.543 temperature=74.770 | | Etotal =-16395.545 grad(E)=14.025 E(BOND)=839.935 E(ANGL)=500.123 | | E(DIHE)=2268.603 E(IMPR)=136.692 E(VDW )=1362.809 E(ELEC)=-21541.079 | | E(HARM)=0.000 E(CDIH)=6.778 E(NCS )=0.000 E(NOE )=30.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.699 E(kin)=6.099 temperature=0.416 | | Etotal =11.529 grad(E)=0.073 E(BOND)=19.199 E(ANGL)=13.775 | | E(DIHE)=6.461 E(IMPR)=6.036 E(VDW )=11.636 E(ELEC)=22.173 | | E(HARM)=0.000 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=1.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15242.544 E(kin)=1112.623 temperature=75.867 | | Etotal =-16355.167 grad(E)=14.193 E(BOND)=848.841 E(ANGL)=506.691 | | E(DIHE)=2266.048 E(IMPR)=137.983 E(VDW )=1367.016 E(ELEC)=-21521.041 | | E(HARM)=0.000 E(CDIH)=6.708 E(NCS )=0.000 E(NOE )=32.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.045 E(kin)=24.980 temperature=1.703 | | Etotal =83.829 grad(E)=0.358 E(BOND)=22.030 E(ANGL)=21.825 | | E(DIHE)=6.207 E(IMPR)=5.463 E(VDW )=47.013 E(ELEC)=90.538 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=2.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 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: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 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: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 95 atoms have been selected out of 4920 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : 0.01086 -0.00410 0.00559 ang. mom. [amu A/ps] : 6862.81998 79435.42042 59082.46681 kin. ener. [Kcal/mol] : 0.04879 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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)=-15624.087 E(kin)=734.024 temperature=50.051 | | Etotal =-16358.111 grad(E)=14.230 E(BOND)=845.601 E(ANGL)=524.653 | | E(DIHE)=2274.694 E(IMPR)=129.186 E(VDW )=1391.861 E(ELEC)=-21560.198 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=30.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16033.900 E(kin)=745.977 temperature=50.866 | | Etotal =-16779.877 grad(E)=11.532 E(BOND)=746.773 E(ANGL)=415.949 | | E(DIHE)=2260.292 E(IMPR)=113.434 E(VDW )=1408.195 E(ELEC)=-21762.049 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=31.131 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15888.291 E(kin)=782.943 temperature=53.387 | | Etotal =-16671.234 grad(E)=12.057 E(BOND)=767.068 E(ANGL)=433.496 | | E(DIHE)=2264.962 E(IMPR)=124.816 E(VDW )=1374.324 E(ELEC)=-21674.475 | | E(HARM)=0.000 E(CDIH)=6.288 E(NCS )=0.000 E(NOE )=32.286 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.580 E(kin)=29.733 temperature=2.027 | | Etotal =103.055 grad(E)=0.553 E(BOND)=16.201 E(ANGL)=21.934 | | E(DIHE)=6.368 E(IMPR)=4.693 E(VDW )=16.620 E(ELEC)=70.910 | | E(HARM)=0.000 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=3.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16082.735 E(kin)=735.554 temperature=50.155 | | Etotal =-16818.289 grad(E)=11.166 E(BOND)=749.750 E(ANGL)=415.892 | | E(DIHE)=2263.228 E(IMPR)=112.841 E(VDW )=1459.849 E(ELEC)=-21859.874 | | E(HARM)=0.000 E(CDIH)=7.364 E(NCS )=0.000 E(NOE )=32.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16065.604 E(kin)=738.743 temperature=50.373 | | Etotal =-16804.347 grad(E)=11.399 E(BOND)=754.444 E(ANGL)=416.638 | | E(DIHE)=2259.868 E(IMPR)=115.817 E(VDW )=1437.428 E(ELEC)=-21826.700 | | E(HARM)=0.000 E(CDIH)=6.739 E(NCS )=0.000 E(NOE )=31.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.421 E(kin)=8.311 temperature=0.567 | | Etotal =13.996 grad(E)=0.197 E(BOND)=10.282 E(ANGL)=7.098 | | E(DIHE)=2.616 E(IMPR)=2.142 E(VDW )=15.611 E(ELEC)=34.179 | | E(HARM)=0.000 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=1.026 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15976.948 E(kin)=760.843 temperature=51.880 | | Etotal =-16737.791 grad(E)=11.728 E(BOND)=760.756 E(ANGL)=425.067 | | E(DIHE)=2262.415 E(IMPR)=120.317 E(VDW )=1405.876 E(ELEC)=-21750.588 | | E(HARM)=0.000 E(CDIH)=6.514 E(NCS )=0.000 E(NOE )=31.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.393 E(kin)=31.064 temperature=2.118 | | Etotal =99.186 grad(E)=0.530 E(BOND)=14.964 E(ANGL)=18.352 | | E(DIHE)=5.494 E(IMPR)=5.792 E(VDW )=35.433 E(ELEC)=94.294 | | E(HARM)=0.000 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=2.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16082.599 E(kin)=738.200 temperature=50.336 | | Etotal =-16820.800 grad(E)=11.384 E(BOND)=740.386 E(ANGL)=414.782 | | E(DIHE)=2263.755 E(IMPR)=125.819 E(VDW )=1435.419 E(ELEC)=-21838.283 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=32.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16079.287 E(kin)=733.678 temperature=50.028 | | Etotal =-16812.965 grad(E)=11.357 E(BOND)=754.320 E(ANGL)=415.474 | | E(DIHE)=2264.766 E(IMPR)=114.597 E(VDW )=1462.849 E(ELEC)=-21864.248 | | E(HARM)=0.000 E(CDIH)=6.536 E(NCS )=0.000 E(NOE )=32.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.208 E(kin)=7.414 temperature=0.506 | | Etotal =8.228 grad(E)=0.129 E(BOND)=8.263 E(ANGL)=6.896 | | E(DIHE)=2.214 E(IMPR)=4.102 E(VDW )=9.295 E(ELEC)=12.691 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=1.298 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16011.061 E(kin)=751.788 temperature=51.262 | | Etotal =-16762.849 grad(E)=11.604 E(BOND)=758.611 E(ANGL)=421.869 | | E(DIHE)=2263.199 E(IMPR)=118.410 E(VDW )=1424.867 E(ELEC)=-21788.474 | | E(HARM)=0.000 E(CDIH)=6.521 E(NCS )=0.000 E(NOE )=32.148 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.945 E(kin)=28.734 temperature=1.959 | | Etotal =88.526 grad(E)=0.472 E(BOND)=13.463 E(ANGL)=16.150 | | E(DIHE)=4.794 E(IMPR)=5.937 E(VDW )=39.839 E(ELEC)=94.085 | | E(HARM)=0.000 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=2.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16048.129 E(kin)=727.059 temperature=49.576 | | Etotal =-16775.188 grad(E)=11.684 E(BOND)=753.225 E(ANGL)=436.486 | | E(DIHE)=2266.393 E(IMPR)=118.458 E(VDW )=1392.589 E(ELEC)=-21782.077 | | E(HARM)=0.000 E(CDIH)=7.903 E(NCS )=0.000 E(NOE )=31.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16065.498 E(kin)=728.874 temperature=49.700 | | Etotal =-16794.372 grad(E)=11.414 E(BOND)=751.411 E(ANGL)=425.207 | | E(DIHE)=2263.260 E(IMPR)=119.807 E(VDW )=1381.557 E(ELEC)=-21774.062 | | E(HARM)=0.000 E(CDIH)=6.820 E(NCS )=0.000 E(NOE )=31.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.125 E(kin)=4.939 temperature=0.337 | | Etotal =12.481 grad(E)=0.120 E(BOND)=8.076 E(ANGL)=8.661 | | E(DIHE)=2.322 E(IMPR)=2.669 E(VDW )=19.560 E(ELEC)=27.884 | | E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=0.971 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16024.670 E(kin)=746.060 temperature=50.872 | | Etotal =-16770.730 grad(E)=11.557 E(BOND)=756.811 E(ANGL)=422.704 | | E(DIHE)=2263.214 E(IMPR)=118.759 E(VDW )=1414.040 E(ELEC)=-21784.871 | | E(HARM)=0.000 E(CDIH)=6.596 E(NCS )=0.000 E(NOE )=32.018 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.637 E(kin)=26.903 temperature=1.834 | | Etotal =78.121 grad(E)=0.422 E(BOND)=12.726 E(ANGL)=14.713 | | E(DIHE)=4.311 E(IMPR)=5.346 E(VDW )=40.468 E(ELEC)=82.900 | | E(HARM)=0.000 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=1.870 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 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: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 SELRPN: 849 atoms have been selected out of 4920 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 SELRPN: 4920 atoms have been selected out of 4920 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 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: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 SELRPN: 5 atoms have been selected out of 4920 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: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 SELRPN: 7 atoms have been selected out of 4920 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 SELRPN: 6 atoms have been selected out of 4920 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 95 atoms have been selected out of 4920 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 SELRPN: 102 atoms have been selected out of 4920 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4920 atoms have been selected out of 4920 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= 14760 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 velocity [A/ps] : -0.01216 -0.00458 0.00200 ang. mom. [amu A/ps] : 18736.85655 16513.66213 22790.70545 kin. ener. [Kcal/mol] : 0.05079 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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)=-16410.496 E(kin)=364.693 temperature=24.867 | | Etotal =-16775.188 grad(E)=11.684 E(BOND)=753.225 E(ANGL)=436.486 | | E(DIHE)=2266.393 E(IMPR)=118.458 E(VDW )=1392.589 E(ELEC)=-21782.077 | | E(HARM)=0.000 E(CDIH)=7.903 E(NCS )=0.000 E(NOE )=31.