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: 4-Feb-06 11:32:58 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_12.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_12.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_12.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_12.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/lytle/at5g39720/9valid/77/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: 4-Feb-06 10:48:33 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/francis/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/francis/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/lytle/at5g39720/9valid/77/analyzed_input/analyzed_12.pdb" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -4442.7 COOR>REMARK E-NOE_restraints: 31.5629 COOR>REMARK E-CDIH_restraints: 9.71012 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.781501E-02 COOR>REMARK RMS-CDIH_restraints: 0.918309 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 1 2 17 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 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: 4-Feb-06 11:32:44 created by user: COOR>ATOM 1 HA1 GLY 1 69.172 6.082 -20.294 1.00 36.93 COOR>ATOM 2 HA2 GLY 1 67.985 7.371 -20.421 1.00 36.93 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 70.853000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -35.930000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 35.806000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -27.705000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 20.195000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -33.725000 X-PLOR>evaluate ($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= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2824(MAXA= 36000) NBOND= 2848(MAXB= 36000) NTHETA= 5123(MAXT= 36000) NGRP= 185(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3472(MAXA= 36000) NBOND= 3280(MAXB= 36000) NTHETA= 5339(MAXT= 36000) NGRP= 401(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2839(MAXA= 36000) NBOND= 2858(MAXB= 36000) NTHETA= 5128(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3487(MAXA= 36000) NBOND= 3290(MAXB= 36000) NTHETA= 5344(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2839(MAXA= 36000) NBOND= 2858(MAXB= 36000) NTHETA= 5128(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3487(MAXA= 36000) NBOND= 3290(MAXB= 36000) NTHETA= 5344(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2899(MAXA= 36000) NBOND= 2898(MAXB= 36000) NTHETA= 5148(MAXT= 36000) NGRP= 210(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3547(MAXA= 36000) NBOND= 3330(MAXB= 36000) NTHETA= 5364(MAXT= 36000) NGRP= 426(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3130(MAXA= 36000) NBOND= 3052(MAXB= 36000) NTHETA= 5225(MAXT= 36000) NGRP= 287(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3778(MAXA= 36000) NBOND= 3484(MAXB= 36000) NTHETA= 5441(MAXT= 36000) NGRP= 503(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3256(MAXA= 36000) NBOND= 3136(MAXB= 36000) NTHETA= 5267(MAXT= 36000) NGRP= 329(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3904(MAXA= 36000) NBOND= 3568(MAXB= 36000) NTHETA= 5483(MAXT= 36000) NGRP= 545(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3256(MAXA= 36000) NBOND= 3136(MAXB= 36000) NTHETA= 5267(MAXT= 36000) NGRP= 329(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3904(MAXA= 36000) NBOND= 3568(MAXB= 36000) NTHETA= 5483(MAXT= 36000) NGRP= 545(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3283(MAXA= 36000) NBOND= 3154(MAXB= 36000) NTHETA= 5276(MAXT= 36000) NGRP= 338(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3931(MAXA= 36000) NBOND= 3586(MAXB= 36000) NTHETA= 5492(MAXT= 36000) NGRP= 554(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3388(MAXA= 36000) NBOND= 3224(MAXB= 36000) NTHETA= 5311(MAXT= 36000) NGRP= 373(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4036(MAXA= 36000) NBOND= 3656(MAXB= 36000) NTHETA= 5527(MAXT= 36000) NGRP= 589(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3397(MAXA= 36000) NBOND= 3230(MAXB= 36000) NTHETA= 5314(MAXT= 36000) NGRP= 376(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4045(MAXA= 36000) NBOND= 3662(MAXB= 36000) NTHETA= 5530(MAXT= 36000) NGRP= 592(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3397(MAXA= 36000) NBOND= 3230(MAXB= 36000) NTHETA= 5314(MAXT= 36000) NGRP= 376(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4045(MAXA= 36000) NBOND= 3662(MAXB= 36000) NTHETA= 5530(MAXT= 36000) NGRP= 592(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3397(MAXA= 36000) NBOND= 3230(MAXB= 36000) NTHETA= 5314(MAXT= 36000) NGRP= 376(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4045(MAXA= 36000) NBOND= 3662(MAXB= 36000) NTHETA= 5530(MAXT= 36000) NGRP= 592(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3526(MAXA= 36000) NBOND= 3316(MAXB= 36000) NTHETA= 5357(MAXT= 36000) NGRP= 419(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4174(MAXA= 36000) NBOND= 3748(MAXB= 36000) NTHETA= 5573(MAXT= 36000) NGRP= 635(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3619(MAXA= 36000) NBOND= 3378(MAXB= 36000) NTHETA= 5388(MAXT= 36000) NGRP= 450(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4267(MAXA= 36000) NBOND= 3810(MAXB= 36000) NTHETA= 5604(MAXT= 36000) NGRP= 666(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3619(MAXA= 36000) NBOND= 3378(MAXB= 36000) NTHETA= 5388(MAXT= 36000) NGRP= 450(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4267(MAXA= 36000) NBOND= 3810(MAXB= 36000) NTHETA= 5604(MAXT= 36000) NGRP= 666(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3619(MAXA= 36000) NBOND= 3378(MAXB= 36000) NTHETA= 5388(MAXT= 36000) NGRP= 450(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4267(MAXA= 36000) NBOND= 3810(MAXB= 36000) NTHETA= 5604(MAXT= 36000) NGRP= 666(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3682(MAXA= 36000) NBOND= 3420(MAXB= 36000) NTHETA= 5409(MAXT= 36000) NGRP= 471(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4330(MAXA= 36000) NBOND= 3852(MAXB= 36000) NTHETA= 5625(MAXT= 36000) NGRP= 687(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3706(MAXA= 36000) NBOND= 3436(MAXB= 36000) NTHETA= 5417(MAXT= 36000) NGRP= 479(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4354(MAXA= 36000) NBOND= 3868(MAXB= 36000) NTHETA= 5633(MAXT= 36000) NGRP= 695(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3727(MAXA= 36000) NBOND= 3450(MAXB= 36000) NTHETA= 5424(MAXT= 36000) NGRP= 486(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4375(MAXA= 36000) NBOND= 3882(MAXB= 36000) NTHETA= 5640(MAXT= 36000) NGRP= 702(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3757(MAXA= 36000) NBOND= 3470(MAXB= 36000) NTHETA= 5434(MAXT= 36000) NGRP= 496(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4405(MAXA= 36000) NBOND= 3902(MAXB= 36000) NTHETA= 5650(MAXT= 36000) NGRP= 712(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3769(MAXA= 36000) NBOND= 3478(MAXB= 36000) NTHETA= 5438(MAXT= 36000) NGRP= 500(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4417(MAXA= 36000) NBOND= 3910(MAXB= 36000) NTHETA= 5654(MAXT= 36000) NGRP= 716(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3769(MAXA= 36000) NBOND= 3478(MAXB= 36000) NTHETA= 5438(MAXT= 36000) NGRP= 500(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4417(MAXA= 36000) NBOND= 3910(MAXB= 36000) NTHETA= 5654(MAXT= 36000) NGRP= 716(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3811(MAXA= 36000) NBOND= 3506(MAXB= 36000) NTHETA= 5452(MAXT= 36000) NGRP= 514(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4459(MAXA= 36000) NBOND= 3938(MAXB= 36000) NTHETA= 5668(MAXT= 36000) NGRP= 730(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4048(MAXA= 36000) NBOND= 3664(MAXB= 36000) NTHETA= 5531(MAXT= 36000) NGRP= 593(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4696(MAXA= 36000) NBOND= 4096(MAXB= 36000) NTHETA= 5747(MAXT= 36000) NGRP= 809(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4279(MAXA= 36000) NBOND= 3818(MAXB= 36000) NTHETA= 5608(MAXT= 36000) NGRP= 670(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4927(MAXA= 36000) NBOND= 4250(MAXB= 36000) NTHETA= 5824(MAXT= 36000) NGRP= 886(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4432(MAXA= 36000) NBOND= 3920(MAXB= 36000) NTHETA= 5659(MAXT= 36000) NGRP= 721(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5080(MAXA= 36000) NBOND= 4352(MAXB= 36000) NTHETA= 5875(MAXT= 36000) NGRP= 937(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4471(MAXA= 36000) NBOND= 3946(MAXB= 36000) NTHETA= 5672(MAXT= 36000) NGRP= 734(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5119(MAXA= 36000) NBOND= 4378(MAXB= 36000) NTHETA= 5888(MAXT= 36000) NGRP= 950(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4618(MAXA= 36000) NBOND= 4044(MAXB= 36000) NTHETA= 5721(MAXT= 36000) NGRP= 783(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5266(MAXA= 36000) NBOND= 4476(MAXB= 36000) NTHETA= 5937(MAXT= 36000) NGRP= 999(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4900(MAXA= 36000) NBOND= 4232(MAXB= 36000) NTHETA= 5815(MAXT= 36000) NGRP= 877(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5548(MAXA= 36000) NBOND= 4664(MAXB= 36000) NTHETA= 6031(MAXT= 36000) NGRP= 1093(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5050(MAXA= 36000) NBOND= 4332(MAXB= 36000) NTHETA= 5865(MAXT= 36000) NGRP= 927(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5698(MAXA= 36000) NBOND= 4764(MAXB= 36000) NTHETA= 6081(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5050(MAXA= 36000) NBOND= 4332(MAXB= 36000) NTHETA= 5865(MAXT= 36000) NGRP= 927(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5698(MAXA= 36000) NBOND= 4764(MAXB= 36000) NTHETA= 6081(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5050(MAXA= 36000) NBOND= 4332(MAXB= 36000) NTHETA= 5865(MAXT= 36000) NGRP= 927(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5698(MAXA= 36000) NBOND= 4764(MAXB= 36000) NTHETA= 6081(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5254(MAXA= 36000) NBOND= 4468(MAXB= 36000) NTHETA= 5933(MAXT= 36000) NGRP= 995(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4900(MAXB= 36000) NTHETA= 6149(MAXT= 36000) NGRP= 1211(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5362(MAXA= 36000) NBOND= 4540(MAXB= 36000) NTHETA= 5969(MAXT= 36000) NGRP= 1031(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6010(MAXA= 36000) NBOND= 4972(MAXB= 36000) NTHETA= 6185(MAXT= 36000) NGRP= 1247(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5362(MAXA= 36000) NBOND= 4540(MAXB= 36000) NTHETA= 5969(MAXT= 36000) NGRP= 1031(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6010(MAXA= 36000) NBOND= 4972(MAXB= 36000) NTHETA= 6185(MAXT= 36000) NGRP= 1247(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5362(MAXA= 36000) NBOND= 4540(MAXB= 36000) NTHETA= 5969(MAXT= 36000) NGRP= 1031(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6010(MAXA= 36000) NBOND= 4972(MAXB= 36000) NTHETA= 6185(MAXT= 36000) NGRP= 1247(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5374(MAXA= 36000) NBOND= 4548(MAXB= 36000) NTHETA= 5973(MAXT= 36000) NGRP= 1035(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6022(MAXA= 36000) NBOND= 4980(MAXB= 36000) NTHETA= 6189(MAXT= 36000) NGRP= 1251(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5377(MAXA= 36000) NBOND= 4550(MAXB= 36000) NTHETA= 5974(MAXT= 36000) NGRP= 1036(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6025(MAXA= 36000) NBOND= 4982(MAXB= 36000) NTHETA= 6190(MAXT= 36000) NGRP= 1252(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5497(MAXA= 36000) NBOND= 4630(MAXB= 36000) NTHETA= 6014(MAXT= 36000) NGRP= 1076(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6145(MAXA= 36000) NBOND= 5062(MAXB= 36000) NTHETA= 6230(MAXT= 36000) NGRP= 1292(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5701(MAXA= 36000) NBOND= 4766(MAXB= 36000) NTHETA= 6082(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6349(MAXA= 36000) NBOND= 5198(MAXB= 36000) NTHETA= 6298(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5725(MAXA= 36000) NBOND= 4782(MAXB= 36000) NTHETA= 6090(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6373(MAXA= 36000) NBOND= 5214(MAXB= 36000) NTHETA= 6306(MAXT= 36000) NGRP= 1368(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5725(MAXA= 36000) NBOND= 4782(MAXB= 36000) NTHETA= 6090(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6373(MAXA= 36000) NBOND= 5214(MAXB= 36000) NTHETA= 6306(MAXT= 36000) NGRP= 1368(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5935(MAXA= 36000) NBOND= 4922(MAXB= 36000) NTHETA= 6160(MAXT= 36000) NGRP= 1222(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6583(MAXA= 36000) NBOND= 5354(MAXB= 36000) NTHETA= 6376(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6001(MAXA= 36000) NBOND= 4966(MAXB= 36000) NTHETA= 6182(MAXT= 36000) NGRP= 1244(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6649(MAXA= 36000) NBOND= 5398(MAXB= 36000) NTHETA= 6398(MAXT= 36000) NGRP= 1460(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6175(MAXA= 36000) NBOND= 5082(MAXB= 36000) NTHETA= 6240(MAXT= 36000) NGRP= 1302(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6823(MAXA= 36000) NBOND= 5514(MAXB= 36000) NTHETA= 6456(MAXT= 36000) NGRP= 1518(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6175(MAXA= 36000) NBOND= 5082(MAXB= 36000) NTHETA= 6240(MAXT= 36000) NGRP= 1302(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6823(MAXA= 36000) NBOND= 5514(MAXB= 36000) NTHETA= 6456(MAXT= 36000) NGRP= 1518(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6310(MAXA= 36000) NBOND= 5172(MAXB= 36000) NTHETA= 6285(MAXT= 36000) NGRP= 1347(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6958(MAXA= 36000) NBOND= 5604(MAXB= 36000) NTHETA= 6501(MAXT= 36000) NGRP= 1563(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5332(MAXB= 36000) NTHETA= 6365(MAXT= 36000) NGRP= 1427(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7198(MAXA= 36000) NBOND= 5764(MAXB= 36000) NTHETA= 6581(MAXT= 36000) NGRP= 1643(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6664(MAXA= 36000) NBOND= 5408(MAXB= 36000) NTHETA= 6403(MAXT= 36000) NGRP= 1465(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7312(MAXA= 36000) NBOND= 5840(MAXB= 36000) NTHETA= 6619(MAXT= 36000) NGRP= 1681(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6673(MAXA= 36000) NBOND= 5414(MAXB= 36000) NTHETA= 6406(MAXT= 36000) NGRP= 1468(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7321(MAXA= 36000) NBOND= 5846(MAXB= 36000) NTHETA= 6622(MAXT= 36000) NGRP= 1684(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6673(MAXA= 36000) NBOND= 5414(MAXB= 36000) NTHETA= 6406(MAXT= 36000) NGRP= 1468(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7321(MAXA= 36000) NBOND= 5846(MAXB= 36000) NTHETA= 6622(MAXT= 36000) NGRP= 1684(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6676(MAXA= 36000) NBOND= 5416(MAXB= 36000) NTHETA= 6407(MAXT= 36000) NGRP= 1469(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7324(MAXA= 36000) NBOND= 5848(MAXB= 36000) NTHETA= 6623(MAXT= 36000) NGRP= 1685(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6676(MAXA= 36000) NBOND= 5416(MAXB= 36000) NTHETA= 6407(MAXT= 36000) NGRP= 1469(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7324(MAXA= 36000) NBOND= 5848(MAXB= 36000) NTHETA= 6623(MAXT= 36000) NGRP= 1685(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6676(MAXA= 36000) NBOND= 5416(MAXB= 36000) NTHETA= 6407(MAXT= 36000) NGRP= 1469(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7324(MAXA= 36000) NBOND= 5848(MAXB= 36000) NTHETA= 6623(MAXT= 36000) NGRP= 1685(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6676(MAXA= 36000) NBOND= 5416(MAXB= 36000) NTHETA= 6407(MAXT= 36000) NGRP= 1469(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7324(MAXA= 36000) NBOND= 5848(MAXB= 36000) NTHETA= 6623(MAXT= 36000) NGRP= 1685(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6676(MAXA= 36000) NBOND= 5416(MAXB= 36000) NTHETA= 6407(MAXT= 36000) NGRP= 1469(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7324(MAXA= 36000) NBOND= 5848(MAXB= 36000) NTHETA= 6623(MAXT= 36000) NGRP= 1685(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6676(MAXA= 36000) NBOND= 5416(MAXB= 36000) NTHETA= 6407(MAXT= 36000) NGRP= 1469(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7324(MAXA= 36000) NBOND= 5848(MAXB= 36000) NTHETA= 6623(MAXT= 36000) NGRP= 1685(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6676(MAXA= 36000) NBOND= 5416(MAXB= 36000) NTHETA= 6407(MAXT= 36000) NGRP= 1469(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7324(MAXA= 36000) NBOND= 5848(MAXB= 36000) NTHETA= 6623(MAXT= 36000) NGRP= 1685(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6769(MAXA= 36000) NBOND= 5478(MAXB= 36000) NTHETA= 6438(MAXT= 36000) NGRP= 1500(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7417(MAXA= 36000) NBOND= 5910(MAXB= 36000) NTHETA= 6654(MAXT= 36000) NGRP= 1716(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6949(MAXA= 36000) NBOND= 5598(MAXB= 36000) NTHETA= 6498(MAXT= 36000) NGRP= 1560(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7597(MAXA= 36000) NBOND= 6030(MAXB= 36000) NTHETA= 6714(MAXT= 36000) NGRP= 1776(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7006(MAXA= 36000) NBOND= 5636(MAXB= 36000) NTHETA= 6517(MAXT= 36000) NGRP= 1579(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7654(MAXA= 36000) NBOND= 6068(MAXB= 36000) NTHETA= 6733(MAXT= 36000) NGRP= 1795(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7006(MAXA= 36000) NBOND= 5636(MAXB= 36000) NTHETA= 6517(MAXT= 36000) NGRP= 1579(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7654(MAXA= 36000) NBOND= 6068(MAXB= 36000) NTHETA= 6733(MAXT= 36000) NGRP= 1795(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7195(MAXA= 36000) NBOND= 5762(MAXB= 36000) NTHETA= 6580(MAXT= 36000) NGRP= 1642(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7843(MAXA= 36000) NBOND= 6194(MAXB= 36000) NTHETA= 6796(MAXT= 36000) NGRP= 1858(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7210(MAXA= 36000) NBOND= 5772(MAXB= 36000) NTHETA= 6585(MAXT= 36000) NGRP= 1647(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7858(MAXA= 36000) NBOND= 6204(MAXB= 36000) NTHETA= 6801(MAXT= 36000) NGRP= 1863(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7378(MAXA= 36000) NBOND= 5884(MAXB= 36000) NTHETA= 6641(MAXT= 36000) NGRP= 1703(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8026(MAXA= 36000) NBOND= 6316(MAXB= 36000) NTHETA= 6857(MAXT= 36000) NGRP= 1919(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7378(MAXA= 36000) NBOND= 5884(MAXB= 36000) NTHETA= 6641(MAXT= 36000) NGRP= 1703(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8026(MAXA= 36000) NBOND= 6316(MAXB= 36000) NTHETA= 6857(MAXT= 36000) NGRP= 1919(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7519(MAXA= 36000) NBOND= 5978(MAXB= 36000) NTHETA= 6688(MAXT= 36000) NGRP= 1750(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8167(MAXA= 36000) NBOND= 6410(MAXB= 36000) NTHETA= 6904(MAXT= 36000) NGRP= 1966(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7738(MAXA= 36000) NBOND= 6124(MAXB= 36000) NTHETA= 6761(MAXT= 36000) NGRP= 1823(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8386(MAXA= 36000) NBOND= 6556(MAXB= 36000) NTHETA= 6977(MAXT= 36000) NGRP= 2039(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7846(MAXA= 36000) NBOND= 6196(MAXB= 36000) NTHETA= 6797(MAXT= 36000) NGRP= 1859(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8494(MAXA= 36000) NBOND= 6628(MAXB= 36000) NTHETA= 7013(MAXT= 36000) NGRP= 2075(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7846(MAXA= 36000) NBOND= 6196(MAXB= 36000) NTHETA= 6797(MAXT= 36000) NGRP= 1859(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8494(MAXA= 36000) NBOND= 6628(MAXB= 36000) NTHETA= 7013(MAXT= 36000) NGRP= 2075(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7849(MAXA= 36000) NBOND= 6198(MAXB= 36000) NTHETA= 6798(MAXT= 36000) NGRP= 1860(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8497(MAXA= 36000) NBOND= 6630(MAXB= 36000) NTHETA= 7014(MAXT= 36000) NGRP= 2076(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7864(MAXA= 36000) NBOND= 6208(MAXB= 36000) NTHETA= 6803(MAXT= 36000) NGRP= 1865(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8512(MAXA= 36000) NBOND= 6640(MAXB= 36000) NTHETA= 7019(MAXT= 36000) NGRP= 2081(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7864(MAXA= 36000) NBOND= 6208(MAXB= 36000) NTHETA= 6803(MAXT= 36000) NGRP= 1865(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8512(MAXA= 36000) NBOND= 6640(MAXB= 36000) NTHETA= 7019(MAXT= 36000) NGRP= 2081(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7864(MAXA= 36000) NBOND= 6208(MAXB= 36000) NTHETA= 6803(MAXT= 36000) NGRP= 1865(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8512(MAXA= 36000) NBOND= 6640(MAXB= 36000) NTHETA= 7019(MAXT= 36000) NGRP= 2081(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7864(MAXA= 36000) NBOND= 6208(MAXB= 36000) NTHETA= 6803(MAXT= 36000) NGRP= 1865(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8512(MAXA= 36000) NBOND= 6640(MAXB= 36000) NTHETA= 7019(MAXT= 36000) NGRP= 2081(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7864(MAXA= 36000) NBOND= 6208(MAXB= 36000) NTHETA= 6803(MAXT= 36000) NGRP= 1865(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8512(MAXA= 36000) NBOND= 6640(MAXB= 36000) NTHETA= 7019(MAXT= 36000) NGRP= 2081(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7864(MAXA= 36000) NBOND= 6208(MAXB= 36000) NTHETA= 6803(MAXT= 36000) NGRP= 1865(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8512(MAXA= 36000) NBOND= 6640(MAXB= 36000) NTHETA= 7019(MAXT= 36000) NGRP= 2081(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7864(MAXA= 36000) NBOND= 6208(MAXB= 36000) NTHETA= 6803(MAXT= 36000) NGRP= 1865(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8512(MAXA= 36000) NBOND= 6640(MAXB= 36000) NTHETA= 7019(MAXT= 36000) NGRP= 2081(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7870(MAXA= 36000) NBOND= 6212(MAXB= 36000) NTHETA= 6805(MAXT= 36000) NGRP= 1867(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8518(MAXA= 36000) NBOND= 6644(MAXB= 36000) NTHETA= 7021(MAXT= 36000) NGRP= 2083(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7900(MAXA= 36000) NBOND= 6232(MAXB= 36000) NTHETA= 6815(MAXT= 36000) NGRP= 1877(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8548(MAXA= 