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16810.746 E(kin)=381.050 temperature=25.983 | | Etotal =-17191.795 grad(E)=8.157 E(BOND)=665.172 E(ANGL)=347.154 | | E(DIHE)=2258.617 E(IMPR)=96.637 E(VDW )=1444.644 E(ELEC)=-22041.320 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=32.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16666.578 E(kin)=415.420 temperature=28.326 | | Etotal =-17081.998 grad(E)=8.830 E(BOND)=674.575 E(ANGL)=358.072 | | E(DIHE)=2260.090 E(IMPR)=102.406 E(VDW )=1381.511 E(ELEC)=-21896.528 | | E(HARM)=0.000 E(CDIH)=5.787 E(NCS )=0.000 E(NOE )=32.088 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.300 E(kin)=28.293 temperature=1.929 | | Etotal =100.110 grad(E)=0.748 E(BOND)=15.205 E(ANGL)=19.634 | | E(DIHE)=1.744 E(IMPR)=4.705 E(VDW )=27.551 E(ELEC)=80.199 | | E(HARM)=0.000 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=0.786 | | 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 660990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16850.331 E(kin)=368.705 temperature=25.141 | | Etotal =-17219.036 grad(E)=7.819 E(BOND)=670.592 E(ANGL)=337.394 | | E(DIHE)=2251.249 E(IMPR)=95.128 E(VDW )=1525.810 E(ELEC)=-22136.322 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=31.457 | | 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)=-16835.180 E(kin)=371.076 temperature=25.303 | | Etotal =-17206.256 grad(E)=7.980 E(BOND)=664.380 E(ANGL)=339.379 | | E(DIHE)=2256.571 E(IMPR)=96.476 E(VDW )=1505.862 E(ELEC)=-22106.519 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=31.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.472 E(kin)=7.986 temperature=0.545 | | Etotal =11.089 grad(E)=0.266 E(BOND)=7.766 E(ANGL)=6.099 | | E(DIHE)=2.454 E(IMPR)=1.487 E(VDW )=24.674 E(ELEC)=30.539 | | E(HARM)=0.000 E(CDIH)=0.710 E(NCS )=0.000 E(NOE )=0.433 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16750.879 E(kin)=393.248 temperature=26.815 | | Etotal =-17144.127 grad(E)=8.405 E(BOND)=669.477 E(ANGL)=348.726 | | E(DIHE)=2258.331 E(IMPR)=99.441 E(VDW )=1443.687 E(ELEC)=-22001.523 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=31.970 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.955 E(kin)=30.393 temperature=2.072 | | Etotal =94.512 grad(E)=0.704 E(BOND)=13.105 E(ANGL)=17.283 | | E(DIHE)=2.762 E(IMPR)=4.579 E(VDW )=67.451 E(ELEC)=121.270 | | E(HARM)=0.000 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=0.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16851.548 E(kin)=376.881 temperature=25.699 | | Etotal =-17228.429 grad(E)=7.751 E(BOND)=652.561 E(ANGL)=325.653 | | E(DIHE)=2255.322 E(IMPR)=94.055 E(VDW )=1477.607 E(ELEC)=-22068.649 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=29.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16853.037 E(kin)=367.024 temperature=25.026 | | Etotal =-17220.061 grad(E)=7.889 E(BOND)=661.628 E(ANGL)=336.874 | | E(DIHE)=2251.819 E(IMPR)=96.539 E(VDW )=1499.347 E(ELEC)=-22103.437 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=31.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.838 E(kin)=6.146 temperature=0.419 | | Etotal =6.002 grad(E)=0.146 E(BOND)=6.774 E(ANGL)=4.468 | | E(DIHE)=1.902 E(IMPR)=1.609 E(VDW )=17.856 E(ELEC)=23.306 | | E(HARM)=0.000 E(CDIH)=0.807 E(NCS )=0.000 E(NOE )=1.545 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16784.932 E(kin)=384.507 temperature=26.219 | | Etotal =-17169.438 grad(E)=8.233 E(BOND)=666.861 E(ANGL)=344.775 | | E(DIHE)=2256.160 E(IMPR)=98.474 E(VDW )=1462.240 E(ELEC)=-22035.494 | | E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=31.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.880 E(kin)=27.950 temperature=1.906 | | Etotal =85.137 grad(E)=0.630 E(BOND)=11.978 E(ANGL)=15.395 | | E(DIHE)=3.964 E(IMPR)=4.088 E(VDW )=61.870 E(ELEC)=110.875 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=1.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16813.113 E(kin)=355.952 temperature=24.271 | | Etotal =-17169.065 grad(E)=8.337 E(BOND)=663.191 E(ANGL)=344.542 | | E(DIHE)=2259.632 E(IMPR)=99.911 E(VDW )=1442.526 E(ELEC)=-22014.087 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=29.727 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16839.794 E(kin)=361.592 temperature=24.656 | | Etotal =-17201.387 grad(E)=7.968 E(BOND)=655.969 E(ANGL)=335.051 | | E(DIHE)=2258.477 E(IMPR)=99.333 E(VDW )=1447.756 E(ELEC)=-22034.420 | | E(HARM)=0.000 E(CDIH)=5.778 E(NCS )=0.000 E(NOE )=30.670 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.905 E(kin)=4.539 temperature=0.309 | | Etotal =15.024 grad(E)=0.116 E(BOND)=4.631 E(ANGL)=6.157 | | E(DIHE)=1.726 E(IMPR)=2.064 E(VDW )=12.715 E(ELEC)=20.467 | | E(HARM)=0.000 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=1.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16798.647 E(kin)=378.778 temperature=25.828 | | Etotal =-17177.425 grad(E)=8.167 E(BOND)=664.138 E(ANGL)=342.344 | | E(DIHE)=2256.739 E(IMPR)=98.689 E(VDW )=1458.619 E(ELEC)=-22035.226 | | E(HARM)=0.000 E(CDIH)=5.750 E(NCS )=0.000 E(NOE )=31.521 | | 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 200 steps ----------------------- | E(kin)+E(total)=98.260 E(kin)=26.259 temperature=1.791 | | Etotal =75.393 grad(E)=0.560 E(BOND)=11.628 E(ANGL)=14.317 | | E(DIHE)=3.679 E(IMPR)=3.706 E(VDW )=54.320 E(ELEC)=96.566 | | E(HARM)=0.000 E(CDIH)=0.758 E(NCS )=0.000 E(NOE )=1.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.62312 5.43686 23.00475 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= 14760 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17169.065 grad(E)=8.337 E(BOND)=663.191 E(ANGL)=344.542 | | E(DIHE)=2259.632 E(IMPR)=99.911 E(VDW )=1442.526 E(ELEC)=-22014.087 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=29.727 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17177.247 grad(E)=8.030 E(BOND)=659.484 E(ANGL)=341.348 | | E(DIHE)=2259.611 E(IMPR)=98.951 E(VDW )=1442.428 E(ELEC)=-22014.296 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=29.721 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17236.989 grad(E)=5.602 E(BOND)=631.091 E(ANGL)=318.419 | | E(DIHE)=2259.463 E(IMPR)=93.234 E(VDW )=1441.626 E(ELEC)=-22016.182 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=29.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17281.566 grad(E)=5.285 E(BOND)=601.860 E(ANGL)=303.651 | | E(DIHE)=2259.411 E(IMPR)=96.806 E(VDW )=1440.545 E(ELEC)=-22019.746 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=29.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17293.577 grad(E)=7.870 E(BOND)=584.207 E(ANGL)=301.987 | | E(DIHE)=2258.740 E(IMPR)=109.501 E(VDW )=1438.362 E(ELEC)=-22021.633 | | E(HARM)=0.000 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=29.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17307.628 grad(E)=3.951 E(BOND)=588.857 E(ANGL)=301.398 | | E(DIHE)=2258.988 E(IMPR)=89.223 E(VDW )=1439.230 E(ELEC)=-22020.834 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=29.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17330.448 grad(E)=2.569 E(BOND)=578.650 E(ANGL)=294.964 | | E(DIHE)=2258.729 E(IMPR)=85.507 E(VDW )=1437.501 E(ELEC)=-22020.787 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=29.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17341.247 grad(E)=2.908 E(BOND)=574.083 E(ANGL)=290.573 | | E(DIHE)=2258.484 E(IMPR)=86.438 E(VDW )=1435.421 E(ELEC)=-22020.729 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=29.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17347.504 grad(E)=4.809 E(BOND)=571.390 E(ANGL)=284.762 | | E(DIHE)=2258.975 E(IMPR)=91.525 E(VDW )=1432.419 E(ELEC)=-22021.681 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=29.406 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17352.238 grad(E)=2.667 E(BOND)=571.431 E(ANGL)=286.317 | | E(DIHE)=2258.753 E(IMPR)=84.196 E(VDW )=1433.569 E(ELEC)=-22021.301 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=29.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17363.677 grad(E)=2.316 E(BOND)=568.577 E(ANGL)=282.069 | | E(DIHE)=2258.924 E(IMPR)=83.307 E(VDW )=1431.616 E(ELEC)=-22023.437 | | E(HARM)=0.000 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=29.357 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17364.357 grad(E)=2.920 E(BOND)=568.342 E(ANGL)=281.133 | | E(DIHE)=2258.991 E(IMPR)=84.782 E(VDW )=1431.039 E(ELEC)=-22024.100 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=29.333 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17377.929 grad(E)=2.455 E(BOND)=567.189 E(ANGL)=277.417 | | E(DIHE)=2258.701 E(IMPR)=84.101 E(VDW )=1428.252 E(ELEC)=-22028.678 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=29.315 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17378.127 grad(E)=2.761 E(BOND)=567.423 E(ANGL)=277.147 | | E(DIHE)=2258.668 E(IMPR)=84.987 E(VDW )=1427.899 E(ELEC)=-22029.300 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=29.317 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17389.892 grad(E)=2.444 E(BOND)=567.359 E(ANGL)=275.173 | | E(DIHE)=2258.409 E(IMPR)=84.894 E(VDW )=1424.843 E(ELEC)=-22034.909 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=29.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17389.915 grad(E)=2.337 E(BOND)=567.251 E(ANGL)=275.181 | | E(DIHE)=2258.418 E(IMPR)=84.583 E(VDW )=1424.963 E(ELEC)=-22034.672 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=29.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17401.892 grad(E)=1.784 E(BOND)=566.432 E(ANGL)=272.666 | | E(DIHE)=2258.743 E(IMPR)=82.519 E(VDW )=1422.541 E(ELEC)=-22039.501 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=29.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17404.437 grad(E)=2.564 E(BOND)=567.738 E(ANGL)=271.957 | | E(DIHE)=2259.036 E(IMPR)=83.778 E(VDW )=1420.979 E(ELEC)=-22042.954 | | E(HARM)=0.000 E(CDIH)=5.229 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17418.031 grad(E)=3.141 E(BOND)=568.212 E(ANGL)=270.019 | | E(DIHE)=2258.943 E(IMPR)=84.094 E(VDW )=1417.344 E(ELEC)=-22052.563 | | E(HARM)=0.000 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=30.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17418.087 grad(E)=2.949 E(BOND)=568.008 E(ANGL)=269.978 | | E(DIHE)=2258.945 E(IMPR)=83.584 E(VDW )=1417.533 E(ELEC)=-22051.991 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=30.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17426.615 grad(E)=3.449 E(BOND)=569.579 E(ANGL)=271.031 | | E(DIHE)=2258.189 E(IMPR)=85.939 E(VDW )=1414.595 E(ELEC)=-22061.706 | | E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=30.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17428.012 grad(E)=2.375 E(BOND)=568.464 E(ANGL)=270.298 | | E(DIHE)=2258.380 E(IMPR)=82.847 E(VDW )=1415.298 E(ELEC)=-22059.066 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=30.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17437.048 grad(E)=1.529 E(BOND)=568.035 E(ANGL)=269.811 | | E(DIHE)=2258.017 E(IMPR)=81.582 E(VDW )=1414.033 E(ELEC)=-22063.775 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=30.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17438.808 grad(E)=1.998 E(BOND)=569.223 E(ANGL)=270.152 | | E(DIHE)=2257.789 E(IMPR)=82.683 E(VDW )=1413.319 E(ELEC)=-22066.951 | | E(HARM)=0.000 E(CDIH)=4.726 E(NCS )=0.000 E(NOE )=30.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17442.050 grad(E)=3.069 E(BOND)=570.109 E(ANGL)=268.641 | | E(DIHE)=2258.146 E(IMPR)=85.001 E(VDW )=1412.286 E(ELEC)=-22071.597 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=30.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-17443.655 grad(E)=1.806 E(BOND)=569.314 E(ANGL)=268.904 | | E(DIHE)=2258.006 E(IMPR)=82.207 E(VDW )=1412.616 E(ELEC)=-22069.904 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=30.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17449.086 grad(E)=1.344 E(BOND)=568.579 E(ANGL)=267.175 | | E(DIHE)=2258.203 E(IMPR)=80.965 E(VDW )=1412.219 E(ELEC)=-22071.899 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=30.339 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17449.949 grad(E)=1.851 E(BOND)=568.763 E(ANGL)=266.555 | | E(DIHE)=2258.332 E(IMPR)=81.423 E(VDW )=1412.042 E(ELEC)=-22073.068 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=30.357 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17457.012 grad(E)=1.909 E(BOND)=567.554 E(ANGL)=265.751 | | E(DIHE)=2257.887 E(IMPR)=81.815 E(VDW )=1411.471 E(ELEC)=-22076.928 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=30.285 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17457.118 grad(E)=2.159 E(BOND)=567.555 E(ANGL)=265.781 | | E(DIHE)=2257.832 E(IMPR)=82.384 E(VDW )=1411.419 E(ELEC)=-22077.461 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=30.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17464.597 grad(E)=1.659 E(BOND)=566.791 E(ANGL)=266.746 | | E(DIHE)=2257.248 E(IMPR)=81.742 E(VDW )=1411.109 E(ELEC)=-22082.914 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=30.134 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17464.611 grad(E)=1.731 E(BOND)=566.833 E(ANGL)=266.841 | | E(DIHE)=2257.223 E(IMPR)=81.888 E(VDW )=1411.106 E(ELEC)=-22083.160 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=30.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17470.509 grad(E)=1.294 E(BOND)=565.867 E(ANGL)=266.113 | | E(DIHE)=2257.136 E(IMPR)=81.378 E(VDW )=1411.221 E(ELEC)=-22087.073 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=30.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17470.815 grad(E)=1.588 E(BOND)=566.046 E(ANGL)=266.133 | | E(DIHE)=2257.122 E(IMPR)=81.835 E(VDW )=1411.296 E(ELEC)=-22088.188 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=30.035 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17472.707 grad(E)=2.865 E(BOND)=566.370 E(ANGL)=265.164 | | E(DIHE)=2256.878 E(IMPR)=84.006 E(VDW )=1411.723 E(ELEC)=-22092.134 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=29.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-17473.995 grad(E)=1.640 E(BOND)=565.956 E(ANGL)=265.334 | | E(DIHE)=2256.968 E(IMPR)=81.689 E(VDW )=1411.522 E(ELEC)=-22090.602 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=30.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17478.256 grad(E)=1.148 E(BOND)=565.793 E(ANGL)=264.254 | | E(DIHE)=2256.665 E(IMPR)=81.202 E(VDW )=1411.807 E(ELEC)=-22092.955 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=29.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-17478.814 grad(E)=1.521 E(BOND)=566.100 E(ANGL)=263.953 | | E(DIHE)=2256.520 E(IMPR)=81.865 E(VDW )=1411.999 E(ELEC)=-22094.165 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=29.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17484.301 grad(E)=1.249 E(BOND)=566.335 E(ANGL)=262.604 | | E(DIHE)=2256.274 E(IMPR)=81.625 E(VDW )=1412.532 E(ELEC)=-22098.318 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=29.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17484.950 grad(E)=1.699 E(BOND)=567.005 E(ANGL)=262.362 | | E(DIHE)=2256.175 E(IMPR)=82.413 E(VDW )=1412.864 E(ELEC)=-22100.309 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=29.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17487.770 grad(E)=2.590 E(BOND)=568.708 E(ANGL)=261.669 | | E(DIHE)=2256.339 E(IMPR)=84.523 E(VDW )=1414.066 E(ELEC)=-22107.837 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=29.491 | | 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= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17488.933 grad(E)=1.575 E(BOND)=567.754 E(ANGL)=261.680 | | E(DIHE)=2256.270 E(IMPR)=82.325 E(VDW )=1413.589 E(ELEC)=-22105.206 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=29.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17493.562 grad(E)=1.113 E(BOND)=567.813 E(ANGL)=261.300 | | E(DIHE)=2256.348 E(IMPR)=81.541 E(VDW )=1414.263 E(ELEC)=-22109.643 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=29.429 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-17494.181 grad(E)=1.483 E(BOND)=568.405 E(ANGL)=261.450 | | E(DIHE)=2256.409 E(IMPR)=81.888 E(VDW )=1414.681 E(ELEC)=-22111.953 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=29.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-17497.172 grad(E)=2.113 E(BOND)=569.135 E(ANGL)=261.507 | | E(DIHE)=2256.064 E(IMPR)=83.527 E(VDW )=1415.944 E(ELEC)=-22117.566 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=29.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-17497.601 grad(E)=1.513 E(BOND)=568.726 E(ANGL)=261.347 | | E(DIHE)=2256.148 E(IMPR)=82.318 E(VDW )=1415.583 E(ELEC)=-22116.104 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=29.243 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17501.368 grad(E)=1.211 E(BOND)=569.011 E(ANGL)=260.821 | | E(DIHE)=2255.747 E(IMPR)=82.144 E(VDW )=1416.824 E(ELEC)=-22119.902 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=29.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17501.408 grad(E)=1.337 E(BOND)=569.145 E(ANGL)=260.826 | | E(DIHE)=2255.705 E(IMPR)=82.317 E(VDW )=1416.976 E(ELEC)=-22120.330 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=29.150 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17504.650 grad(E)=1.300 E(BOND)=569.065 E(ANGL)=259.594 | | E(DIHE)=2255.829 E(IMPR)=81.934 E(VDW )=1418.473 E(ELEC)=-22123.843 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=29.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17504.674 grad(E)=1.418 E(BOND)=569.122 E(ANGL)=259.519 | | E(DIHE)=2255.843 E(IMPR)=82.054 E(VDW )=1418.623 E(ELEC)=-22124.174 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=29.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17506.800 grad(E)=1.723 E(BOND)=569.475 E(ANGL)=259.201 | | E(DIHE)=2256.000 E(IMPR)=82.107 E(VDW )=1420.414 E(ELEC)=-22128.815 | | E(HARM)=0.000 E(CDIH)=5.790 E(NCS )=0.000 E(NOE )=29.028 | | 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= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-17507.095 grad(E)=1.225 E(BOND)=569.230 E(ANGL)=259.186 | | E(DIHE)=2255.955 E(IMPR)=81.542 E(VDW )=1419.933 E(ELEC)=-22127.617 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=29.