36000) NBOND= 6664(MAXB= 36000) NTHETA= 7031(MAXT= 36000) NGRP= 2093(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7903(MAXA= 36000) NBOND= 6234(MAXB= 36000) NTHETA= 6816(MAXT= 36000) NGRP= 1878(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8551(MAXA= 36000) NBOND= 6666(MAXB= 36000) NTHETA= 7032(MAXT= 36000) NGRP= 2094(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7903(MAXA= 36000) NBOND= 6234(MAXB= 36000) NTHETA= 6816(MAXT= 36000) NGRP= 1878(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8551(MAXA= 36000) NBOND= 6666(MAXB= 36000) NTHETA= 7032(MAXT= 36000) NGRP= 2094(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8068(MAXA= 36000) NBOND= 6344(MAXB= 36000) NTHETA= 6871(MAXT= 36000) NGRP= 1933(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8716(MAXA= 36000) NBOND= 6776(MAXB= 36000) NTHETA= 7087(MAXT= 36000) NGRP= 2149(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8332(MAXA= 36000) NBOND= 6520(MAXB= 36000) NTHETA= 6959(MAXT= 36000) NGRP= 2021(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8980(MAXA= 36000) NBOND= 6952(MAXB= 36000) NTHETA= 7175(MAXT= 36000) NGRP= 2237(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8386(MAXA= 36000) NBOND= 6556(MAXB= 36000) NTHETA= 6977(MAXT= 36000) NGRP= 2039(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9034(MAXA= 36000) NBOND= 6988(MAXB= 36000) NTHETA= 7193(MAXT= 36000) NGRP= 2255(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8386(MAXA= 36000) NBOND= 6556(MAXB= 36000) NTHETA= 6977(MAXT= 36000) NGRP= 2039(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9034(MAXA= 36000) NBOND= 6988(MAXB= 36000) NTHETA= 7193(MAXT= 36000) NGRP= 2255(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8446(MAXA= 36000) NBOND= 6596(MAXB= 36000) NTHETA= 6997(MAXT= 36000) NGRP= 2059(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9094(MAXA= 36000) NBOND= 7028(MAXB= 36000) NTHETA= 7213(MAXT= 36000) NGRP= 2275(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8563(MAXA= 36000) NBOND= 6674(MAXB= 36000) NTHETA= 7036(MAXT= 36000) NGRP= 2098(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9211(MAXA= 36000) NBOND= 7106(MAXB= 36000) NTHETA= 7252(MAXT= 36000) NGRP= 2314(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8563(MAXA= 36000) NBOND= 6674(MAXB= 36000) NTHETA= 7036(MAXT= 36000) NGRP= 2098(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9211(MAXA= 36000) NBOND= 7106(MAXB= 36000) NTHETA= 7252(MAXT= 36000) NGRP= 2314(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8563(MAXA= 36000) NBOND= 6674(MAXB= 36000) NTHETA= 7036(MAXT= 36000) NGRP= 2098(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9211(MAXA= 36000) NBOND= 7106(MAXB= 36000) NTHETA= 7252(MAXT= 36000) NGRP= 2314(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8563(MAXA= 36000) NBOND= 6674(MAXB= 36000) NTHETA= 7036(MAXT= 36000) NGRP= 2098(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9211(MAXA= 36000) NBOND= 7106(MAXB= 36000) NTHETA= 7252(MAXT= 36000) NGRP= 2314(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8563(MAXA= 36000) NBOND= 6674(MAXB= 36000) NTHETA= 7036(MAXT= 36000) NGRP= 2098(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9211(MAXA= 36000) NBOND= 7106(MAXB= 36000) NTHETA= 7252(MAXT= 36000) NGRP= 2314(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8563(MAXA= 36000) NBOND= 6674(MAXB= 36000) NTHETA= 7036(MAXT= 36000) NGRP= 2098(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9211(MAXA= 36000) NBOND= 7106(MAXB= 36000) NTHETA= 7252(MAXT= 36000) NGRP= 2314(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8563(MAXA= 36000) NBOND= 6674(MAXB= 36000) NTHETA= 7036(MAXT= 36000) NGRP= 2098(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9211(MAXA= 36000) NBOND= 7106(MAXB= 36000) NTHETA= 7252(MAXT= 36000) NGRP= 2314(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8563(MAXA= 36000) NBOND= 6674(MAXB= 36000) NTHETA= 7036(MAXT= 36000) NGRP= 2098(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9211(MAXA= 36000) NBOND= 7106(MAXB= 36000) NTHETA= 7252(MAXT= 36000) NGRP= 2314(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8563(MAXA= 36000) NBOND= 6674(MAXB= 36000) NTHETA= 7036(MAXT= 36000) NGRP= 2098(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9211(MAXA= 36000) NBOND= 7106(MAXB= 36000) NTHETA= 7252(MAXT= 36000) NGRP= 2314(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8563(MAXA= 36000) NBOND= 6674(MAXB= 36000) NTHETA= 7036(MAXT= 36000) NGRP= 2098(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9211(MAXA= 36000) NBOND= 7106(MAXB= 36000) NTHETA= 7252(MAXT= 36000) NGRP= 2314(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8563(MAXA= 36000) NBOND= 6674(MAXB= 36000) NTHETA= 7036(MAXT= 36000) NGRP= 2098(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9211(MAXA= 36000) NBOND= 7106(MAXB= 36000) NTHETA= 7252(MAXT= 36000) NGRP= 2314(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8563(MAXA= 36000) NBOND= 6674(MAXB= 36000) NTHETA= 7036(MAXT= 36000) NGRP= 2098(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9211(MAXA= 36000) NBOND= 7106(MAXB= 36000) NTHETA= 7252(MAXT= 36000) NGRP= 2314(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8566(MAXA= 36000) NBOND= 6676(MAXB= 36000) NTHETA= 7037(MAXT= 36000) NGRP= 2099(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9214(MAXA= 36000) NBOND= 7108(MAXB= 36000) NTHETA= 7253(MAXT= 36000) NGRP= 2315(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8566(MAXA= 36000) NBOND= 6676(MAXB= 36000) NTHETA= 7037(MAXT= 36000) NGRP= 2099(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9214(MAXA= 36000) NBOND= 7108(MAXB= 36000) NTHETA= 7253(MAXT= 36000) NGRP= 2315(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8566(MAXA= 36000) NBOND= 6676(MAXB= 36000) NTHETA= 7037(MAXT= 36000) NGRP= 2099(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9214(MAXA= 36000) NBOND= 7108(MAXB= 36000) NTHETA= 7253(MAXT= 36000) NGRP= 2315(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8683(MAXA= 36000) NBOND= 6754(MAXB= 36000) NTHETA= 7076(MAXT= 36000) NGRP= 2138(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9331(MAXA= 36000) NBOND= 7186(MAXB= 36000) NTHETA= 7292(MAXT= 36000) NGRP= 2354(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8881(MAXA= 36000) NBOND= 6886(MAXB= 36000) NTHETA= 7142(MAXT= 36000) NGRP= 2204(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9529(MAXA= 36000) NBOND= 7318(MAXB= 36000) NTHETA= 7358(MAXT= 36000) NGRP= 2420(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8881(MAXA= 36000) NBOND= 6886(MAXB= 36000) NTHETA= 7142(MAXT= 36000) NGRP= 2204(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9529(MAXA= 36000) NBOND= 7318(MAXB= 36000) NTHETA= 7358(MAXT= 36000) NGRP= 2420(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8881(MAXA= 36000) NBOND= 6886(MAXB= 36000) NTHETA= 7142(MAXT= 36000) NGRP= 2204(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9529(MAXA= 36000) NBOND= 7318(MAXB= 36000) NTHETA= 7358(MAXT= 36000) NGRP= 2420(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8968(MAXA= 36000) NBOND= 6944(MAXB= 36000) NTHETA= 7171(MAXT= 36000) NGRP= 2233(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9616(MAXA= 36000) NBOND= 7376(MAXB= 36000) NTHETA= 7387(MAXT= 36000) NGRP= 2449(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9139(MAXA= 36000) NBOND= 7058(MAXB= 36000) NTHETA= 7228(MAXT= 36000) NGRP= 2290(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9787(MAXA= 36000) NBOND= 7490(MAXB= 36000) NTHETA= 7444(MAXT= 36000) NGRP= 2506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9139(MAXA= 36000) NBOND= 7058(MAXB= 36000) NTHETA= 7228(MAXT= 36000) NGRP= 2290(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9787(MAXA= 36000) NBOND= 7490(MAXB= 36000) NTHETA= 7444(MAXT= 36000) NGRP= 2506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9139(MAXA= 36000) NBOND= 7058(MAXB= 36000) NTHETA= 7228(MAXT= 36000) NGRP= 2290(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9787(MAXA= 36000) NBOND= 7490(MAXB= 36000) NTHETA= 7444(MAXT= 36000) NGRP= 2506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9139(MAXA= 36000) NBOND= 7058(MAXB= 36000) NTHETA= 7228(MAXT= 36000) NGRP= 2290(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9787(MAXA= 36000) NBOND= 7490(MAXB= 36000) NTHETA= 7444(MAXT= 36000) NGRP= 2506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9139(MAXA= 36000) NBOND= 7058(MAXB= 36000) NTHETA= 7228(MAXT= 36000) NGRP= 2290(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9787(MAXA= 36000) NBOND= 7490(MAXB= 36000) NTHETA= 7444(MAXT= 36000) NGRP= 2506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9139(MAXA= 36000) NBOND= 7058(MAXB= 36000) NTHETA= 7228(MAXT= 36000) NGRP= 2290(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9787(MAXA= 36000) NBOND= 7490(MAXB= 36000) NTHETA= 7444(MAXT= 36000) NGRP= 2506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9139(MAXA= 36000) NBOND= 7058(MAXB= 36000) NTHETA= 7228(MAXT= 36000) NGRP= 2290(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9787(MAXA= 36000) NBOND= 7490(MAXB= 36000) NTHETA= 7444(MAXT= 36000) NGRP= 2506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9139(MAXA= 36000) NBOND= 7058(MAXB= 36000) NTHETA= 7228(MAXT= 36000) NGRP= 2290(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9787(MAXA= 36000) NBOND= 7490(MAXB= 36000) NTHETA= 7444(MAXT= 36000) NGRP= 2506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9139(MAXA= 36000) NBOND= 7058(MAXB= 36000) NTHETA= 7228(MAXT= 36000) NGRP= 2290(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9787(MAXA= 36000) NBOND= 7490(MAXB= 36000) NTHETA= 7444(MAXT= 36000) NGRP= 2506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9139(MAXA= 36000) NBOND= 7058(MAXB= 36000) NTHETA= 7228(MAXT= 36000) NGRP= 2290(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9787(MAXA= 36000) NBOND= 7490(MAXB= 36000) NTHETA= 7444(MAXT= 36000) NGRP= 2506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9139(MAXA= 36000) NBOND= 7058(MAXB= 36000) NTHETA= 7228(MAXT= 36000) NGRP= 2290(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9787(MAXA= 36000) NBOND= 7490(MAXB= 36000) NTHETA= 7444(MAXT= 36000) NGRP= 2506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9139(MAXA= 36000) NBOND= 7058(MAXB= 36000) NTHETA= 7228(MAXT= 36000) NGRP= 2290(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9787(MAXA= 36000) NBOND= 7490(MAXB= 36000) NTHETA= 7444(MAXT= 36000) NGRP= 2506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9139(MAXA= 36000) NBOND= 7058(MAXB= 36000) NTHETA= 7228(MAXT= 36000) NGRP= 2290(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9787(MAXA= 36000) NBOND= 7490(MAXB= 36000) NTHETA= 7444(MAXT= 36000) NGRP= 2506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9139(MAXA= 36000) NBOND= 7058(MAXB= 36000) NTHETA= 7228(MAXT= 36000) NGRP= 2290(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9787(MAXA= 36000) NBOND= 7490(MAXB= 36000) NTHETA= 7444(MAXT= 36000) NGRP= 2506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9139(MAXA= 36000) NBOND= 7058(MAXB= 36000) NTHETA= 7228(MAXT= 36000) NGRP= 2290(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9787(MAXA= 36000) NBOND= 7490(MAXB= 36000) NTHETA= 7444(MAXT= 36000) NGRP= 2506(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9151(MAXA= 36000) NBOND= 7066(MAXB= 36000) NTHETA= 7232(MAXT= 36000) NGRP= 2294(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9799(MAXA= 36000) NBOND= 7498(MAXB= 36000) NTHETA= 7448(MAXT= 36000) NGRP= 2510(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9169(MAXA= 36000) NBOND= 7078(MAXB= 36000) NTHETA= 7238(MAXT= 36000) NGRP= 2300(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9817(MAXA= 36000) NBOND= 7510(MAXB= 36000) NTHETA= 7454(MAXT= 36000) NGRP= 2516(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9169(MAXA= 36000) NBOND= 7078(MAXB= 36000) NTHETA= 7238(MAXT= 36000) NGRP= 2300(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9817(MAXA= 36000) NBOND= 7510(MAXB= 36000) NTHETA= 7454(MAXT= 36000) NGRP= 2516(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9169(MAXA= 36000) NBOND= 7078(MAXB= 36000) NTHETA= 7238(MAXT= 36000) NGRP= 2300(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9817(MAXA= 36000) NBOND= 7510(MAXB= 36000) NTHETA= 7454(MAXT= 36000) NGRP= 2516(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9241(MAXA= 36000) NBOND= 7126(MAXB= 36000) NTHETA= 7262(MAXT= 36000) NGRP= 2324(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9889(MAXA= 36000) NBOND= 7558(MAXB= 36000) NTHETA= 7478(MAXT= 36000) NGRP= 2540(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9340(MAXA= 36000) NBOND= 7192(MAXB= 36000) NTHETA= 7295(MAXT= 36000) NGRP= 2357(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9988(MAXA= 36000) NBOND= 7624(MAXB= 36000) NTHETA= 7511(MAXT= 36000) NGRP= 2573(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9340(MAXA= 36000) NBOND= 7192(MAXB= 36000) NTHETA= 7295(MAXT= 36000) NGRP= 2357(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9988(MAXA= 36000) NBOND= 7624(MAXB= 36000) NTHETA= 7511(MAXT= 36000) NGRP= 2573(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9340(MAXA= 36000) NBOND= 7192(MAXB= 36000) NTHETA= 7295(MAXT= 36000) NGRP= 2357(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9988(MAXA= 36000) NBOND= 7624(MAXB= 36000) NTHETA= 7511(MAXT= 36000) NGRP= 2573(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9340(MAXA= 36000) NBOND= 7192(MAXB= 36000) NTHETA= 7295(MAXT= 36000) NGRP= 2357(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9988(MAXA= 36000) NBOND= 7624(MAXB= 36000) NTHETA= 7511(MAXT= 36000) NGRP= 2573(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9340(MAXA= 36000) NBOND= 7192(MAXB= 36000) NTHETA= 7295(MAXT= 36000) NGRP= 2357(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9988(MAXA= 36000) NBOND= 7624(MAXB= 36000) NTHETA= 7511(MAXT= 36000) NGRP= 2573(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9340(MAXA= 36000) NBOND= 7192(MAXB= 36000) NTHETA= 7295(MAXT= 36000) NGRP= 2357(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9988(MAXA= 36000) NBOND= 7624(MAXB= 36000) NTHETA= 7511(MAXT= 36000) NGRP= 2573(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9340(MAXA= 36000) NBOND= 7192(MAXB= 36000) NTHETA= 7295(MAXT= 36000) NGRP= 2357(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9988(MAXA= 36000) NBOND= 7624(MAXB= 36000) NTHETA= 7511(MAXT= 36000) NGRP= 2573(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9340(MAXA= 36000) NBOND= 7192(MAXB= 36000) NTHETA= 7295(MAXT= 36000) NGRP= 2357(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9988(MAXA= 36000) NBOND= 7624(MAXB= 36000) NTHETA= 7511(MAXT= 36000) NGRP= 2573(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9340(MAXA= 36000) NBOND= 7192(MAXB= 36000) NTHETA= 7295(MAXT= 36000) NGRP= 2357(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9988(MAXA= 36000) NBOND= 7624(MAXB= 36000) NTHETA= 7511(MAXT= 36000) NGRP= 2573(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9340(MAXA= 36000) NBOND= 7192(MAXB= 36000) NTHETA= 7295(MAXT= 36000) NGRP= 2357(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9988(MAXA= 36000) NBOND= 7624(MAXB= 36000) NTHETA= 7511(MAXT= 36000) NGRP= 2573(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9340(MAXA= 36000) NBOND= 7192(MAXB= 36000) NTHETA= 7295(MAXT= 36000) NGRP= 2357(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) VECTOR: minimum of selected elements = 2795.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 9340(MAXA= 36000) NBOND= 7192(MAXB= 36000) NTHETA= 7295(MAXT= 36000) NGRP= 2357(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 2794 atoms have been selected out of 9340 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/lytle/at5g39720/9valid/77/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 15 and name HN ) (resid 15 and name HB1 ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HD# ) (resid 63 and name HB ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 15 and name HA ) (resid 15 and name HD2# ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 17 and name HB2 ) (resid 78 and name HA1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD1# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD2# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD1# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 17 and name HB1 ) (resid 78 and name HA1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HB1 ) (resid 78 and name HA1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HA ) (resid 17 and name HD2# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD2# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 17 and name HD2# ) (resid 18 and name HN ) 0.000 0.000 4.630 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 19 and name HA ) (resid 20 and name HB ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 19 and name HA ) (resid 77 and name HA ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 19 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 18 and name HN ) (resid 19 and name HA ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 20 and name HN ) (resid 20 and name HB ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 79 and name HN ) (resid 79 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 32 and name HN ) (resid 32 and name HB ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 32 and name HB ) (resid 33 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 32 and name HN ) (resid 32 and name HG12 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 33 and name HN ) (resid 33 and name HB2 ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 34 and name HN ) (resid 34 and name HB ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 86 and name HA ) (resid 89 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 39 and name HA ) (resid 40 and name HD2 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 39 and name HA ) (resid 40 and name HD1 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 32 and name HG2# ) (resid 40 and name HD1 ) 0.000 0.000 3.690 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 45 and name HA ) (resid 104 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 45 and name HB# ) (resid 46 and name HN ) 0.000 0.000 3.320 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 21 and name HD# ) (resid 45 and name HB# ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 44 and name HA ) (resid 45 and name HB# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 45 and name HB# ) (resid 104 and name HA ) 0.000 0.000 3.580 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 45 and name HB# ) (resid 102 and name HG2# ) 0.000 0.000 3.850 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 48 and name HD1 ) (resid 102 and name HG2# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HB1 ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HB ) (resid 26 and name HB1 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG1# ) (resid 27 and name HA ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG2# ) (resid 27 and name HA ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 26 and name HN ) (resid 27 and name HA ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 53 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HA ) (resid 65 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HD# ) (resid 65 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HN ) (resid 65 and name HA ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 41 and name HG2 ) (resid 42 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 71 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 79 and name HA ) (resid 79 and name HG1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 42 and name HG2# ) (resid 74 and name HB1 ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 74 and name HB1 ) (resid 75 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 75 and name HG1# ) (resid 76 and name HN ) 0.000 0.000 4.150 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 20 and name HN ) (resid 75 and name HG1# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 75 and name HA ) (resid 75 and name HG2# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HB2 ) (resid 78 and name HA1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 84 and name HB2 ) (resid 84 and name HD1# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 84 and name HB2 ) (resid 84 and name HD2# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 81 and name HA ) (resid 84 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HB2 ) (resid 85 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HB1 ) (resid 84 and name HD2# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 84 and name HB1 ) (resid 84 and name HD1# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 84 and name HD2# ) (resid 97 and name HD1 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 85 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 85 and name HN ) (resid 85 and name HG2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 133 and name HN ) (resid 133 and name HG2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 87 and name HA ) (resid 87 and name HD1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 87 and name HA ) (resid 90 and name HG2# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 87 and name HA ) (resid 87 and name HD2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 98 and name HA ) (resid 99 and name HA ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 100 and name HB ) (resid 101 and name HN ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 99 and name HA ) (resid 100 and name HG2# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 101 and name HA1 ) (resid 112 and name HA ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HG2# ) (resid 102 and name HD1# ) 0.000 0.000 3.120 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 102 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 102 and name HG2# ) (resid 115 and name HB ) 0.000 0.000 4.440 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 103 and name HA ) (resid 110 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 41 and name HA ) (resid 41 and name HG1 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HB1 ) 0.000 0.000 3.600 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 111 and name HB1 ) (resid 112 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 111 and name HA ) (resid 111 and name HG1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HD1# ) (resid 112 and name HA ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 101 and name HA1 ) (resid 112 and name HA ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 114 and name HA ) (resid 115 and name HN ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 99 and name HA ) (resid 114 and name HA ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 114 and name HB2 ) (resid 115 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 20 and name HA ) (resid 114 and name HB2 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 20 and name HA ) (resid 114 and name HB1 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 114 and name HB1 ) (resid 115 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 64 and name HA ) (resid 117 and name HG2 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HE# ) (resid 117 and name HG2 ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 117 and name HE# ) (resid 121 and name HE1 ) 0.000 0.000 3.920 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 132 and name HA ) (resid 134 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 137 and name HA ) (resid 137 and name HG2 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 137 and name HA ) (resid 137 and name HG1 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 138 and name HB2 ) (resid 139 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 135 and name HA ) (resid 138 and name HB2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 138 and name HB1 ) (resid 139 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 135 and name HA ) (resid 138 and name HB1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 138 and name HN ) (resid 138 and name HG ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 144 and name HG2# ) (resid 145 and name HA ) 0.000 0.000 4.270 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 152 and name HN ) (resid 152 and name HG2 ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 41 and name HA ) (resid 41 and name HG2 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 146 and name HN ) (resid 146 and name HB ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 147 and name HA ) (resid 150 and name HB ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 147 and name HA ) (resid 150 and name HD1# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 147 and name HA ) (resid 147 and name HD# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 144 and name HG2# ) (resid 148 and name HA ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 150 and name HN ) (resid 150 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 150 and name HB ) (resid 151 and name HN ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 151 and name HN ) (resid 151 and name HG1 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 151 and name HN ) (resid 151 and name HG2 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 77 and name HN ) (resid 77 and name HG2 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 172 and name HA ) (resid 173 and name HN ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 30 and name HN ) (resid 30 and name HB# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD1# ) (resid 71 and name HN ) 0.000 0.000 5.460 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HB ) (resid 23 and name HN ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HN ) (resid 22 and name HG1# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG1# ) (resid 26 and name HB1 ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 138 and name HA ) (resid 138 and name HD1# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 15 and name HA ) (resid 15 and name HD1# ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 20 and name HA ) (resid 20 and name HG1# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 26 and name HA ) (resid 32 and name HD1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 32 and name HG2# ) (resid 39 and name HA ) 0.000 0.000 3.980 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 32 and name HG2# ) (resid 32 and name HD1# ) 0.000 0.000 2.990 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 34 and name HN ) (resid 34 and name HG2# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 34 and name HA ) (resid 34 and name HG1# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 34 and name HG1# ) (resid 35 and name HN ) 0.000 0.000 4.150 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 39 and name HG2# ) (resid 42 and name HD1# ) 0.000 0.000 2.720 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 39 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 42 and name HA ) (resid 42 and name HG11 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HB1 ) (resid 102 and name HG2# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 47 and name HB1 ) (resid 71 and name HB ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HA ) (resid 47 and name HD2# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD2# ) (resid 50 and name HE# ) 0.000 0.000 4.620 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 28 and name HA ) (resid 29 and name HD2 ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 29 and name HD2 ) (resid 30 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HG ) (resid 50 and name HB2 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 28 and name HA ) (resid 29 and name HD1 ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 28 and name HA ) (resid 29 and name HG2 ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 54 and name HB2 ) (resid 54 and name HD2 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 28 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 62 and name HA ) (resid 95 and name HE# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 63 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 63 and name HB ) (resid 64 and name HN ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 63 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 2.970 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 52 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 63 and name HG2# ) (resid 63 and name HG12 ) 0.000 0.000 3.730 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 63 and name HG2# ) (resid 117 and name HA ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HB1 ) (resid 63 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 50 and name HE# ) (resid 63 and name HG2# ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 53 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 64 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 71 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 21 and name HD# ) (resid 71 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 80 and name HN ) (resid 80 and name HG2# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 87 and name HN ) (resid 87 and name HG ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 51 and name HN ) (resid 66 and name HB2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 90 and name HA ) (resid 90 and name HG2# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 90 and name HN ) (resid 90 and name HG2# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 90 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 26 and name HE# ) (resid 90 and name HG2# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 35 and name HE# ) (resid 90 and name HG2# ) 0.000 0.000 3.670 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 86 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 35 and name HE# ) (resid 86 and name HB2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 86 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 97 and name HG2 ) (resid 98 and name HN ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 48 and name HD2 ) (resid 102 and name HG2# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 45 and name HB# ) (resid 102 and name HD1# ) 0.000 0.000 2.860 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 102 and name HB ) (resid 103 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HA ) (resid 102 and name HG2# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HN ) 0.000 0.000 3.580 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HA ) (resid 102 and name HD1# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 45 and name HA ) (resid 102 and name HD1# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 102 and name HD1# ) (resid 103 and name HA ) 0.000 0.000 4.250 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HG1 ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 110 and name HA ) (resid 111 and name HN ) 0.000 0.000 3.220 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 115 and name HN ) (resid 115 and name HG2# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 119 and name HN ) (resid 119 and name HB ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 118 and name HA ) (resid 119 and name HB ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 119 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 96 and name HB2 ) (resid 119 and name HD1# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HA ) 0.000 0.000 4.180 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 119 and name HN ) (resid 119 and name HG12 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 119 and name HN ) (resid 119 and name HG11 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HB ) (resid 26 and name HB2 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG1# ) (resid 26 and name HB2 ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 144 and name HN ) (resid 144 and name HG2# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 141 and name HA ) (resid 144 and name HG2# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 42 and name HG11 ) (resid 43 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HA ) (resid 47 and name HD1# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 66 and name HB1 ) (resid 69 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 66 and name HB2 ) (resid 69 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 87 and name HD1# ) (resid 116 and name HE# ) 0.000 0.000 4.270 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 87 and name HN ) (resid 87 and name HD1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 59 and name HA ) (resid 59 and name HD2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD2# ) (resid 118 and name HH2 ) 0.000 0.000 4.860 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 59 and name HA ) (resid 59 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD1# ) (resid 118 and name HH2 ) 0.000 0.000 4.860 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD1# ) (resid 60 and name HD# ) 0.000 0.000 4.860 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 54 and name HB2 ) (resid 54 and name HD1 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 54 and name HB1 ) (resid 54 and name HD1 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 54 and name HB1 ) (resid 54 and name HD2 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HG ) (resid 50 and name HB1 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HB2 ) (resid 102 and name HG2# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 21 and name HD# ) (resid 47 and name HB2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 27 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 34 and name HG2# ) (resid 35 and name HN ) 0.000 0.000 4.150 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HA ) (resid 84 and name HD1# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 84 and name HA ) (resid 87 and name HG ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HN ) (resid 102 and name HD1# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 102 and name HD1# ) (resid 103 and name HN ) 0.000 0.000 3.620 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HD# ) (resid 102 and name HD1# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 102 and name HD1# ) (resid 113 and name HN ) 0.000 0.000 5.050 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 75 and name HN ) (resid 102 and name HD1# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HB2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 42 and name HG2# ) (resid 74 and name HB2 ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 45 and name HB# ) (resid 74 and name HA ) 0.000 0.000 4.090 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 74 and name HA ) (resid 74 and name HD1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 132 and name HA ) (resid 135 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 140 and name HA ) (resid 143 and name HN ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 141 and name HA ) (resid 144 and name HD1# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 21 and name HA ) (resid 75 and name HG2# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 150 and name HN ) (resid 150 and name HG12 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HD# ) (resid 47 and name HB1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HE# ) (resid 47 and name HG ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 98 and name HA ) (resid 98 and name HG2# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 98 and name HG2# ) (resid 117 and name HN ) 0.000 0.000 5.280 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 99 and name HA ) (resid 100 and name HG1# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 29 and name HG1 ) (resid 30 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 28 and name HA ) (resid 29 and name HG1 ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 29 and name HG2 ) (resid 30 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 29 and name HG1 ) (resid 42 and name HD1# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 29 and name HG2 ) (resid 42 and name HD1# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 98 and name HA ) (resid 98 and name HG1# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 98 and name HN ) (resid 98 and name HG1# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 98 and name HG1# ) (resid 117 and name HN ) 0.000 0.000 5.280 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 98 and name HG1# ) (resid 99 and name HN ) 0.000 0.000 3.740 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 98 and name HG1# ) (resid 117 and name HG2 ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 33 and name HB2 ) (resid 34 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 59 and name HN ) (resid 59 and name HD1# ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 59 and name HN ) (resid 59 and name HG ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 87 and name HA ) (resid 90 and name HB ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 43 and name HB ) (resid 44 and name HN ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 62 and name HB1 ) (resid 118 and name HZ3 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 133 and name HN ) (resid 133 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 99 and name HA ) (resid 99 and name HG2# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 98 and name HA ) (resid 99 and name HG2# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 99 and name HN ) (resid 99 and name HB ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 99 and name HB ) (resid 100 and name HN ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 137 and name HN ) (resid 137 and name HG2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HD1# ) (resid 97 and name HD1 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 91 and name HB# ) (resid 95 and name HB1 ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HD2# ) (resid 97 and name HD2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HD1# ) (resid 97 and name HD2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HB1 ) (resid 115 and name HB ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HB2 ) (resid 115 and name HB ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HB2 ) (resid 102 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 21 and name HB1 ) (resid 102 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 132 and name HB2 ) (resid 133 and name HN ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 31 and name HA ) (resid 34 and name HB ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 135 and name HN ) (resid 135 and name HB1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 135 and name HB1 ) (resid 136 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 135 and name HB2 ) (resid 136 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 31 and name HB ) (resid 32 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 31 and name HA ) (resid 35 and name HN ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 134 and name HA ) (resid 134 and name HG1 ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 63 and name HG2# ) (resid 64 and name HN ) 0.000 0.000 4.770 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HE# ) (resid 63 and name HD1# ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 63 and name HG2# ) (resid 63 and name HG11 ) 0.000 0.000 3.730 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 63 and name HG12 ) (resid 117 and name HA ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 104 and name HN ) (resid 104 and name HG1 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 104 and name HN ) (resid 104 and name HG2 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 137 and name HA ) (resid 137 and name HD2 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 137 and name HA ) (resid 137 and name HD1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 75 and name HB ) (resid 76 and name HN ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 43 and name HN ) (resid 75 and name HB ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HD2# ) (resid 78 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HA ) (resid 75 and name HG1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 75 and name HA ) (resid 75 and name HG1# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 112 and name HA ) (resid 113 and name HG2# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 20 and name HG1# ) (resid 114 and name HN ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 113 and name HN ) (resid 113 and name HG1# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 112 and name HA ) (resid 113 and name HG1# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 115 and name HG2# ) (resid 117 and name HN ) 0.000 0.000 4.900 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 51 and name HN ) (resid 63 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 42 and name HA ) (resid 76 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 41 and name HA ) (resid 42 and name HA ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 42 and name HA ) (resid 42 and name HG12 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 144 and name HA ) (resid 144 and name HG2# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 144 and name HG2# ) (resid 144 and name HG12 ) 0.000 0.000 3.850 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 52 and name HB1 ) (resid 63 and name HD1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 18 and name HD2 ) (resid 84 and name HD1# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 18 and name HE1 ) (resid 84 and name HD1# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 34 and name HA ) (resid 34 and name HG2# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 117 and name HE# ) (resid 119 and name HA ) 0.000 0.000 4.740 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 119 and name HA ) (resid 119 and name HG2# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HB1 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 150 and name HA ) (resid 150 and name HG2# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 150 and name HG2# ) (resid 151 and name HA ) 0.000 0.000 3.930 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 147 and name HD# ) (resid 150 and name HG2# ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 150 and name HN ) (resid 150 and name HG2# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 150 and name HG2# ) (resid 151 and name HN ) 0.000 0.000 4.000 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 35 and name HE# ) (resid 86 and name HB1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 32 and name HA ) (resid 35 and name HE# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 35 and name HE# ) (resid 87 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 35 and name HE# ) (resid 90 and name HG1# ) 0.000 0.000 3.670 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 35 and name HE# ) (resid 87 and name HD1# ) 0.000 0.000 4.180 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 47 and name HG ) (resid 50 and name HE# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 115 and name HG2# ) (resid 116 and name HD# ) 0.000 0.000 4.740 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 21 and name HD# ) (resid 115 and name HG2# ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 43 and name HN ) (resid 43 and name HG1# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 79 and name HA ) (resid 79 and name HG2# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 168 and name HB ) (resid 169 and name HN ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 29 and name HD1 ) (resid 30 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 29 and name HA ) (resid 32 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 29 and name HA ) (resid 32 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 29 and name HA ) (resid 33 and name HN ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 29 and name HB1 ) (resid 30 and name HN ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 29 and name HB2 ) (resid 30 and name HN ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 103 and name HB ) (resid 110 and name HA ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HA ) (resid 17 and name HD1# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 17 and name HN ) (resid 17 and name HD1# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 17 and name HD1# ) (resid 78 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HD1# ) (resid 18 and name HN ) 0.000 0.000 4.630 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HD1# ) (resid 78 and name HA1 ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 