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17509.766 grad(E)=0.898 E(BOND)=568.855 E(ANGL)=259.483 | | E(DIHE)=2255.650 E(IMPR)=81.307 E(VDW )=1420.971 E(ELEC)=-22130.358 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=29.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-17510.516 grad(E)=1.297 E(BOND)=568.956 E(ANGL)=260.048 | | E(DIHE)=2255.404 E(IMPR)=81.844 E(VDW )=1421.933 E(ELEC)=-22132.763 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=29.042 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-17513.107 grad(E)=1.711 E(BOND)=568.001 E(ANGL)=260.277 | | E(DIHE)=2254.766 E(IMPR)=82.733 E(VDW )=1424.079 E(ELEC)=-22136.813 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=29.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-17513.269 grad(E)=1.353 E(BOND)=568.054 E(ANGL)=260.143 | | E(DIHE)=2254.887 E(IMPR)=82.147 E(VDW )=1423.643 E(ELEC)=-22136.026 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=29.080 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17516.196 grad(E)=0.953 E(BOND)=567.065 E(ANGL)=259.804 | | E(DIHE)=2254.684 E(IMPR)=81.409 E(VDW )=1425.608 E(ELEC)=-22139.080 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=29.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17516.208 grad(E)=1.012 E(BOND)=567.050 E(ANGL)=259.819 | | E(DIHE)=2254.672 E(IMPR)=81.444 E(VDW )=1425.746 E(ELEC)=-22139.286 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=29.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17518.416 grad(E)=0.760 E(BOND)=566.462 E(ANGL)=259.478 | | E(DIHE)=2254.840 E(IMPR)=80.830 E(VDW )=1426.931 E(ELEC)=-22141.501 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=29.134 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17518.681 grad(E)=1.018 E(BOND)=566.408 E(ANGL)=259.467 | | E(DIHE)=2254.929 E(IMPR)=80.907 E(VDW )=1427.527 E(ELEC)=-22142.576 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=29.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17520.035 grad(E)=1.709 E(BOND)=567.056 E(ANGL)=260.317 | | E(DIHE)=2254.765 E(IMPR)=81.717 E(VDW )=1429.479 E(ELEC)=-22147.577 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=29.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-17520.383 grad(E)=1.135 E(BOND)=566.704 E(ANGL)=259.955 | | E(DIHE)=2254.811 E(IMPR)=80.977 E(VDW )=1428.857 E(ELEC)=-22146.021 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=29.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17522.198 grad(E)=0.989 E(BOND)=567.416 E(ANGL)=260.531 | | E(DIHE)=2254.733 E(IMPR)=80.751 E(VDW )=1430.242 E(ELEC)=-22149.976 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=29.136 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17522.206 grad(E)=1.056 E(BOND)=567.490 E(ANGL)=260.587 | | E(DIHE)=2254.728 E(IMPR)=80.811 E(VDW )=1430.343 E(ELEC)=-22150.256 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=29.136 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17524.359 grad(E)=0.847 E(BOND)=567.980 E(ANGL)=260.289 | | E(DIHE)=2254.876 E(IMPR)=80.238 E(VDW )=1431.661 E(ELEC)=-22153.699 | | E(HARM)=0.000 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=29.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17524.686 grad(E)=1.185 E(BOND)=568.491 E(ANGL)=260.281 | | E(DIHE)=2254.969 E(IMPR)=80.361 E(VDW )=1432.438 E(ELEC)=-22155.657 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=29.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17526.579 grad(E)=1.298 E(BOND)=569.382 E(ANGL)=259.513 | | E(DIHE)=2254.933 E(IMPR)=80.563 E(VDW )=1434.631 E(ELEC)=-22160.239 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=29.101 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17526.692 grad(E)=1.025 E(BOND)=569.129 E(ANGL)=259.598 | | E(DIHE)=2254.936 E(IMPR)=80.217 E(VDW )=1434.200 E(ELEC)=-22159.365 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=29.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17528.615 grad(E)=0.761 E(BOND)=569.281 E(ANGL)=259.181 | | E(DIHE)=2254.800 E(IMPR)=80.095 E(VDW )=1435.645 E(ELEC)=-22161.844 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=29.078 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-17528.784 grad(E)=0.981 E(BOND)=569.530 E(ANGL)=259.128 | | E(DIHE)=2254.751 E(IMPR)=80.304 E(VDW )=1436.235 E(ELEC)=-22162.826 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=29.069 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-17530.006 grad(E)=1.443 E(BOND)=570.187 E(ANGL)=258.978 | | E(DIHE)=2254.608 E(IMPR)=80.614 E(VDW )=1438.167 E(ELEC)=-22166.509 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=29.053 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-17530.193 grad(E)=1.024 E(BOND)=569.931 E(ANGL)=258.969 | | E(DIHE)=2254.644 E(IMPR)=80.164 E(VDW )=1437.641 E(ELEC)=-22165.526 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=29.056 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17532.138 grad(E)=0.668 E(BOND)=570.326 E(ANGL)=258.902 | | E(DIHE)=2254.446 E(IMPR)=79.646 E(VDW )=1439.085 E(ELEC)=-22168.778 | | E(HARM)=0.000 E(CDIH)=5.182 E(NCS )=0.000 E(NOE )=29.053 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-17532.467 grad(E)=0.873 E(BOND)=570.841 E(ANGL)=259.046 | | E(DIHE)=2254.333 E(IMPR)=79.678 E(VDW )=1440.000 E(ELEC)=-22170.768 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=29.053 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-17534.351 grad(E)=0.875 E(BOND)=570.873 E(ANGL)=259.100 | | E(DIHE)=2254.185 E(IMPR)=79.698 E(VDW )=1441.772 E(ELEC)=-22174.424 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=29.028 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17534.389 grad(E)=1.006 E(BOND)=570.953 E(ANGL)=259.152 | | E(DIHE)=2254.165 E(IMPR)=79.835 E(VDW )=1442.066 E(ELEC)=-22175.015 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=29.025 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17535.150 grad(E)=1.653 E(BOND)=570.583 E(ANGL)=259.542 | | E(DIHE)=2254.154 E(IMPR)=80.633 E(VDW )=1444.181 E(ELEC)=-22178.389 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=28.982 | | 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= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-17535.587 grad(E)=0.960 E(BOND)=570.613 E(ANGL)=259.317 | | E(DIHE)=2254.155 E(IMPR)=79.821 E(VDW )=1443.371 E(ELEC)=-22177.121 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=28.997 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17537.032 grad(E)=0.643 E(BOND)=569.834 E(ANGL)=259.411 | | E(DIHE)=2254.144 E(IMPR)=79.559 E(VDW )=1444.620 E(ELEC)=-22178.650 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=28.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-17537.199 grad(E)=0.831 E(BOND)=569.584 E(ANGL)=259.543 | | E(DIHE)=2254.149 E(IMPR)=79.714 E(VDW )=1445.228 E(ELEC)=-22179.374 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=28.961 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17538.678 grad(E)=0.680 E(BOND)=569.048 E(ANGL)=259.438 | | E(DIHE)=2253.888 E(IMPR)=79.758 E(VDW )=1446.677 E(ELEC)=-22181.614 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=28.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17538.760 grad(E)=0.846 E(BOND)=568.994 E(ANGL)=259.468 | | E(DIHE)=2253.816 E(IMPR)=79.939 E(VDW )=1447.117 E(ELEC)=-22182.277 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=28.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17539.744 grad(E)=1.172 E(BOND)=569.366 E(ANGL)=259.871 | | E(DIHE)=2253.531 E(IMPR)=80.226 E(VDW )=1449.025 E(ELEC)=-22186.078 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=28.982 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17539.899 grad(E)=0.826 E(BOND)=569.192 E(ANGL)=259.711 | | E(DIHE)=2253.606 E(IMPR)=79.866 E(VDW )=1448.503 E(ELEC)=-22185.054 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=28.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17541.233 grad(E)=0.662 E(BOND)=569.600 E(ANGL)=260.120 | | E(DIHE)=2253.478 E(IMPR)=79.675 E(VDW )=1449.761 E(ELEC)=-22187.999 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=28.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17541.308 grad(E)=0.823 E(BOND)=569.813 E(ANGL)=260.299 | | E(DIHE)=2253.444 E(IMPR)=79.774 E(VDW )=1450.145 E(ELEC)=-22188.879 | | E(HARM)=0.000 E(CDIH)=5.098 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17542.237 grad(E)=1.240 E(BOND)=570.233 E(ANGL)=260.432 | | E(DIHE)=2253.429 E(IMPR)=80.077 E(VDW )=1451.928 E(ELEC)=-22192.427 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=29.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-17542.353 grad(E)=0.909 E(BOND)=570.071 E(ANGL)=260.360 | | E(DIHE)=2253.431 E(IMPR)=79.760 E(VDW )=1451.476 E(ELEC)=-22191.543 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=29.013 | | E(COUP)=0.000 E(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 =-17543.650 grad(E)=0.619 E(BOND)=570.190 E(ANGL)=260.208 | | E(DIHE)=2253.455 E(IMPR)=79.461 E(VDW )=1452.901 E(ELEC)=-22194.063 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=29.