26 and name HA ) (resid 31 and name HB ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 53 and name HD# ) (resid 64 and name HG1# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 18 and name HD2 ) (resid 81 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 144 and name HB ) (resid 145 and name HN ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 141 and name HA ) (resid 144 and name HB ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 137 and name HG1 ) (resid 138 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 138 and name HN ) (resid 138 and name HD1# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 138 and name HD1# ) (resid 139 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 137 and name HG1 ) (resid 138 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 138 and name HA ) (resid 138 and name HD2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 138 and name HD2# ) (resid 139 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 100 and name HG1# ) (resid 115 and name HB ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 115 and name HB ) (resid 116 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HN ) (resid 115 and name HB ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 38 and name HG2 ) (resid 39 and name HN ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 96 and name HB1 ) (resid 97 and name HN ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 44 and name HA ) (resid 74 and name HD2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 74 and name HA ) (resid 74 and name HD2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 74 and name HD2 ) (resid 75 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 45 and name HB# ) (resid 75 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HD# ) (resid 102 and name HG2# ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 47 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 102 and name HG2# ) (resid 113 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HG2 ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 42 and name HN ) (resid 42 and name HD1# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 29 and name HB1 ) (resid 42 and name HD1# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 42 and name HD1# ) (resid 76 and name HA ) 0.000 0.000 4.870 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 42 and name HN ) (resid 42 and name HG2# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 42 and name HA ) (resid 42 and name HG2# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 3.440 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 42 and name HG2# ) (resid 75 and name HN ) 0.000 0.000 4.150 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 112 and name HB# ) (resid 113 and name HA ) 0.000 0.000 3.970 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 111 and name HA ) (resid 112 and name HB# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 112 and name HN ) (resid 112 and name HB# ) 0.000 0.000 3.000 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 112 and name HB# ) (resid 113 and name HN ) 0.000 0.000 3.480 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 122 and name HN ) (resid 122 and name HB# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 121 and name HA ) (resid 122 and name HB# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 146 and name HN ) (resid 146 and name HG2# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 146 and name HB ) (resid 147 and name HN ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 146 and name HG2# ) (resid 147 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 146 and name HA ) (resid 146 and name HG2# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 146 and name HG2# ) (resid 147 and name HA ) 0.000 0.000 4.380 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 146 and name HG2# ) (resid 147 and name HD# ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 46 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 3.640 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 46 and name HG2# ) (resid 47 and name HN ) 0.000 0.000 3.230 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 46 and name HG2# ) (resid 48 and name HA ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 46 and name HG2# ) (resid 70 and name HA ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 165 and name HA ) (resid 165 and name HG2# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 100 and name HN ) (resid 115 and name HG2# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 98 and name HN ) (resid 115 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 50 and name HE# ) (resid 115 and name HG2# ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 114 and name HA ) (resid 114 and name HD2 ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 114 and name HA ) (resid 114 and name HD1 ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 44 and name HA ) (resid 74 and name HD1 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 111 and name HA ) (resid 111 and name HG2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 111 and name HG2 ) (resid 112 and name HN ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 64 and name HA ) (resid 117 and name HG1 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HE# ) (resid 117 and name HG1 ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 117 and name HG1 ) (resid 118 and name HN ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 98 and name HG1# ) (resid 117 and name HG1 ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 98 and name HG2# ) (resid 117 and name HG1 ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HB2 ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HG2# ) (resid 102 and name HG12 ) 0.000 0.000 3.890 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HG2# ) (resid 112 and name HA ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HN ) (resid 102 and name HG12 ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 46 and name HA ) (resid 72 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 45 and name HA ) (resid 105 and name HB2 ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 45 and name HA ) (resid 105 and name HB1 ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 105 and name HN ) (resid 105 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 46 and name HN ) (resid 103 and name HB ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 15 and name HA ) (resid 15 and name HG ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 89 and name HB# ) (resid 90 and name HA ) 0.000 0.000 4.600 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 89 and name HN ) (resid 89 and name HB# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 87 and name HN ) (resid 89 and name HB# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 88 and name HN ) (resid 89 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 46 and name HB ) (resid 103 and name HB ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 45 and name HA ) (resid 46 and name HB ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 54 and name HA ) (resid 61 and name HA ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 94 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 15 and name HN ) (resid 15 and name HB2 ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 15 and name HN ) (resid 15 and name HG ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 134 and name HA ) (resid 134 and name HG2 ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HE# ) (resid 71 and name HB ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HN ) (resid 71 and name HB ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HB2 ) (resid 71 and name HB ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 52 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 74 and name HN ) (resid 74 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 35 and name HG1 ) (resid 90 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 31 and name HA ) (resid 31 and name HG1# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 31 and name HA ) (resid 31 and name HG2# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 38 and name HG1 ) (resid 39 and name HN ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 32 and name HG2# ) (resid 40 and name HD2 ) 0.000 0.000 3.690 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 118 and name HB1 ) (resid 119 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 106 and name HN ) (resid 106 and name HB1 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 43 and name HN ) (resid 43 and name HG2# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 110 and name HN ) (resid 110 and name HG1 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 110 and name HG1 ) (resid 111 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 110 and name HN ) (resid 110 and name HG2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 43 and name HG2# ) (resid 45 and name HB# ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 51 and name HG1 ) (resid 52 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 51 and name HG2 ) (resid 52 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HA ) 0.000 0.000 3.660 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 42 and name HG2# ) (resid 74 and name HA ) 0.000 0.000 4.120 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 42 and name HG2# ) (resid 75 and name HA ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 43 and name HG1# ) (resid 45 and name HB# ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 29 and name HB2 ) (resid 42 and name HD1# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 32 and name HA ) (resid 32 and name HG2# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 32 and name HB ) (resid 32 and name HD1# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 32 and name HA ) (resid 32 and name HD1# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 32 and name HN ) (resid 32 and name HD1# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 26 and name HD# ) (resid 32 and name HD1# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 32 and name HG2# ) (resid 34 and name HN ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 32 and name HG2# ) (resid 33 and name HD22 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 32 and name HG2# ) (resid 33 and name HD21 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HD2# ) (resid 78 and name HA1 ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HD1# ) (resid 78 and name HA1 ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HD2# ) (resid 78 and name HA1 ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HG2# ) (resid 102 and name HG11 ) 0.000 0.000 3.890 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HB2 ) 0.000 0.000 3.600 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 97 and name HG1 ) (resid 98 and name HN ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 74 and name HN ) (resid 74 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 126 and name HN ) (resid 126 and name HG2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 64 and name HA ) (resid 65 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 64 and name HA ) (resid 64 and name HG1# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 64 and name HB ) (resid 65 and name HD1 ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 64 and name HB ) (resid 65 and name HD2 ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 144 and name HB ) (resid 144 and name HD1# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 80 and name HN ) (resid 83 and name HB1 ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 81 and name HA ) (resid 84 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 81 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 81 and name HA ) (resid 84 and name HD1# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 104 and name HB1 ) (resid 104 and name HE ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 95 and name HB2 ) (resid 96 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 95 and name HB1 ) (resid 96 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 91 and name HB# ) (resid 95 and name HB2 ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 58 and name HD2 ) (resid 59 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 58 and name HD1 ) (resid 59 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 58 and name HD1 ) (resid 59 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 58 and name HD2 ) (resid 59 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 54 and name HA ) (resid 130 and name HD1 ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 75 and name HG2# ) (resid 76 and name HN ) 0.000 0.000 4.150 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 20 and name HN ) (resid 75 and name HG2# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 101 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 115 and name HA ) (resid 115 and name HG1 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 115 and name HG2# ) (resid 115 and name HG1 ) 0.000 0.000 4.010 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 96 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 87 and name HN ) (resid 87 and name HD2# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 165 and name HA ) (resid 165 and name HD1# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 165 and name HB ) (resid 165 and name HD1# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 46 and name HG2# ) (resid 72 and name HD2 ) 0.000 0.000 3.920 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 65 and name HB2 ) (resid 66 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 62 and name HB2 ) (resid 118 and name HZ3 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 62 and name HB1 ) (resid 95 and name HE# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 144 and name HA ) (resid 144 and name HG11 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 144 and name HG2# ) (resid 144 and name HG11 ) 0.000 0.000 3.850 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 147 and name HB1 ) (resid 148 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 141 and name HA ) (resid 144 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 63 and name HN ) (resid 63 and name HG11 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 33 and name HD22 ) (resid 39 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 107 and name HD22 ) (resid 109 and name HB1 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 107 and name HD21 ) (resid 109 and name HB1 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 109 and name HN ) (resid 109 and name HB1 ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 109 and name HN ) (resid 109 and name HB2 ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 109 and name HB2 ) (resid 110 and name HN ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 109 and name HB1 ) (resid 110 and name HN ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 150 and name HA ) (resid 150 and name HD1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 150 and name HN ) (resid 150 and name HD1# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 52 and name HB2 ) (resid 63 and name HD1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 150 and name HN ) (resid 150 and name HG11 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 149 and name HN ) (resid 150 and name HB ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 147 and name HD# ) (resid 150 and name HB ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 147 and name HE# ) (resid 150 and name HD1# ) 0.000 0.000 4.660 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 32 and name HD1# ) (resid 36 and name HN ) 0.000 0.000 4.900 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 32 and name HD1# ) (resid 33 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 51 and name HG2 ) (resid 53 and name HD# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 51 and name HG1 ) (resid 53 and name HD# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 144 and name HA ) (resid 144 and name HG12 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 30 and name HB# ) (resid 31 and name HN ) 0.000 0.000 3.950 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 88 and name HA ) (resid 116 and name HE# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 102 and name HD1# ) (resid 104 and name HA ) 0.000 0.000 4.060 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 32 and name HG2# ) (resid 33 and name HA ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 35 and name HE# ) (resid 87 and name HD2# ) 0.000 0.000 4.180 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 21 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 90 and name HA ) (resid 90 and name HG1# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 90 and name HB ) (resid 91 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 85 and name HA ) (resid 85 and name HG2 ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 85 and name HA ) (resid 85 and name HG1 ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 146 and name HG2# ) (resid 147 and name HE# ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 117 and name HE# ) (resid 119 and name HG2# ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 87 and name HG ) (resid 88 and name HN ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 35 and name HA ) (resid 35 and name HE# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 19 and name HD22 ) (resid 77 and name HE# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 77 and name HN ) (resid 77 and name HE# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 50 and name HE# ) (resid 117 and name HE# ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 99 and name HN ) (resid 117 and name HE# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 98 and name HN ) (resid 117 and name HE# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 96 and name HN ) (resid 117 and name HE# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 117 and name HN ) (resid 117 and name HE# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 98 and name HA ) (resid 117 and name HE# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 65 and name HD2 ) (resid 117 and name HE# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 117 and name HE# ) (resid 121 and name HE2 ) 0.000 0.000 3.920 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 65 and name HD1 ) (resid 117 and name HE# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 98 and name HG1# ) (resid 117 and name HE# ) 0.000 0.000 3.070 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 98 and name HG2# ) (resid 117 and name HE# ) 0.000 0.000 3.070 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 123 and name HN ) (resid 126 and name HE# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 126 and name HN ) (resid 126 and name HE# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 118 and name HD1 ) (resid 126 and name HE# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 122 and name HN ) (resid 126 and name HE# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 121 and name HN ) (resid 126 and name HE# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 19 and name HD21 ) (resid 111 and name HE# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 111 and name HE# ) (resid 112 and name HN ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 19 and name HD22 ) (resid 111 and name HE# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HE# ) 0.000 0.000 3.260 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 118 and name HE1 ) (resid 126 and name HE# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 122 and name HA ) (resid 126 and name HE# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 121 and name HA ) (resid 126 and name HE# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 96 and name HN ) (resid 119 and name HG2# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 70 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 70 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 48 and name HA ) (resid 70 and name HB2 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 48 and name HA ) (resid 70 and name HB1 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 48 and name HA ) (resid 70 and name HA ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HB2 ) (resid 63 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 52 and name HA ) (resid 63 and name HA ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 63 and name HG11 ) (resid 117 and name HA ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 110 and name HB1 ) (resid 111 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 110 and name HN ) (resid 110 and name HB1 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 110 and name HB2 ) (resid 111 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 64 and name HA ) (resid 65 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 42 and name HB ) (resid 42 and name HD1# ) 0.000 0.000 3.250 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 80 and name HN ) (resid 83 and name HB2 ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 104 and name HB2 ) (resid 107 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 54 and name HD2 ) (resid 130 and name HD1 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 39 and name HA ) (resid 39 and name HG2# ) 0.000 0.000 2.850 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 80 and name HG2# ) (resid 83 and name HN ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 100 and name HG2# ) (resid 115 and name HB ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HE# ) (resid 65 and name HG2 ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 167 and name HB1 ) (resid 168 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 167 and name HB2 ) (resid 168 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 44 and name HB1 ) (resid 105 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 44 and name HB1 ) (resid 105 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 44 and name HB2 ) (resid 105 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 44 and name HB2 ) (resid 105 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 43 and name HG1# ) (resid 45 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HB ) (resid 102 and name HD1# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HD1 ) 0.000 0.000 3.790 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HD2 ) 0.000 0.000 3.790 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 119 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 34 and name HA ) (resid 37 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 29 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 28 and name HN ) (resid 29 and name HD1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 28 and name HN ) (resid 29 and name HD2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 119 and name HD1# ) (resid 120 and name HN ) 0.000 0.000 4.860 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 96 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 96 and name HB1 ) (resid 119 and name HD1# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 75 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 83 and name HN ) (resid 83 and name HG2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 83 and name HN ) (resid 83 and name HG1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 77 and name HG1 ) (resid 78 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 77 and name HG2 ) (resid 78 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 98 and name HG2# ) (resid 117 and name HG2 ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 95 and name HA ) (resid 119 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 95 and name HA ) (resid 119 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 35 and name HG1 ) (resid 90 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 20 and name HA ) (resid 20 and name HG2# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 98 and name HB ) (resid 99 and name HN ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HN ) (resid 17 and name HG ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 110 and name HG2 ) (resid 111 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 83 and name HA ) (resid 86 and name HD21 ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 29 and name HA ) (resid 32 and name HB ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 87 and name HA ) (resid 90 and name HG1# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 103 and name HA ) (resid 104 and name HN ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 104 and name HN ) (resid 110 and name HA ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 103 and name HB ) (resid 104 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 111 and name HA ) (resid 112 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 111 and name HG1 ) (resid 112 and name HN ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 111 and name HB2 ) (resid 112 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 52 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 51 and name HB1 ) (resid 52 and name HN ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.060 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 41 and name HG1 ) (resid 42 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 42 and name HN ) (resid 43 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 44 and name HN ) (resid 45 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 42 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 110 and name HN ) (resid 110 and name HB2 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 109 and name HA ) (resid 110 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 98 and name HN ) (resid 98 and name HG2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 172 and name HN ) (resid 173 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 171 and name HA ) (resid 172 and name HN ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 171 and name HB2 ) (resid 172 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 171 and name HB1 ) (resid 172 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 115 and name HG2# ) (resid 116 and name HN ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 115 and name HG1 ) (resid 116 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HN ) (resid 116 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 16 and name HA ) (resid 17 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 80 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 133 and name HB2 ) (resid 134 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 134 and name HN ) (resid 135 and name HN ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 80 and name HB ) (resid 82 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 80 and name HG2# ) (resid 82 and name HN ) 0.000 0.000 4.780 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 79 and name HG1# ) (resid 84 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HN ) (resid 84 and name HD2# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 79 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HN ) (resid 84 and name HG ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HN ) (resid 84 and name HD1# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 80 and name HN ) (resid 84 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 19 and name HN ) (resid 19 and name HD21 ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 158 and name HN ) (resid 158 and name HG1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 158 and name HN ) (resid 158 and name HG2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 104 and name HN ) (resid 109 and name HN ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 150 and name HG2# ) (resid 154 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 154 and name HN ) (resid 155 and name HN ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HN ) (resid 111 and name HN ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 103 and name HA ) (resid 111 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 111 and name HN ) (resid 111 and name HG2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 111 and name HN ) (resid 111 and name HG1 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 147 and name HB2 ) (resid 148 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 144 and name HG2# ) (resid 148 and name HN ) 0.000 0.000 4.350 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 146 and name HN ) (resid 148 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 145 and name HA ) (resid 148 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 86 and name HN ) (resid 87 and name HG ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 83 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 148 and name HN ) (resid 149 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 98 and name HA ) (resid 99 and name HN ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 98 and name HG2# ) (resid 99 and name HN ) 0.000 0.000 3.740 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 33 and name HN ) (resid 33 and name HB1 ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 32 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 3.750 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HN ) (resid 70 and name HA ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HN ) (resid 50 and name HD# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 49 and name HN ) (resid 50 and name HN ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 155 and name HN ) (resid 156 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 32 and name HN ) (resid 32 and name HG2# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 32 and name HN ) (resid 32 and name HG11 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 34 and name HN ) (resid 34 and name HG1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 32 and name HN ) (resid 34 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 105 and name HA ) (resid 107 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 104 and name HE ) (resid 107 and name HN ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 104 and name HB1 ) (resid 107 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 69 and name HA1 ) (resid 70 and name HN ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 69 and name HA1 ) (resid 70 and name HN ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 106 and name HN ) (resid 107 and name HN ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 105 and name HB1 ) (resid 106 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 105 and name HN ) (resid 106 and name HN ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 105 and name HB2 ) (resid 106 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 45 and name HA ) (resid 106 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 104 and name HE ) (resid 106 and name HN ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 82 and name HA ) (resid 85 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HN ) (resid 85 and name HN ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HB1 ) (resid 85 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 152 and name HN ) (resid 153 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 80 and name HG2# ) (resid 81 and name HN ) 0.000 0.000 4.100 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HA ) (resid 81 and name HN ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 46 and name HN ) (resid 46 and name HB ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 46 and name HN ) (resid 104 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 46 and name HN ) (resid 102 and name HB ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 46 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 67 and name HN ) (resid 68 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 139 and name HN ) (resid 140 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 135 and name HA ) (resid 139 and name HN ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 98 and name HN ) (resid 115 and name HN ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 99 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 97 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 38 and name HB1 ) (resid 39 and name HN ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 38 and name HB2 ) (resid 39 and name HN ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 33 and name HD22 ) (resid 39 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HN ) (resid 102 and name HG11 ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HN ) (resid 112 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HN ) (resid 102 and name HB ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 93 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 36 and name HG ) (resid 38 and name HN ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 108 and name HN ) (resid 109 and name HN ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 160 and name HN ) (resid 161 and name HN ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 68 and name HB1 ) (resid 69 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 68 and name HB2 ) (resid 69 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 72 and name HN ) (resid 72 and name HD2 ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HN ) (resid 115 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HN ) (resid 21 and name HD# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 21 and name HN ) (resid 113 and name HB ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HN ) (resid 72 and name HA ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HN ) (resid 47 and name HG ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HE# ) (resid 47 and name HN ) 0.000 0.000 5.240 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 46 and name HB ) (resid 47 and name HN ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HN ) (resid 47 and name HD2# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 130 and name HN ) (resid 131 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HA ) (resid 76 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 19 and name HA ) (resid 76 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 96 and name HN ) (resid 117 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 98 and name HN ) (resid 117 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 135 and name HN ) (resid 135 and name HB2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 135 and name HN ) (resid 136 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 134 and name HG2 ) (resid 135 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 125 and name HN ) (resid 126 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 122 and name HB# ) (resid 123 and name HN ) 0.000 0.000 4.130 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 118 and name HE1 ) (resid 123 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 119 and name HN ) (resid 119 and name HG2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 119 and name HN ) (resid 120 and name HN ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 95 and name HA ) (resid 119 and name HN ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 118 and name HZ3 ) (resid 119 and name HN ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 118 and name HB2 ) (resid 119 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 20 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 20 and name HN ) (resid 77 and name HA ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 144 and name HA ) (resid 147 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 147 and name HN ) (resid 150 and name HB ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 147 and name HN ) (resid 148 and name HN ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 147 and name HN ) (resid 149 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 75 and name HN ) (resid 75 and name HB ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 74 and name HB2 ) (resid 75 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 75 and name HN ) (resid 75 and name HG1# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 43 and name HN ) (resid 75 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 75 and name HN ) (resid 75 and name HG2# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 74 and name HD1 ) (resid 75 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 42 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 99 and name HA ) (resid 100 and name HN ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 100 and name HN ) (resid 114 and name HA ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 99 and name HN ) (resid 100 and name HN ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 99 and name HG2# ) (resid 100 and name HN ) 0.000 0.000 3.970 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 100 and name HN ) (resid 115 and name HN ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 18 and name HN ) (resid 79 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 18 and name HN ) (resid 79 and name HB ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 18 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 18 and name HN ) (resid 79 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 79 and name HG1# ) (resid 80 and name HN ) 0.000 0.000 4.130 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 79 and name HG2# ) (resid 80 and name HN ) 0.000 0.000 4.130 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 79 and name HB ) (resid 80 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 95 and name HB2 ) (resid 96 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 95 and name HB1 ) (resid 96 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 95 and name HD# ) (resid 96 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 96 and name HN ) (resid 119 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 112 and name HA ) (resid 113 and name HN ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 113 and name HN ) (resid 113 and name HG2# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 53 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 52 and name HA ) (resid 64 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 63 and name HD1# ) (resid 64 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 53 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 59 and name HG ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 53 and name HD# ) (resid 62 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 54 and name HA ) (resid 62 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD2# ) (resid 62 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 72 and name HA ) (resid 73 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 46 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 53 and name HD# ) (resid 128 and name HN ) 0.000 0.000 3.980 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 128 and name HN ) (resid 129 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 54 and name HN ) (resid 128 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 53 and name HA ) (resid 128 and name HN ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 100 and name HG1# ) (resid 101 and name HN ) 0.000 0.000 3.960 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 100 and name HG2# ) (resid 101 and name HN ) 0.000 0.000 3.960 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 101 and name HN ) (resid 112 and name HA ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 63 and name HN ) (resid 63 and name HG12 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 63 and name HN ) (resid 95 and name HE# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 63 and name HN ) (resid 118 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 138 and name HN ) (resid 138 and name HD2# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 137 and name HN ) (resid 138 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 135 and name HA ) (resid 138 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 138 and name HN ) (resid 139 and name HN ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 34 and name HB ) (resid 35 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 35 and name HN ) (resid 36 and name HG ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 94 and name HB2 ) (resid 95 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG1# ) (resid 27 and name HN ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 27 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 26 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 97 and name HN ) (resid 97 and name HB2 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 97 and name HN ) (resid 97 and name HB1 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 97 and name HN ) (resid 97 and name HG2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 96 and name HB2 ) (resid 97 and name HN ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 97 and name HN ) (resid 97 and name HG1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 97 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 97 and name HN ) (resid 116 and name HE# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 96 and name HN ) (resid 97 and name HN ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 97 and name HN ) (resid 116 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 117 and name HG2 ) (resid 118 and name HN ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 144 and name HN ) (resid 144 and name HB ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 144 and name HN ) (resid 145 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 123 and name HA ) (resid 125 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 125 and name HN ) (resid 125 and name HB2 ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 88 and name HN ) (resid 88 and name HB1 ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 88 and name HN ) (resid 88 and name HB2 ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 45 and name HB# ) (resid 103 and name HN ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HG2# ) (resid 103 and name HN ) 0.000 0.000 3.870 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 103 and name HN ) (resid 103 and name HB ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 45 and name HA ) (resid 103 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 46 and name HB ) (resid 103 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 88 and name HB1 ) (resid 89 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 88 and name HN ) (resid 89 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 88 and name HB2 ) (resid 89 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 86 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 136 and name HN ) (resid 137 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 87 and name HA ) (resid 90 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 90 and name HN ) (resid 90 and name HB ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 90 and name HN ) (resid 90 and name HG1# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG2# ) (resid 23 and name HN ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG1# ) (resid 23 and name HN ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 51 and name HN ) (resid 65 and name HA ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 51 and name HN ) (resid 66 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 51 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HD# ) (resid 51 and name HN ) 0.000 0.000 4.630 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 51 and name HN ) (resid 66 and name HB1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 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 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 48 and name HB2 ) (resid 49 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 49 and name HN ) (resid 70 and name HA ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 36 and name HN ) (resid 36 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 20 and name HG2# ) (resid 114 and name HN ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 20 and name HA ) (resid 114 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 113 and name HB ) (resid 114 and name HN ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 94 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 94 and name HN ) (resid 95 and name HD# ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 94 and name HN ) (resid 94 and name HG2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 45 