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17543.730 grad(E)=0.762 E(BOND)=570.310 E(ANGL)=260.216 | | E(DIHE)=2253.468 E(IMPR)=79.538 E(VDW )=1453.360 E(ELEC)=-22194.858 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=29.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17544.866 grad(E)=0.767 E(BOND)=570.572 E(ANGL)=260.271 | | E(DIHE)=2253.326 E(IMPR)=79.508 E(VDW )=1454.784 E(ELEC)=-22197.550 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=29.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17544.903 grad(E)=0.918 E(BOND)=570.674 E(ANGL)=260.313 | | E(DIHE)=2253.297 E(IMPR)=79.626 E(VDW )=1455.099 E(ELEC)=-22198.133 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=29.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17545.873 grad(E)=0.844 E(BOND)=571.381 E(ANGL)=260.639 | | E(DIHE)=2253.108 E(IMPR)=79.767 E(VDW )=1456.830 E(ELEC)=-22201.722 | | E(HARM)=0.000 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=29.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17545.903 grad(E)=0.708 E(BOND)=571.245 E(ANGL)=260.569 | | E(DIHE)=2253.135 E(IMPR)=79.634 E(VDW )=1456.571 E(ELEC)=-22201.194 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=29.102 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17546.814 grad(E)=0.512 E(BOND)=571.377 E(ANGL)=260.578 | | E(DIHE)=2253.143 E(IMPR)=79.542 E(VDW )=1457.438 E(ELEC)=-22202.986 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=29.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-17547.168 grad(E)=0.739 E(BOND)=571.735 E(ANGL)=260.714 | | E(DIHE)=2253.163 E(IMPR)=79.731 E(VDW )=1458.431 E(ELEC)=-22204.994 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=29.150 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17548.084 grad(E)=1.028 E(BOND)=571.854 E(ANGL)=260.452 | | E(DIHE)=2253.257 E(IMPR)=79.764 E(VDW )=1460.386 E(ELEC)=-22207.963 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=29.164 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-17548.159 grad(E)=0.789 E(BOND)=571.772 E(ANGL)=260.473 | | E(DIHE)=2253.235 E(IMPR)=79.586 E(VDW )=1459.958 E(ELEC)=-22207.324 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=29.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17549.310 grad(E)=0.645 E(BOND)=571.650 E(ANGL)=260.397 | | E(DIHE)=2253.177 E(IMPR)=79.175 E(VDW )=1461.586 E(ELEC)=-22209.537 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=29.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17549.340 grad(E)=0.750 E(BOND)=571.677 E(ANGL)=260.417 | | E(DIHE)=2253.169 E(IMPR)=79.191 E(VDW )=1461.901 E(ELEC)=-22209.956 | | E(HARM)=0.000 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=29.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-17550.517 grad(E)=0.752 E(BOND)=571.487 E(ANGL)=260.648 | | E(DIHE)=2252.904 E(IMPR)=79.170 E(VDW )=1463.682 E(ELEC)=-22212.473 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=29.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17550.524 grad(E)=0.816 E(BOND)=571.493 E(ANGL)=260.684 | | E(DIHE)=2252.882 E(IMPR)=79.221 E(VDW )=1463.843 E(ELEC)=-22212.696 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=29.121 | | E(COUP)=0.000 E(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 =-17551.313 grad(E)=1.084 E(BOND)=571.544 E(ANGL)=261.076 | | E(DIHE)=2252.828 E(IMPR)=79.408 E(VDW )=1465.935 E(ELEC)=-22216.014 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=29.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17551.413 grad(E)=0.788 E(BOND)=571.481 E(ANGL)=260.941 | | E(DIHE)=2252.839 E(IMPR)=79.162 E(VDW )=1465.405 E(ELEC)=-22215.185 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=29.121 | | E(COUP)=0.000 E(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 =-17552.423 grad(E)=0.577 E(BOND)=571.474 E(ANGL)=260.932 | | E(DIHE)=2252.957 E(IMPR)=78.946 E(VDW )=1466.966 E(ELEC)=-22217.692 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=29.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17552.471 grad(E)=0.702 E(BOND)=571.527 E(ANGL)=260.965 | | E(DIHE)=2252.992 E(IMPR)=79.012 E(VDW )=1467.398 E(ELEC)=-22218.374 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=29.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17553.240 grad(E)=0.808 E(BOND)=571.522 E(ANGL)=260.613 | | E(DIHE)=2252.941 E(IMPR)=79.173 E(VDW )=1469.002 E(ELEC)=-22220.596 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=29.163 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17553.246 grad(E)=0.741 E(BOND)=571.509 E(ANGL)=260.634 | | E(DIHE)=2252.945 E(IMPR)=79.114 E(VDW )=1468.871 E(ELEC)=-22220.416 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=29.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17554.159 grad(E)=0.511 E(BOND)=571.629 E(ANGL)=260.364 | | E(DIHE)=2252.719 E(IMPR)=78.983 E(VDW )=1470.344 E(ELEC)=-22222.335 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=29.175 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17554.190 grad(E)=0.600 E(BOND)=571.700 E(ANGL)=260.337 | | E(DIHE)=2252.671 E(IMPR)=79.040 E(VDW )=1470.670 E(ELEC)=-22222.755 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=29.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17555.047 grad(E)=0.525 E(BOND)=571.883 E(ANGL)=260.228 | | E(DIHE)=2252.566 E(IMPR)=79.025 E(VDW )=1471.823 E(ELEC)=-22224.659 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=29.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17555.188 grad(E)=0.758 E(BOND)=572.105 E(ANGL)=260.233 | | E(DIHE)=2252.505 E(IMPR)=79.190 E(VDW )=1472.524 E(ELEC)=-22225.800 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=29.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17555.818 grad(E)=0.940 E(BOND)=572.962 E(ANGL)=260.425 | | E(DIHE)=2252.484 E(IMPR)=79.309 E(VDW )=1474.495 E(ELEC)=-22229.557 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=29.186 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-17555.917 grad(E)=0.658 E(BOND)=572.685 E(ANGL)=260.344 | | E(DIHE)=2252.488 E(IMPR)=79.093 E(VDW )=1473.960 E(ELEC)=-22228.547 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=29.185 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17556.699 grad(E)=0.505 E(BOND)=573.022 E(ANGL)=260.368 | | E(DIHE)=2252.459 E(IMPR)=79.029 E(VDW )=1475.081 E(ELEC)=-22230.778 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=29.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17556.869 grad(E)=0.727 E(BOND)=573.379 E(ANGL)=260.458 | | E(DIHE)=2252.440 E(IMPR)=79.183 E(VDW )=1475.912 E(ELEC)=-22232.412 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=29.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17557.549 grad(E)=0.908 E(BOND)=573.896 E(ANGL)=260.587 | | E(DIHE)=2252.273 E(IMPR)=79.397 E(VDW )=1477.906 E(ELEC)=-22235.764 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=29.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17557.610 grad(E)=0.687 E(BOND)=573.741 E(ANGL)=260.535 | | E(DIHE)=2252.309 E(IMPR)=79.209 E(VDW )=1477.460 E(ELEC)=-22235.021 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=29.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17558.426 grad(E)=0.558 E(BOND)=573.732 E(ANGL)=260.568 | | E(DIHE)=2252.170 E(IMPR)=79.322 E(VDW )=1478.828 E(ELEC)=-22237.130 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=29.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17558.483 grad(E)=0.708 E(BOND)=573.781 E(ANGL)=260.614 | | E(DIHE)=2252.123 E(IMPR)=79.487 E(VDW )=1479.301 E(ELEC)=-22237.852 | | E(HARM)=0.000 E(CDIH)=4.874 E(NCS )=0.000 E(NOE )=29.188 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17559.178 grad(E)=0.837 E(BOND)=573.724 E(ANGL)=260.690 | | E(DIHE)=2252.139 E(IMPR)=79.602 E(VDW )=1481.141 E(ELEC)=-22240.517 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=29.203 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17559.208 grad(E)=0.685 E(BOND)=573.703 E(ANGL)=260.659 | | E(DIHE)=2252.136 E(IMPR)=79.487 E(VDW )=1480.826 E(ELEC)=-22240.064 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=29.200 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17560.005 grad(E)=0.551 E(BOND)=573.577 E(ANGL)=260.516 | | E(DIHE)=2252.293 E(IMPR)=79.347 E(VDW )=1482.215 E(ELEC)=-22242.029 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=29.216 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17560.026 grad(E)=0.643 E(BOND)=573.582 E(ANGL)=260.507 | | E(DIHE)=2252.324 E(IMPR)=79.398 E(VDW )=1482.481 E(ELEC)=-22242.400 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=29.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17560.967 grad(E)=0.454 E(BOND)=573.668 E(ANGL)=260.337 | | E(DIHE)=2252.364 E(IMPR)=79.268 E(VDW )=1484.032 E(ELEC)=-22244.762 | | E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=29.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17561.081 grad(E)=0.596 E(BOND)=573.822 E(ANGL)=260.326 | | E(DIHE)=2252.387 E(IMPR)=79.348 E(VDW )=1484.802 E(ELEC)=-22245.917 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=29.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17562.029 grad(E)=0.689 E(BOND)=573.830 E(ANGL)=260.287 | | E(DIHE)=2252.294 E(IMPR)=79.309 E(VDW )=1486.698 E(ELEC)=-22248.552 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=29.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17562.030 grad(E)=0.717 E(BOND)=573.841 E(ANGL)=260.292 | | E(DIHE)=2252.290 E(IMPR)=79.324 E(VDW )=1486.775 E(ELEC)=-22248.658 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=29.275 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17562.379 grad(E)=1.115 E(BOND)=573.758 E(ANGL)=260.415 | | E(DIHE)=2252.106 E(IMPR)=79.575 E(VDW )=1488.676 E(ELEC)=-22251.054 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=29.319 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-17562.612 grad(E)=0.625 E(BOND)=573.732 E(ANGL)=260.329 | | E(DIHE)=2252.176 E(IMPR)=79.217 E(VDW )=1487.934 E(ELEC)=-22250.128 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=29.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17563.233 grad(E)=0.438 E(BOND)=573.487 E(ANGL)=260.267 | | E(DIHE)=2252.103 E(IMPR)=79.168 E(VDW )=1488.773 E(ELEC)=-22251.216 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=29.317 | | 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= 0.0001 ----------------------- | Etotal =-17563.357 grad(E)=0.599 E(BOND)=573.402 E(ANGL)=260.277 | | E(DIHE)=2252.054 E(IMPR)=79.286 E(VDW )=1489.357 E(ELEC)=-22251.962 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=29.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17563.917 grad(E)=0.755 E(BOND)=573.492 E(ANGL)=260.358 | | E(DIHE)=2252.073 E(IMPR)=79.332 E(VDW )=1490.698 E(ELEC)=-22254.094 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=29.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17563.935 grad(E)=0.633 E(BOND)=573.458 E(ANGL)=260.333 | | E(DIHE)=2252.069 E(IMPR)=79.256 E(VDW )=1490.491 E(ELEC)=-22253.768 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=29.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17564.645 grad(E)=0.494 E(BOND)=573.767 E(ANGL)=260.421 | | E(DIHE)=2252.010 E(IMPR)=79.131 E(VDW )=1491.606 E(ELEC)=-22255.696 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=29.262 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17564.683 grad(E)=0.611 E(BOND)=573.899 E(ANGL)=260.473 | | E(DIHE)=2251.994 E(IMPR)=79.188 E(VDW )=1491.935 E(ELEC)=-22256.259 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=29.247 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17565.353 grad(E)=0.679 E(BOND)=574.350 E(ANGL)=260.483 | | E(DIHE)=2251.842 E(IMPR)=79.233 E(VDW )=1493.174 E(ELEC)=-22258.429 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=29.170 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17565.354 grad(E)=0.657 E(BOND)=574.331 E(ANGL)=260.480 | | E(DIHE)=2251.847 E(IMPR)=79.218 E(VDW )=1493.133 E(ELEC)=-22258.359 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=29.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17566.029 grad(E)=0.579 E(BOND)=574.629 E(ANGL)=260.563 | | E(DIHE)=2251.855 E(IMPR)=78.963 E(VDW )=1494.269 E(ELEC)=-22260.259 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=29.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17566.029 grad(E)=0.583 E(BOND)=574.633 E(ANGL)=260.564 | | E(DIHE)=2251.855 E(IMPR)=78.964 E(VDW )=1494.277 E(ELEC)=-22260.272 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=29.103 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17566.744 grad(E)=0.416 E(BOND)=574.654 E(ANGL)=260.514 | | E(DIHE)=2251.928 E(IMPR)=78.777 E(VDW )=1495.163 E(ELEC)=-22261.672 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=29.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17566.839 grad(E)=0.555 E(BOND)=574.746 E(ANGL)=260.539 | | E(DIHE)=2251.968 E(IMPR)=78.809 E(VDW )=1495.629 E(ELEC)=-22262.397 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=29.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17567.411 grad(E)=0.828 E(BOND)=575.003 E(ANGL)=260.473 | | E(DIHE)=2251.880 E(IMPR)=79.054 E(VDW )=1496.977 E(ELEC)=-22264.615 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=28.971 | | 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17567.441 grad(E)=0.671 E(BOND)=574.928 E(ANGL)=260.465 | | E(DIHE)=2251.895 E(IMPR)=78.931 E(VDW )=1496.732 E(ELEC)=-22264.216 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=28.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17567.949 grad(E)=0.619 E(BOND)=575.236 E(ANGL)=260.490 | | E(DIHE)=2251.850 E(IMPR)=78.944 E(VDW )=1497.835 E(ELEC)=-22266.120 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=28.931 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17567.962 grad(E)=0.528 E(BOND)=575.179 E(ANGL)=260.477 | | E(DIHE)=2251.856 E(IMPR)=78.890 E(VDW )=1497.686 E(ELEC)=-22265.864 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=28.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17568.454 grad(E)=0.405 E(BOND)=575.160 E(ANGL)=260.452 | | E(DIHE)=2251.874 E(IMPR)=78.796 E(VDW )=1498.250 E(ELEC)=-22266.789 | | E(HARM)=0.000 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=28.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-17568.644 grad(E)=0.621 E(BOND)=575.241 E(ANGL)=260.485 | | E(DIHE)=2251.898 E(IMPR)=78.870 E(VDW )=1498.886 E(ELEC)=-22267.817 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=28.906 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17569.164 grad(E)=0.688 E(BOND)=575.159 E(ANGL)=260.611 | | E(DIHE)=2251.778 E(IMPR)=79.011 E(VDW )=1499.981 E(ELEC)=-22269.409 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=28.898 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17569.195 grad(E)=0.543 E(BOND)=575.151 E(ANGL)=260.572 | | E(DIHE)=2251.801 E(IMPR)=78.897 E(VDW )=1499.769 E(ELEC)=-22269.104 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=28.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17569.789 grad(E)=0.398 E(BOND)=574.909 E(ANGL)=260.655 | | E(DIHE)=2251.725 E(IMPR)=78.768 E(VDW )=1500.383 E(ELEC)=-22269.906 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=28.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17569.908 grad(E)=0.557 E(BOND)=574.835 E(ANGL)=260.771 | | E(DIHE)=2251.675 E(IMPR)=78.802 E(VDW )=1500.813 E(ELEC)=-22270.457 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=28.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17570.292 grad(E)=0.916 E(BOND)=574.857 E(ANGL)=260.846 | | E(DIHE)=2251.762 E(IMPR)=78.853 E(VDW )=1501.863 E(ELEC)=-22272.261 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=28.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-17570.396 grad(E)=0.603 E(BOND)=574.810 E(ANGL)=260.797 | | E(DIHE)=2251.733 E(IMPR)=78.685 E(VDW )=1501.529 E(ELEC)=-22271.695 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=28.901 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17570.972 grad(E)=0.431 E(BOND)=574.972 E(ANGL)=260.818 | | E(DIHE)=2251.859 E(IMPR)=78.476 E(VDW )=1502.262 E(ELEC)=-22273.206 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=28.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17570.992 grad(E)=0.509 E(BOND)=575.037 E(ANGL)=260.840 | | E(DIHE)=2251.888 E(IMPR)=78.484 E(VDW )=1502.427 E(ELEC)=-22273.542 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=28.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17571.531 grad(E)=0.426 E(BOND)=575.163 E(ANGL)=260.931 | | E(DIHE)=2251.933 E(IMPR)=78.434 E(VDW )=1503.003 E(ELEC)=-22274.776 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=28.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17571.570 grad(E)=0.548 E(BOND)=575.247 E(ANGL)=260.987 | | E(DIHE)=2251.951 E(IMPR)=78.496 E(VDW )=1503.210 E(ELEC)=-22275.212 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=28.906 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17571.909 grad(E)=0.837 E(BOND)=575.344 E(ANGL)=260.939 | | E(DIHE)=2251.861 E(IMPR)=78.769 E(VDW )=1504.014 E(ELEC)=-22276.569 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=28.939 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17571.979 grad(E)=0.571 E(BOND)=575.286 E(ANGL)=260.934 | | E(DIHE)=2251.887 E(IMPR)=78.574 E(VDW )=1503.777 E(ELEC)=-22276.173 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=28.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17572.476 grad(E)=0.392 E(BOND)=575.235 E(ANGL)=260.694 | | E(DIHE)=2251.812 E(IMPR)=78.586 E(VDW )=1504.342 E(ELEC)=-22276.962 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=28.956 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17572.500 grad(E)=0.474 E(BOND)=575.247 E(ANGL)=260.645 | | E(DIHE)=2251.792 E(IMPR)=78.653 E(VDW )=1504.499 E(ELEC)=-22277.178 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=28.964 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17572.996 grad(E)=0.371 E(BOND)=575.234 E(ANGL)=260.455 | | E(DIHE)=2251.904 E(IMPR)=78.556 E(VDW )=1504.951 E(ELEC)=-22277.977 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=28.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17573.079 grad(E)=0.523 E(BOND)=575.292 E(ANGL)=260.380 | | E(DIHE)=2251.974 E(IMPR)=78.599 E(VDW )=1505.231 E(ELEC)=-22278.463 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=28.