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 104 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 45 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.100 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 143 and name HN ) (resid 143 and name HD# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 142 and name HN ) (resid 143 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HA ) (resid 66 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HN ) (resid 66 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 53 and name HB1 ) (resid 54 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 133 and name HN ) (resid 133 and name HG1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 133 and name HN ) (resid 134 and name HN ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 132 and name HB1 ) (resid 133 and name HN ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 133 and name HN ) (resid 133 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 132 and name HD# ) (resid 133 and name HN ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 133 and name HN ) (resid 135 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 122 and name HN ) (resid 123 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 26 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 149 and name HN ) (resid 150 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 146 and name HN ) (resid 147 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 144 and name HA ) (resid 146 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 119 and name HB ) (resid 120 and name HN ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HN ) 0.000 0.000 4.320 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 118 and name HA ) (resid 120 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 45 and name HN ) (resid 74 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 42 and name HG12 ) (resid 43 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 43 and name HN ) (resid 74 and name HA ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 43 and name HN ) (resid 45 and name HB# ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 8 and name HN ) (resid 8 and name HG ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 31 and name HN ) (resid 31 and name HG2# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 31 and name HN ) (resid 31 and name HG1# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 28 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 31 and name HN ) (resid 32 and name HB ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 53 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 53 and name HN ) (resid 64 and name HN ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 79 and name HN ) (resid 79 and name HG2# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 79 and name HN ) (resid 79 and name HG1# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 77 and name HA ) (resid 79 and name HN ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HD# ) (resid 22 and name HN ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HN ) (resid 22 and name HG2# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 22 and name HN ) (resid 75 and name HA ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 135 and name HD1 ) (resid 136 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 90 and name HN ) (resid 92 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 91 and name HB# ) (resid 92 and name HN ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 92 and name HN ) (resid 93 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 89 and name HB# ) (resid 92 and name HN ) 0.000 0.000 5.060 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 54 and name HD2 ) (resid 130 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 54 and name HD1 ) (resid 130 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 30 and name HA ) (resid 33 and name HD21 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 33 and name HD21 ) (resid 39 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 30 and name HA ) (resid 33 and name HD22 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 86 and name HA ) (resid 86 and name HD22 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 104 and name HB2 ) (resid 104 and name HE ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HG ) (resid 50 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HD2# ) (resid 85 and name HN ) 0.000 0.000 5.150 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HD1# ) (resid 85 and name HN ) 0.000 0.000 5.150 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 150 and name HG2# ) (resid 153 and name HN ) 0.000 0.000 5.270 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG1# ) (resid 26 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 45 and name HB# ) (resid 73 and name HN ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 46 and name HG2# ) (resid 73 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 120 and name HB2 ) (resid 121 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 107 and name HN ) (resid 107 and name HD21 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 107 and name HN ) (resid 107 and name HD22 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 107 and name HN ) (resid 109 and name HN ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 51 and name HN ) (resid 63 and name HA ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD2# ) (resid 71 and name HN ) 0.000 0.000 5.460 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HN ) (resid 47 and name HD1# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 46 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 106 and name HB1 ) (resid 107 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 87 and name HN ) (resid 88 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 93 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 86 and name HA ) (resid 86 and name HD21 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 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 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 51 and name HB2 ) (resid 52 and name HN ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 51 and name HN ) (resid 53 and name HD# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 91 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 90 and name HG1# ) (resid 91 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 99 and name HN ) (resid 99 and name HG2# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 140 and name HN ) (resid 141 and name HN ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 116 and name HN ) (resid 116 and name HD# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 168 and name HN ) (resid 169 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HD# ) (resid 73 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 127 and name HD# ) (resid 128 and name HN ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HN ) (resid 114 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HN ) (resid 114 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HN ) (resid 114 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 98 and name HB ) (resid 115 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HD# ) (resid 74 and name HN ) 0.000 0.000 4.630 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 45 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 98 and name HN ) (resid 116 and name HA ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 18 and name HN ) (resid 78 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 19 and name HN ) (resid 19 and name HD22 ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 20 and name HB ) (resid 21 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 152 and name HN ) (resid 152 and name HG1 ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 141 and name HN ) (resid 142 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 144 and name HN ) (resid 144 and name HD1# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 32 and name HG2# ) (resid 38 and name HN ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 119 and name HG2# ) (resid 121 and name HN ) 0.000 0.000 5.270 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 120 and name HB1 ) (resid 121 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 133 and name HA ) (resid 136 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 146 and name HA ) (resid 149 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 147 and name HA ) (resid 150 and name HN ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD1# ) (resid 62 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 45 and name HN ) (resid 75 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 135 and name HE3 ) (resid 139 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 94 and name HB1 ) (resid 95 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 23 and name HN ) (resid 23 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 106 and name HN ) (resid 106 and name HB2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 105 and name HN ) (resid 105 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 144 and name HG2# ) (resid 145 and name HN ) 0.000 0.000 3.800 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 144 and name HD1# ) (resid 145 and name HN ) 0.000 0.000 5.280 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 146 and name HG2# ) (resid 149 and name HN ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 149 and name HN ) (resid 150 and name HD1# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 59 and name HN ) (resid 59 and name HD2# ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 21 and name HN ) (resid 22 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 100 and name HN ) (resid 114 and name HN ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 133 and name HB1 ) (resid 134 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 134 and name HG1 ) (resid 135 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 97 and name HA ) (resid 117 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 46 and name HN ) (resid 105 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 45 and name HB# ) (resid 104 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 43 and name HG2# ) (resid 45 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 126 and name HN ) (resid 126 and name HG1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 83 and name HB1 ) (resid 84 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 83 and name HB2 ) (resid 84 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 87 and name HA ) (resid 91 and name HN ) 0.000 0.000 4.560 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 89 and name HA ) (resid 92 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 77 and name HN ) (resid 77 and name HG1 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 125 and name HN ) (resid 125 and name HB1 ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 52 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 52 and name HN ) (resid 53 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 168 and name HN ) (resid 168 and name HB ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 65 and name HB1 ) (resid 66 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 33 and name HD22 ) (resid 39 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 33 and name HD21 ) (resid 39 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 107 and name HD21 ) (resid 109 and name HB2 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 107 and name HD22 ) (resid 109 and name HB2 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 41 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HE# ) (resid 45 and name HN ) 0.000 0.000 5.380 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 86 and name HD22 ) (resid 90 and name HB ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 86 and name HD21 ) (resid 90 and name HB ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 35 and name HN ) (resid 35 and name HE# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 19 and name HD21 ) (resid 77 and name HE# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 46 and name HN ) (resid 47 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 42 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 104 and name HN ) (resid 111 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 39 and name HN ) (resid 40 and name HD1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 39 and name HN ) (resid 40 and name HD2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 33 and name HD21 ) (resid 39 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 32 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 63 and name HG2# ) (resid 116 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HE# ) (resid 73 and name HN ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 36 and name HN ) (resid 38 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 137 and name HN ) (resid 137 and name HG1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 66 and name HG ) (resid 69 and name HN ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 66 and name HG ) (resid 68 and name HN ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 106 and name HB2 ) (resid 107 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HD1# ) (resid 104 and name HN ) 0.000 0.000 3.850 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 83 and name HA ) (resid 86 and name HD22 ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 44 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 63 and name HN ) (resid 63 and name HG2# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 121 and name HN ) (resid 122 and name HN ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HN ) (resid 113 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 107 and name HN ) (resid 108 and name HN ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HN ) (resid 17 and name HD2# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 18 and name HE1 ) (resid 84 and name HD2# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 46 and name HG2# ) (resid 72 and name HE1 ) 0.000 0.000 3.410 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 91 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 95 and name HA ) (resid 95 and name HD# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 95 and name HD# ) (resid 119 and name HD1# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 95 and name HD# ) (resid 118 and name HA ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 95 and name HD# ) (resid 118 and name HZ3 ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 62 and name HA ) (resid 95 and name HD# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 95 and name HD# ) (resid 116 and name HA ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 91 and name HA ) (resid 95 and name HD# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 116 and name HA ) (resid 116 and name HD# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 95 and name HB1 ) (resid 116 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 91 and name HB# ) (resid 116 and name HD# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 95 and name HB2 ) (resid 116 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 115 and name HA ) (resid 116 and name HD# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 143 and name HA ) (resid 143 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 127 and name HA ) (resid 127 and name HD# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 53 and name HN ) (resid 53 and name HD# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 21 and name HA ) (resid 21 and name HD# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 132 and name HA ) (resid 132 and name HD# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 132 and name HN ) (resid 132 and name HD# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 50 and name HD# ) (resid 63 and name HG2# ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 47 and name HG ) (resid 50 and name HD# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD1# ) (resid 50 and name HD# ) 0.000 0.000 3.930 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 50 and name HA ) (resid 50 and name HD# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 147 and name HD# ) (resid 150 and name HD1# ) 0.000 0.000 3.370 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 50 and name HE# ) (resid 65 and name HA ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 26 and name HA ) (resid 26 and name HD# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 54 and name HD1 ) (resid 130 and name HD1 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 130 and name HD1 ) (resid 131 and name HN ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 135 and name HA ) (resid 135 and name HD1 ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD1# ) (resid 118 and name HZ3 ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 130 and name HZ3 ) (resid 132 and name HD# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 167 and name HA ) (resid 167 and name HD2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 71 and name HA ) (resid 72 and name HD2 ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 72 and name HA ) (resid 72 and name HD2 ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 135 and name HA ) (resid 135 and name HE3 ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 135 and name HE3 ) (resid 138 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 18 and name HN ) (resid 18 and name HD2 ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 18 and name HA ) (resid 18 and name HD2 ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 18 and name HD2 ) (resid 81 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 18 and name HD2 ) (resid 79 and name HG2# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 18 and name HD2 ) (resid 80 and name HA ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 18 and name HD2 ) (resid 84 and name HD2# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 62 and name HB2 ) (resid 95 and name HE# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 95 and name HE# ) (resid 118 and name HZ3 ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 23 and name HE# ) (resid 95 and name HE# ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 91 and name HB# ) (resid 116 and name HE# ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 87 and name HD2# ) (resid 116 and name HE# ) 0.000 0.000 4.270 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 88 and name HN ) (resid 116 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD2# ) (resid 118 and name HZ2 ) 0.000 0.000 4.140 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 23 and name HE# ) (resid 62 and name HA ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD2# ) (resid 50 and name HD# ) 0.000 0.000 3.930 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 118 and name HD1 ) (resid 121 and name HA ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 95 and name HE# ) (resid 118 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HD# ) (resid 64 and name HN ) 0.000 0.000 4.600 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 116 and name HN ) (resid 116 and name HE# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 71 and name HN ) (resid 72 and name HD2 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 26 and name HD# ) (resid 32 and name HA ) 0.000 0.000 4.290 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HD# ) (resid 75 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 51 and name HA ) (resid 53 and name HE# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 53 and name HA ) (resid 53 and name HE# ) 0.000 0.000 4.560 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 147 and name HN ) (resid 147 and name HD# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 147 and name HD# ) (resid 148 and name HN ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 18 and name HD2 ) (resid 79 and name HG1# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 21 and name HD# ) (resid 115 and name HB ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 53 and name HE# ) (resid 128 and name HN ) 0.000 0.000 4.790 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD1# ) (resid 50 and name HE# ) 0.000 0.000 4.620 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD2# ) (resid 60 and name HD# ) 0.000 0.000 4.860 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 95 and name HN ) (resid 95 and name HD# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 50 and name HE# ) (resid 65 and name HG1 ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HE# ) (resid 45 and name HB# ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 21 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 21 and name HE# ) (resid 63 and name HG2# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD1# ) (resid 118 and name HZ2 ) 0.000 0.000 4.140 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 130 and name HA ) (resid 130 and name HD1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 115 and name HG1 ) (resid 116 and name HD# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 22 and name HB ) (resid 26 and name HD# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 21 and name HD# ) (resid 63 and name HG2# ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 59 and name HG ) (resid 60 and name HD# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD2# ) (resid 118 and name HZ3 ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 147 and name HE# ) (resid 150 and name HB ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 143 and name HD# ) (resid 144 and name HD1# ) 0.000 0.000 4.660 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 88 and name HA ) (resid 116 and name HD# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 26 and name HD# ) (resid 35 and name HE# ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 147 and name HE# ) (resid 150 and name HG2# ) 0.000 0.000 3.470 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 26 and name HE# ) (resid 35 and name HE# ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 26 and name HE# ) (resid 90 and name HG1# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 18 and name HE1 ) (resid 81 and name HA ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HE# ) (resid 