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17573.470 grad(E)=0.683 E(BOND)=575.593 E(ANGL)=260.517 | | E(DIHE)=2252.034 E(IMPR)=78.881 E(VDW )=1505.861 E(ELEC)=-22280.166 | | E(HARM)=0.000 E(CDIH)=4.812 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17573.516 grad(E)=0.499 E(BOND)=575.493 E(ANGL)=260.467 | | E(DIHE)=2252.018 E(IMPR)=78.718 E(VDW )=1505.704 E(ELEC)=-22279.748 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=28.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17574.032 grad(E)=0.371 E(BOND)=575.636 E(ANGL)=260.606 | | E(DIHE)=2251.974 E(IMPR)=78.755 E(VDW )=1506.085 E(ELEC)=-22280.900 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=29.001 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17574.081 grad(E)=0.482 E(BOND)=575.748 E(ANGL)=260.698 | | E(DIHE)=2251.956 E(IMPR)=78.840 E(VDW )=1506.247 E(ELEC)=-22281.380 | | E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=29.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17574.468 grad(E)=0.755 E(BOND)=575.641 E(ANGL)=260.425 | | E(DIHE)=2252.119 E(IMPR)=78.772 E(VDW )=1506.715 E(ELEC)=-22282.159 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=29.016 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-17574.498 grad(E)=0.586 E(BOND)=575.641 E(ANGL)=260.469 | | E(DIHE)=2252.084 E(IMPR)=78.716 E(VDW )=1506.614 E(ELEC)=-22281.995 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=29.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17574.962 grad(E)=0.419 E(BOND)=575.545 E(ANGL)=260.217 | | E(DIHE)=2252.197 E(IMPR)=78.487 E(VDW )=1506.974 E(ELEC)=-22282.472 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=29.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17574.968 grad(E)=0.465 E(BOND)=575.546 E(ANGL)=260.194 | | E(DIHE)=2252.212 E(IMPR)=78.487 E(VDW )=1507.020 E(ELEC)=-22282.531 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=29.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17575.371 grad(E)=0.372 E(BOND)=575.570 E(ANGL)=260.207 | | E(DIHE)=2252.153 E(IMPR)=78.548 E(VDW )=1507.253 E(ELEC)=-22283.016 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=29.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17575.434 grad(E)=0.521 E(BOND)=575.630 E(ANGL)=260.243 | | E(DIHE)=2252.120 E(IMPR)=78.668 E(VDW )=1507.390 E(ELEC)=-22283.295 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=29.018 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17575.776 grad(E)=0.643 E(BOND)=575.783 E(ANGL)=260.390 | | E(DIHE)=2252.133 E(IMPR)=78.738 E(VDW )=1507.723 E(ELEC)=-22284.203 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=29.002 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17575.802 grad(E)=0.495 E(BOND)=575.733 E(ANGL)=260.347 | | E(DIHE)=2252.130 E(IMPR)=78.659 E(VDW )=1507.652 E(ELEC)=-22284.012 | | E(HARM)=0.000 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=29.005 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17576.227 grad(E)=0.354 E(BOND)=575.747 E(ANGL)=260.405 | | E(DIHE)=2252.215 E(IMPR)=78.434 E(VDW )=1507.928 E(ELEC)=-22284.776 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=28.979 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17576.266 grad(E)=0.455 E(BOND)=575.788 E(ANGL)=260.451 | | E(DIHE)=2252.251 E(IMPR)=78.409 E(VDW )=1508.043 E(ELEC)=-22285.086 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=28.969 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17576.679 grad(E)=0.459 E(BOND)=575.719 E(ANGL)=260.521 | | E(DIHE)=2252.194 E(IMPR)=78.436 E(VDW )=1508.370 E(ELEC)=-22285.852 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=28.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17576.681 grad(E)=0.489 E(BOND)=575.721 E(ANGL)=260.530 | | E(DIHE)=2252.190 E(IMPR)=78.452 E(VDW )=1508.392 E(ELEC)=-22285.904 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=28.918 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17577.078 grad(E)=0.473 E(BOND)=575.671 E(ANGL)=260.523 | | E(DIHE)=2252.064 E(IMPR)=78.636 E(VDW )=1508.660 E(ELEC)=-22286.333 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=28.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17577.079 grad(E)=0.453 E(BOND)=575.669 E(ANGL)=260.521 | | E(DIHE)=2252.069 E(IMPR)=78.619 E(VDW )=1508.649 E(ELEC)=-22286.316 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=28.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17577.505 grad(E)=0.398 E(BOND)=575.742 E(ANGL)=260.369 | | E(DIHE)=2252.060 E(IMPR)=78.732 E(VDW )=1508.782 E(ELEC)=-22286.774 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=28.821 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17577.540 grad(E)=0.519 E(BOND)=575.805 E(ANGL)=260.334 | | E(DIHE)=2252.059 E(IMPR)=78.837 E(VDW )=1508.835 E(ELEC)=-22286.946 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=28.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17577.822 grad(E)=0.693 E(BOND)=576.047 E(ANGL)=260.152 | | E(DIHE)=2252.092 E(IMPR)=78.950 E(VDW )=1509.039 E(ELEC)=-22287.719 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=28.755 | | 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= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-17577.872 grad(E)=0.478 E(BOND)=575.958 E(ANGL)=260.189 | | E(DIHE)=2252.083 E(IMPR)=78.830 E(VDW )=1508.980 E(ELEC)=-22287.503 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=28.769 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17578.255 grad(E)=0.341 E(BOND)=576.042 E(ANGL)=260.152 | | E(DIHE)=2252.034 E(IMPR)=78.720 E(VDW )=1509.090 E(ELEC)=-22287.978 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=28.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17578.309 grad(E)=0.458 E(BOND)=576.134 E(ANGL)=260.159 | | E(DIHE)=2252.009 E(IMPR)=78.732 E(VDW )=1509.153 E(ELEC)=-22288.236 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=28.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17578.623 grad(E)=0.569 E(BOND)=576.328 E(ANGL)=260.427 | | E(DIHE)=2251.832 E(IMPR)=78.866 E(VDW )=1509.241 E(ELEC)=-22288.856 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=28.699 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17578.637 grad(E)=0.467 E(BOND)=576.281 E(ANGL)=260.372 | | E(DIHE)=2251.862 E(IMPR)=78.802 E(VDW )=1509.225 E(ELEC)=-22288.750 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=28.704 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17579.016 grad(E)=0.361 E(BOND)=576.319 E(ANGL)=260.423 | | E(DIHE)=2251.800 E(IMPR)=78.917 E(VDW )=1509.201 E(ELEC)=-22289.053 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=28.689 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17579.025 grad(E)=0.420 E(BOND)=576.342 E(ANGL)=260.442 | | E(DIHE)=2251.790 E(IMPR)=78.969 E(VDW )=1509.197 E(ELEC)=-22289.108 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=28.687 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17579.431 grad(E)=0.329 E(BOND)=576.205 E(ANGL)=260.114 | | E(DIHE)=2251.916 E(IMPR)=78.876 E(VDW )=1509.113 E(ELEC)=-22289.210 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=28.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17579.475 grad(E)=0.438 E(BOND)=576.189 E(ANGL)=259.994 | | E(DIHE)=2251.976 E(IMPR)=78.884 E(VDW )=1509.077 E(ELEC)=-22289.255 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=28.696 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17579.683 grad(E)=0.751 E(BOND)=576.113 E(ANGL)=260.016 | | E(DIHE)=2251.975 E(IMPR)=79.029 E(VDW )=1508.934 E(ELEC)=-22289.524 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=28.724 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-17579.768 grad(E)=0.464 E(BOND)=576.113 E(ANGL)=259.992 | | E(DIHE)=2251.975 E(IMPR)=78.868 E(VDW )=1508.982 E(ELEC)=-22289.431 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=28.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17580.132 grad(E)=0.335 E(BOND)=576.122 E(ANGL)=260.256 | | E(DIHE)=2251.860 E(IMPR)=78.851 E(VDW )=1508.864 E(ELEC)=-22289.678 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=28.734 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17580.155 grad(E)=0.415 E(BOND)=576.154 E(ANGL)=260.358 | | E(DIHE)=2251.825 E(IMPR)=78.887 E(VDW )=1508.827 E(ELEC)=-22289.757 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=28.741 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17580.442 grad(E)=0.506 E(BOND)=576.179 E(ANGL)=260.434 | | E(DIHE)=2251.770 E(IMPR)=78.890 E(VDW )=1508.629 E(ELEC)=-22289.841 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=28.749 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17580.444 grad(E)=0.471 E(BOND)=576.174 E(ANGL)=260.427 | | E(DIHE)=2251.773 E(IMPR)=78.875 E(VDW )=1508.642 E(ELEC)=-22289.836 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=28.748 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.756 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.306 E(NOE)= 4.692 NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.756 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.306 E(NOE)= 4.692 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (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 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.704 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.124 E(NOE)= 0.773 ========== spectrum 1 restraint 40 ========== set-i-atoms 30 GLU HA set-j-atoms 31 TYR HN R= 3.372 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.162 E(NOE)= 1.314 ========== spectrum 1 restraint 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.141 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.161 E(NOE)= 1.297 ========== spectrum 1 restraint 75 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.757 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.147 E(NOE)= 1.075 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.180 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.140 E(NOE)= 0.980 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.714 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.104 E(NOE)= 0.540 ========== spectrum 1 restraint 87 ========== set-i-atoms 73 ASP HA set-j-atoms 75 ASN HN R= 4.209 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.169 E(NOE)= 1.435 ========== spectrum 1 restraint 501 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.475 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.125 E(NOE)= 0.782 ========== spectrum 1 restraint 515 ========== set-i-atoms 17 LYS HA set-j-atoms 20 LYS HN R= 4.429 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.109 E(NOE)= 0.591 ========== spectrum 1 restraint 518 ========== set-i-atoms 20 LYS HB1 set-j-atoms 21 SER HN R= 4.201 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.161 E(NOE)= 1.302 ========== spectrum 1 restraint 538 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.542 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.182 E(NOE)= 1.660 ========== spectrum 1 restraint 577 ========== set-i-atoms 58 GLY HA2 set-j-atoms 60 LYS HN R= 4.650 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.110 E(NOE)= 0.600 ========== spectrum 1 restraint 594 ========== set-i-atoms 75 ASN HA set-j-atoms 76 LEU HN R= 3.408 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.108 E(NOE)= 0.583 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.414 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.184 E(NOE)= 1.690 ========== spectrum 1 restraint 627 ========== set-i-atoms 15 SER HA set-j-atoms 78 ASP HN R= 4.122 NOE= 0.00 (- 0.00/+ 4.01) Delta= -0.112 E(NOE)= 0.631 ========== spectrum 1 restraint 647 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.117 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.167 E(NOE)= 1.403 ========== spectrum 1 restraint 792 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.358 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.128 E(NOE)= 0.822 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.756 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.306 E(NOE)= 4.692 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 18 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 18 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 18.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.215159E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 0 RMS deviation= 0.744 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.743844 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 36 N | 36 CA ) 1.402 1.458 -0.056 0.787 250.000 ( 56 C | 57 N ) 1.264 1.329 -0.065 1.058 250.000 ( 75 N | 75 CA ) 1.515 1.458 0.057 0.800 250.000 ( 76 C | 77 N ) 1.278 1.329 -0.051 0.659 250.000 ( 89 C | 90 N ) 1.274 1.329 -0.055 0.770 250.000 ( 95 CA | 95 CB ) 1.597 1.540 0.057 0.800 250.000 ( 96 CA | 96 CB ) 1.594 1.540 0.054 0.718 250.000 ( 97 C | 98 N ) 1.278 1.329 -0.051 0.656 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 8 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188288E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 8.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 13 C | 14 N | 14 HN ) 124.411 119.249 5.162 0.406 50.000 ( 20 CA | 20 CB | 20 HB1 ) 103.511 109.283 -5.772 0.508 50.000 ( 46 CB | 46 OG | 46 HG ) 104.187 109.497 -5.310 0.429 50.000 ( 50 HN | 50 N | 50 CA ) 113.734 119.237 -5.503 0.461 50.000 ( 50 CG | 50 CD1 | 50 HD1 ) 118.839 124.504 -5.665 0.489 50.000 ( 53 N | 53 CA | 53 C ) 105.745 111.140 -5.395 2.216 250.000 ( 60 CE | 60 NZ | 60 HZ1 ) 114.639 109.469 5.170 0.407 50.000 ( 68 N | 68 CA | 68 HA ) 102.297 108.051 -5.754 0.504 50.000 ( 72 HA | 72 CA | 72 C ) 103.782 108.991 -5.209 0.413 50.000 ( 73 N | 73 CA | 73 C ) 116.829 111.140 5.690 2.465 250.000 ( 73 HA | 73 CA | 73 C ) 102.739 108.991 -6.252 0.595 50.000 ( 76 N | 76 CA | 76 HA ) 99.329 108.051 -8.722 1.159 50.000 ( 76 N | 76 CA | 76 CB ) 116.232 110.476 5.756 2.523 250.000 ( 76 N | 76 CA | 76 C ) 118.193 111.140 7.054 3.789 250.000 ( 76 HA | 76 CA | 76 C ) 100.163 108.991 -8.829 1.187 50.000 ( 76 CA | 76 CB | 76 HB2 ) 103.945 109.283 -5.339 0.434 50.000 ( 75 C | 76 N | 76 HN ) 114.007 119.249 -5.241 0.418 50.000 ( 85 N | 85 CA | 85 C ) 105.870 111.140 -5.269 2.114 250.000 ( 87 HA | 87 CA | 87 C ) 103.501 108.991 -5.491 0.459 50.000 ( 88 HH11| 88 NH1 | 88 HH12) 114.231 120.002 -5.771 0.507 50.000 ( 89 HN | 89 N | 89 CA ) 113.610 119.237 -5.627 0.482 50.000 ( 95 CB | 95 CA | 95 C ) 114.517 109.075 5.442 2.255 250.000 ( 98 N | 98 CA | 98 C ) 103.590 112.500 -8.910 6.046 250.000 ( 97 C | 98 N | 98 CA ) 126.679 120.586 6.093 2.827 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 24 RMS deviation= 1.161 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.16077 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 24.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 172.364 180.000 7.636 1.776 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.604 180.000 -5.396 0.887 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -174.229 180.000 -5.771 1.015 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) -174.800 180.000 -5.200 0.824 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 171.976 180.000 8.024 1.961 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -173.283 180.000 -6.717 1.374 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) -172.988 180.000 -7.012 1.498 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 171.429 180.000 8.571 2.238 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.128 180.000 -7.872 1.888 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -174.547 180.000 -5.453 0.906 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -174.256 180.000 -5.744 1.005 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 169.026 180.000 10.974 3.669 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -173.894 180.000 -6.106 1.136 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 174.426 180.000 5.574 0.946 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -171.877 180.000 -8.123 2.010 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.697 180.000 5.303 0.857 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -172.173 180.000 -7.827 1.866 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) 173.350 180.000 6.650 1.347 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) -174.362 180.000 -5.638 0.968 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.122 180.000 -5.878 1.052 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) -173.088 180.000 -6.912 1.455 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 170.254 180.000 9.746 2.893 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -174.364 180.000 -5.636 0.968 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -172.534 180.000 -7.466 1.698 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 172.526 180.000 7.474 1.702 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 168.831 180.000 11.169 3.800 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 26 RMS deviation= 1.518 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.51840 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 26.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4920 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4920 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9397 exclusions, 4287 interactions(1-4) and 5110 GB exclusions NBONDS: found 175223 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3445.271 grad(E)=2.640 E(BOND)=57.532 E(ANGL)=218.341 | | E(DIHE)=450.355 E(IMPR)=78.875 E(VDW )=-461.279 E(ELEC)=-3822.595 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=28.748 | | 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 | ------------------------------------------------------------------------------- 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: 1677 atoms have been selected out of 4920 ASSFIL: file /u/volkman/at1g16640/9valid/7e/refined_input/refined_19.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= 4920 current= 0 HEAP: maximum use= 2481646 current use= 822672 X-PLOR: total CPU time= 986.5200 s X-PLOR: entry time at 00:05:59 27-Dec-04 X-PLOR: exit time at 00:22:25 27-Dec-04