100 and name HB ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 116 and name HD# ) (resid 117 and name HN ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 8 and name HN ) (resid 8 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 8 and name HB# ) (resid 8 and name HG ) 0.000 0.000 2.410 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 9 and name HN ) (resid 9 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 9 and name HA ) (resid 9 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 9 and name HB# ) (resid 9 and name HG# ) 0.000 0.000 2.240 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 14 and name HB# ) (resid 15 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 15 and name HN ) (resid 15 and name HD# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 15 and name HN ) (resid 16 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 15 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 15 and name HA ) (resid 15 and name HD# ) 0.000 0.000 2.750 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 15 and name HD# ) (resid 16 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 16 and name HA ) (resid 16 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 16 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 17 and name HN ) (resid 17 and name HD# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 17 and name HB# ) (resid 17 and name HD# ) 0.000 0.000 2.630 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 17 and name HB# ) (resid 18 and name HD2 ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HB# ) (resid 78 and name HA# ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 17 and name HD# ) (resid 18 and name HN ) 0.000 0.000 3.360 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HD# ) (resid 78 and name HN ) 0.000 0.000 4.130 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HD# ) (resid 78 and name HA# ) 0.000 0.000 3.150 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 17 and name HD# ) (resid 79 and name HN ) 0.000 0.000 4.850 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HD# ) (resid 80 and name HA ) 0.000 0.000 3.190 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 17 and name HD# ) (resid 80 and name HG2# ) 0.000 0.000 2.940 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 17 and name HD# ) (resid 81 and name HN ) 0.000 0.000 3.940 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 18 and name HN ) (resid 18 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 18 and name HN ) (resid 78 and name HA# ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 18 and name HN ) (resid 79 and name HG# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 18 and name HB# ) (resid 18 and name HD2 ) 0.000 0.000 3.450 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 3.980 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 18 and name HB# ) (resid 79 and name HN ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 18 and name HB# ) (resid 79 and name HB ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 18 and name HB# ) (resid 79 and name HG# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 18 and name HB# ) (resid 84 and name HD# ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 18 and name HD2 ) (resid 79 and name HG# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 18 and name HD2 ) (resid 84 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 18 and name HD2 ) (resid 84 and name HD# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 18 and name HE1 ) (resid 114 and name HE# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 19 and name HN ) (resid 79 and name HG# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 19 and name HA ) (resid 20 and name HG# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 19 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 19 and name HA ) (resid 76 and name HB# ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 19 and name HB# ) (resid 20 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 19 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 3.110 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 19 and name HB# ) (resid 77 and name HE# ) 0.000 0.000 3.260 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 19 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 19 and name HB# ) (resid 113 and name HG# ) 0.000 0.000 3.230 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 19 and name HD2# ) (resid 77 and name HB# ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 19 and name HD2# ) (resid 111 and name HE# ) 0.000 0.000 3.270 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 19 and name HD2# ) (resid 113 and name HG# ) 0.000 0.000 4.290 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 20 and name HN ) (resid 20 and name HG# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 20 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 20 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 20 and name HA ) (resid 20 and name HG# ) 0.000 0.000 3.100 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 20 and name HA ) (resid 114 and name HB# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 20 and name HG# ) (resid 21 and name HN ) 0.000 0.000 3.560 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 20 and name HG# ) (resid 21 and name HA ) 0.000 0.000 4.090 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 20 and name HG# ) (resid 114 and name HA ) 0.000 0.000 4.440 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 20 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 3.840 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 20 and name HG# ) (resid 116 and name HD# ) 0.000 0.000 3.890 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 20 and name HG# ) (resid 116 and name HE# ) 0.000 0.000 3.650 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 21 and name HN ) (resid 100 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 21 and name HN ) (resid 113 and name HG# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 21 and name HN ) (resid 114 and name HB# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 21 and name HA ) (resid 22 and name HG# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 21 and name HA ) (resid 75 and name HG# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 21 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 3.610 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 21 and name HB# ) (resid 102 and name HG2# ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 21 and name HB# ) (resid 113 and name HG# ) 0.000 0.000 3.340 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 21 and name HB# ) (resid 115 and name HB ) 0.000 0.000 4.080 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 21 and name HB# ) (resid 115 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 21 and name HD# ) (resid 47 and name HB# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 21 and name HD# ) (resid 47 and name HD# ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 21 and name HD# ) (resid 75 and name HG# ) 0.000 0.000 3.500 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 21 and name HD# ) (resid 113 and name HG# ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 21 and name HE# ) (resid 47 and name HD# ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 21 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 21 and name HE# ) (resid 73 and name HA# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 22 and name HN ) (resid 22 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 22 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 22 and name HB ) (resid 26 and name HB# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG# ) (resid 23 and name HN ) 0.000 0.000 4.060 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG# ) (resid 23 and name HE# ) 0.000 0.000 5.220 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG# ) (resid 26 and name HN ) 0.000 0.000 4.340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG# ) (resid 26 and name HB# ) 0.000 0.000 3.330 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG# ) (resid 26 and name HD# ) 0.000 0.000 3.290 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG# ) (resid 27 and name HN ) 0.000 0.000 3.980 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG# ) (resid 27 and name HA ) 0.000 0.000 3.570 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG# ) (resid 27 and name HB# ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG# ) (resid 27 and name HG# ) 0.000 0.000 4.440 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG# ) (resid 28 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG# ) (resid 74 and name HN ) 0.000 0.000 4.160 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG# ) (resid 74 and name HB# ) 0.000 0.000 3.720 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG# ) (resid 75 and name HA ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 22 and name HG# ) (resid 76 and name HN ) 0.000 0.000 5.160 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 23 and name HN ) (resid 26 and name HB# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 23 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 26 and name HA ) (resid 31 and name HG# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 26 and name HA ) (resid 32 and name HG1# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 26 and name HB# ) (resid 32 and name HD1# ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 26 and name HD# ) (resid 31 and name HG# ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 26 and name HD# ) (resid 35 and name HG# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 26 and name HD# ) (resid 87 and name HD# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 26 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 26 and name HE# ) (resid 35 and name HG# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 26 and name HE# ) (resid 87 and name HD# ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 26 and name HE# ) (resid 90 and name HG# ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 27 and name HN ) (resid 27 and name HG# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 27 and name HN ) (resid 27 and name HE2# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 27 and name HN ) (resid 28 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 27 and name HA ) (resid 74 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 27 and name HB# ) (resid 27 and name HE2# ) 0.000 0.000 4.620 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 28 and name HA ) (resid 29 and name HG# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 28 and name HB# ) (resid 31 and name HN ) 0.000 0.000 4.250 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 28 and name HB# ) (resid 31 and name HB ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 28 and name HB# ) (resid 31 and name HG# ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 29 and name HB# ) (resid 30 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 29 and name HB# ) (resid 32 and name HN ) 0.000 0.000 4.570 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 29 and name HB# ) (resid 39 and name HG2# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 29 and name HB# ) (resid 42 and name HD1# ) 0.000 0.000 3.090 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 29 and name HG# ) (resid 30 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 29 and name HG# ) (resid 33 and name HD2# ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 29 and name HG# ) (resid 39 and name HG2# ) 0.000 0.000 3.610 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 29 and name HG# ) (resid 42 and name HD1# ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 29 and name HD# ) (resid 30 and name HN ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 29 and name HD# ) (resid 42 and name HG2# ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 29 and name HD# ) (resid 42 and name HD1# ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 30 and name HA ) (resid 33 and name HB# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 30 and name HA ) (resid 33 and name HD2# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 31 and name HN ) (resid 31 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 31 and name HA ) (resid 31 and name HG# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 31 and name HA ) (resid 34 and name HG# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 31 and name HG# ) (resid 32 and name HN ) 0.000 0.000 4.130 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 31 and name HG# ) (resid 32 and name HB ) 0.000 0.000 4.660 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 32 and name HN ) (resid 32 and name HG1# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 32 and name HN ) (resid 33 and name HB# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 32 and name HB ) (resid 33 and name HD2# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 32 and name HG2# ) (resid 32 and name HG1# ) 0.000 0.000 3.370 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 32 and name HG2# ) (resid 33 and name HD2# ) 0.000 0.000 4.630 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 32 and name HG2# ) (resid 40 and name HG# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 32 and name HG2# ) (resid 40 and name HD# ) 0.000 0.000 3.190 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 32 and name HD1# ) (resid 35 and name HG# ) 0.000 0.000 4.290 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 33 and name HN ) (resid 33 and name HD2# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 33 and name HN ) (resid 34 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 3.780 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 33 and name HB# ) (resid 34 and name HG# ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 33 and name HD2# ) (resid 39 and name HB ) 0.000 0.000 4.780 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 34 and name HN ) (resid 34 and name HG# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 34 and name HN ) (resid 36 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 34 and name HG# ) (resid 35 and name HA ) 0.000 0.000 4.490 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 35 and name HN ) (resid 35 and name HG# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 35 and name HN ) (resid 36 and name HD# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 35 and name HA ) (resid 35 and name HG# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 35 and name HB# ) (resid 35 and name HE# ) 0.000 0.000 3.670 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 35 and name HG# ) (resid 35 and name HE# ) 0.000 0.000 3.460 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 35 and name HG# ) (resid 36 and name HN ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 35 and name HG# ) (resid 86 and name HD2# ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 35 and name HG# ) (resid 87 and name HD# ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 35 and name HG# ) (resid 90 and name HG# ) 0.000 0.000 3.000 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 35 and name HG2 ) (resid 90 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 35 and name HG2 ) (resid 90 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 35 and name HE# ) (resid 86 and name HB# ) 0.000 0.000 3.950 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 35 and name HE# ) (resid 87 and name HD# ) 0.000 0.000 3.570 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 35 and name HE# ) (resid 90 and name HG# ) 0.000 0.000 3.180 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 36 and name HN ) (resid 36 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 36 and name HA ) (resid 36 and name HD# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 36 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 36 and name HD# ) (resid 37 and name HN ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 36 and name HD# ) (resid 38 and name HN ) 0.000 0.000 4.180 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 36 and name HD# ) (resid 40 and name HD# ) 0.000 0.000 3.370 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 36 and name HD# ) (resid 86 and name HD2# ) 0.000 0.000 4.490 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 38 and name HN ) (resid 38 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 38 and name HN ) (resid 38 and name HD# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 38 and name HB# ) (resid 39 and name HN ) 0.000 0.000 3.350 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 38 and name HD# ) (resid 39 and name HN ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 39 and name HN ) (resid 40 and name HD# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HD# ) 0.000 0.000 3.320 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 40 and name HB# ) (resid 41 and name HN ) 0.000 0.000 3.370 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 40 and name HG# ) (resid 79 and name HN ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 40 and name HG# ) (resid 79 and name HG# ) 0.000 0.000 3.080 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 41 and name HA ) (resid 41 and name HG# ) 0.000 0.000 3.180 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 41 and name HB# ) (resid 41 and name HG# ) 0.000 0.000 2.280 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 42 and name HN ) (resid 42 and name HG1# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 42 and name HA ) (resid 43 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 42 and name HA ) (resid 75 and name HG# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 42 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 42 and name HG2# ) (resid 42 and name HG1# ) 0.000 0.000 3.240 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 42 and name HG2# ) (resid 74 and name HB# ) 0.000 0.000 3.410 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 42 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 42 and name HG1# ) (resid 43 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 42 and name HG1# ) (resid 76 and name HA ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 43 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 3.630 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 43 and name HG# ) (resid 44 and name HA ) 0.000 0.000 4.430 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 43 and name HG# ) (resid 44 and name HB# ) 0.000 0.000 3.310 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 43 and name HG# ) (resid 45 and name HN ) 0.000 0.000 3.870 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 43 and name HG# ) (resid 45 and name HA ) 0.000 0.000 5.290 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 43 and name HG# ) (resid 45 and name HB# ) 0.000 0.000 3.230 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 43 and name HG# ) (resid 75 and name HN ) 0.000 0.000 4.490 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 43 and name HG# ) (resid 104 and name HA ) 0.000 0.000 4.260 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 43 and name HG# ) (resid 104 and name HG# ) 0.000 0.000 4.520 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 43 and name HG# ) (resid 104 and name HD# ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 43 and name HG# ) (resid 104 and name HE ) 0.000 0.000 3.910 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 43 and name HG# ) (resid 106 and name HN ) 0.000 0.000 5.250 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 44 and name HA ) (resid 74 and name HG# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 44 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 44 and name HB# ) (resid 105 and name HB# ) 0.000 0.000 3.130 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 45 and name HN ) (resid 74 and name HD# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 45 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 45 and name HA ) (resid 105 and name HB# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 45 and name HA ) (resid 105 and name HG# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 45 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 2.920 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 45 and name HB# ) (resid 105 and name HG# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 46 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 46 and name HN ) (resid 105 and name HG# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 46 and name HG2# ) (resid 47 and name HB# ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 46 and name HG2# ) (resid 48 and name HB# ) 0.000 0.000 3.890 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 46 and name HG2# ) (resid 48 and name HD# ) 0.000 0.000 3.920 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 46 and name HG2# ) (resid 70 and name HB# ) 0.000 0.000 3.350 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 46 and name HG2# ) (resid 70 and name HG# ) 0.000 0.000 3.290 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 47 and name HN ) (resid 71 and name HG# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 47 and name HA ) (resid 47 and name HD# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 47 and name HA ) (resid 48 and name HG# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 47 and name HA ) (resid 48 and name HD# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 47 and name HB# ) (resid 71 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HB# ) (resid 71 and name HB ) 0.000 0.000 3.780 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HB# ) (resid 73 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HB# ) (resid 102 and name HG2# ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 47 and name HG ) (resid 50 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD# ) (resid 48 and name HB# ) 0.000 0.000 4.700 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD# ) (resid 48 and name HG# ) 0.000 0.000 4.110 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD# ) (resid 48 and name HD# ) 0.000 0.000 3.370 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD# ) (resid 50 and name HN ) 0.000 0.000 4.930 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD# ) (resid 50 and name HB# ) 0.000 0.000 3.820 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD# ) (resid 50 and name HD# ) 0.000 0.000 3.430 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD# ) (resid 50 and name HE# ) 0.000 0.000 3.770 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD# ) (resid 51 and name HN ) 0.000 0.000 5.150 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD# ) (resid 63 and name HG2# ) 0.000 0.000 3.350 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD# ) (resid 71 and name HN ) 0.000 0.000 4.420 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD# ) (resid 71 and name HB ) 0.000 0.000 4.180 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 3.250 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD# ) (resid 100 and name HA ) 0.000 0.000 4.110 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD# ) (resid 100 and name HB ) 0.000 0.000 3.370 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD# ) (resid 100 and name HG# ) 0.000 0.000 2.790 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD# ) (resid 101 and name HN ) 0.000 0.000 3.950 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD# ) (resid 103 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD# ) (resid 115 and name HB ) 0.000 0.000 5.230 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 47 and name HD# ) (resid 115 and name HG2# ) 0.000 0.000 3.660 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 48 and name HA ) (resid 49 and name HA# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 48 and name HB# ) (resid 49 and name HN ) 0.000 0.000 3.650 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 48 and name HG# ) (resid 102 and name HG2# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 48 and name HG# ) (resid 103 and name HG# ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 48 and name HD# ) (resid 103 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 48 and name HD# ) (resid 103 and name HG# ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 49 and name HN ) (resid 70 and name HB# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 50 and name HN ) (resid 50 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 50 and name HN ) (resid 70 and name HB# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 50 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 3.920 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HB# ) (resid 63 and name HB ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HB# ) (resid 63 and name HG2# ) 0.000 0.000 4.220 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 50 and name HB# ) (resid 63 and name HD1# ) 0.000 0.000 4.670 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 50 and name HB# ) (resid 66 and name HN ) 0.000 0.000 5.000 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 50 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 50 and name HE# ) (resid 65 and name HG# ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 50 and name HE# ) (resid 65 and name HD# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 50 and name HE# ) (resid 98 and name HG# ) 0.000 0.000 4.530 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 50 and name HE# ) (resid 100 and name HG# ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 50 and name HE# ) (resid 117 and name HB# ) 0.000 0.000 3.990 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 50 and name HE# ) (resid 117 and name HG# ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 51 and name HN ) (resid 51 and name HG# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 51 and name HN ) (resid 64 and name HG# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 51 and name HA ) (resid 51 and name HG# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 51 and name HA ) (resid 71 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 51 and name HB# ) (resid 51 and name HE2# ) 0.000 0.000 4.220 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 51 and name HB# ) (resid 53 and name HD# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 51 and name HB# ) (resid 53 and name HE# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 51 and name HB# ) (resid 64 and name HG# ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 51 and name HB# ) (resid 66 and name HB# ) 0.000 0.000 3.360 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 51 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 51 and name HG# ) (resid 53 and name HD# ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 51 and name HG# ) (resid 66 and name HB# ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 51 and name HG# ) (resid 71 and name HG# ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 52 and name HN ) (resid 71 and name HG# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 52 and name HB# ) (resid 63 and name HD1# ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 52 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 53 and name HN ) (resid 64 and name HG# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 53 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 53 and name HB# ) (resid 128 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 53 and name HD# ) (resid 64 and name HG# ) 0.000 0.000 3.030 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 53 and name HD# ) (resid 126 and name HB# ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 53 and name HD# ) (resid 126 and name HG# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 53 and name HE# ) (resid 64 and name HG# ) 0.000 0.000 3.350 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 54 and name HN ) (resid 54 and name HD# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 54 and name HB# ) (resid 54 and name HD# ) 0.000 0.000 2.940 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 54 and name HB# ) (resid 130 and name HN ) 0.000 0.000 5.100 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 54 and name HB# ) (resid 130 and name HA ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 54 and name HB# ) (resid 130 and name HB# ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 54 and name HB# ) (resid 130 and name HD1 ) 0.000 0.000 3.210 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 54 and name HG# ) (resid 130 and name HA ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 54 and name HG# ) (resid 130 and name HB# ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 54 and name HG# ) (resid 130 and name HD1 ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 54 and name HD# ) (resid 128 and name HA# ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 54 and name HD# ) (resid 129 and name HN ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 54 and name HD# ) (resid 129 and name HA ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 54 and name HD# ) (resid 130 and name HA ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 54 and name HD# ) (resid 130 and name HD1 ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 54 and name HD# ) (resid 130 and name HE1 ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 58 and name HN ) (resid 59 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 5.310 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 58 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 58 and name HD# ) (resid 59 and name HD# ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 59 and name HN ) (resid 59 and name HD# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 59 and name HA ) (resid 59 and name HD# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 59 and name HB# ) (resid 118 and name HZ2 ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 59 and name HB# ) (resid 126 and name HB# ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD# ) (resid 60 and name HN ) 0.000 0.000 4.190 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD# ) (resid 60 and name HB# ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD# ) (resid 60 and name HD# ) 0.000 0.000 4.030 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD# ) (resid 62 and name HB# ) 0.000 0.000 4.270 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD# ) (resid 95 and name HE# ) 0.000 0.000 4.650 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD# ) (resid 118 and name HE1 ) 0.000 0.000 4.830 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD# ) (resid 118 and name HZ3 ) 0.000 0.000 4.660 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD# ) (resid 118 and name HZ2 ) 0.000 0.000 3.510 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD# ) (resid 118 and name HH2 ) 0.000 0.000 3.860 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD# ) (resid 123 and name HB# ) 0.000 0.000 4.920 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD# ) (resid 125 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD# ) (resid 125 and name HB# ) 0.000 0.000 4.340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD# ) (resid 126 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD# ) (resid 126 and name HB# ) 0.000 0.000 3.750 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD# ) (resid 126 and name HG# ) 0.000 0.000 3.540 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 59 and name HD# ) (resid 126 and name HE# ) 0.000 0.000 4.850 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 60 and name HN ) (resid 60 and name HB# ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 60 and name HN ) (resid 126 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 62 and name HB# ) (resid 63 and name HN ) 0.000 0.000 4.250 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 62 and name HB# ) (resid 95 and name HE# ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 62 and name HB# ) (resid 118 and name HZ3 ) 0.000 0.000 4.570 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 63 and name HA ) (resid 64 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 63 and name HG2# ) (resid 64 and name HG# ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 63 and name HG2# ) (resid 71 and name HG# ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 63 and name HG2# ) (resid 117 and name HB# ) 0.000 0.000 4.070 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 63 and name HG1# ) (resid 117 and name HA ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 63 and name HD1# ) (resid 71 and name HG# ) 0.000 0.000 3.680 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 64 and name HN ) (resid 64 and name HG# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 64 and name HA ) (resid 65 and name HD# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 64 and name HA ) (resid 117 and name HG# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 64 and name HB ) (resid 65 and name HD# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 64 and name HG# ) (resid 65 and name HG# ) 0.000 0.000 3.930 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 64 and name HG# ) (resid 65 and name HD# ) 0.000 0.000 3.570 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 64 and name HG# ) (resid 66 and name HB# ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 64 and name HG# ) (resid 118 and name HN ) 0.000 0.000 4.140 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 64 and name HG# ) (resid 118 and name HB# ) 0.000 0.000 3.250 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 64 and name HG# ) (resid 118 and name HD1 ) 0.000 0.000 4.240 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 64 and name HG# ) (resid 126 and name HE# ) 0.000 0.000 3.480 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 65 and name HG# ) (resid 121 and name HE# ) 0.000 0.000 2.990 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 65 and name HD# ) (resid 117 and name HE# ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 66 and name HB# ) (resid 69 and name HN ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 67 and name HA ) (resid 67 and name HG# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 68 and name HA ) (resid 68 and name HG# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 68 and name HA ) (resid 68 and name HD# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 68 and name HA ) (resid 69 and name HA# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 68 and name HB# ) (resid 68 and name HE# ) 0.000 0.000 3.030 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 68 and name HB# ) (resid 69 and name HA# ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 68 and name HG# ) (resid 68 and name HD# ) 0.000 0.000 2.180 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 68 and name HD# ) (resid 68 and name HE# ) 0.000 0.000 2.180 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 69 and name HA# ) (resid 70 and name HN ) 0.000 0.000 2.980 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 70 and name HN ) (resid 70 and name HG# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 70 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 70 and name HB# ) (resid 71 and name HN ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 70 and name HG# ) (resid 72 and name HD2 ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 70 and name HG# ) (resid 72 and name HE1 ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 71 and name HA ) (resid 71 and name HG# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.350 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 5.280 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 74 and name HN ) (resid 74 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 74 and name HN ) (resid 74 and name HG# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 74 and name HN ) (resid 74 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 74 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 74 and name HA ) (resid 74 and name HE# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 74 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 74 and name HB# ) (resid 74 and name HD# ) 0.000 0.000 3.220 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 74 and name HG# ) (resid 74 and name HD# ) 0.000 0.000 2.350 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 74 and name HG# ) (resid 74 and name HE# ) 0.000 0.000 2.750 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 74 and name HD# ) (resid 75 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 75 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 75 and name HG# ) (resid 76 and name HN ) 0.000 0.000 3.330 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 75 and name HG# ) (resid 77 and name HN ) 0.000 0.000 4.150 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 75 and name HG# ) (resid 77 and name HG# ) 0.000 0.000 3.000 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 75 and name HG# ) (resid 102 and name HB ) 0.000 0.000 4.140 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 75 and name HG# ) (resid 113 and name HB ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 76 and name HA ) (resid 76 and name HD# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 76 and name HB# ) (resid 77 and name HN ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 3.850 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 77 and name HN ) (resid 77 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 78 and name HN ) (resid 79 and name HG# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 79 and name HN ) (resid 79 and name HG# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 79 and name HA ) (resid 79 and name HG# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 79 and name HG# ) (resid 80 and name HN ) 0.000 0.000 3.480 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 79 and name HG# ) (resid 83 and name HN ) 0.000 0.000 4.510 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 79 and name HG# ) (resid 83 and name HA ) 0.000 0.000 4.450 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 79 and name HG# ) (resid 83 and name HB# ) 0.000 0.000 3.370 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 79 and name HG# ) (resid 83 and name HG# ) 0.000 0.000 4.340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 79 and name HG# ) (resid 84 and name HN ) 0.000 0.000 3.550 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 79 and name HG# ) (resid 84 and name HB# ) 0.000 0.000 3.790 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 79 and name HG# ) (resid 84 and name HD# ) 0.000 0.000 3.980 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 80 and name HN ) (resid 83 and name HB# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 81 and name HA ) (resid 84 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 81 and name HA ) (resid 84 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 83 and name HN ) (resid 83 and name HB# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 83 and name HN ) (resid 83 and name HG# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 83 and name HA ) (resid 86 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 83 and name HA ) (resid 86 and name HD2# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 83 and name HB# ) (resid 84 and name HN ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HN ) (resid 84 and name HD# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 84 and name HA ) (resid 84 and name HD# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HD# ) (resid 85 and name HN ) 0.000 0.000 4.370 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HD# ) (resid 86 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HD# ) (resid 87 and name HN ) 0.000 0.000 5.420 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HD# ) (resid 88 and name HN ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 84 and name HD# ) (resid 97 and name HD# ) 0.000 0.000 3.520 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 84 and name HD# ) (resid 114 and name HB# ) 0.000 0.000 3.530 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 84 and name HD# ) (resid 114 and name HD# ) 0.000 0.000 3.990 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 84 and name HD# ) (resid 114 and name HE# ) 0.000 0.000 3.610 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 85 and name HN ) (resid 85 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 85 and name HN ) (resid 85 and name HG# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 85 and name HA ) (resid 85 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 85 and name HA ) (resid 88 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 85 and name HB# ) (resid 86 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 85 and name HG# ) (resid 86 and name HN ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 86 and name HN ) (resid 87 and name HD# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 86 and name HA ) (resid 86 and name HD2# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 86 and name HB# ) (resid 89 and name HB# ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 86 and name HB# ) (resid 90 and name HG# ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 86 and name HD2# ) (resid 89 and name HB# ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 87 and name HA ) (resid 87 and name HD# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 87 and name HB# ) (resid 87 and name HD# ) 0.000 0.000 2.780 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 87 and name HB# ) (resid 88 and name HN ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 87 and name HB# ) (resid 116 and name HE# ) 0.000 0.000 3.780 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 87 and name HD# ) (resid 88 and name HN ) 0.000 0.000 4.370 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 87 and name HD# ) (resid 90 and name HN ) 0.000 0.000 5.060 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 87 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 87 and name HD# ) (resid 116 and name HE# ) 0.000 0.000 3.670 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 88 and name HN ) (resid 88 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 88 and name HA ) (resid 97 and name HB# ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 88 and name HB# ) (resid 89 and name HB# ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 90 and name HA ) (resid 90 and name HG# ) 0.000 0.000 3.100 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 3.940 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 91 and name HN ) (resid 91 and name HG# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 91 and name HB# ) (resid 95 and name HB# ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 93 and name HN ) (resid 93 and name HD2# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 93 and name HB# ) (resid 93 and name HD2# ) 0.000 0.000 3.230 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 94 and name HN ) (resid 94 and name HG# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 94 and name HB# ) (resid 95 and name HE# ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 94 and name HB# ) (resid 118 and name HZ3 ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 94 and name HG# ) (resid 95 and name HD# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 95 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 95 and name HB# ) (resid 116 and name HD# ) 0.000 0.000 3.520 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 95 and name HD# ) (resid 116 and name HB# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 96 and name HN ) (resid 96 and name HG# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 96 and name HN ) (resid 98 and name HG# ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 96 and name HN ) (resid 116 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 96 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 96 and name HB# ) (resid 97 and name HN ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 96 and name HB# ) (resid 119 and name HA ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 96 and name HG# ) (resid 98 and name HN ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 97 and name HN ) (resid 97 and name HB# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 97 and name HN ) (resid 97 and name HD# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 97 and name HN ) (resid 98 and name HG# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 97 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 3.220 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 97 and name HB# ) (resid 98 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 97 and name HB# ) (resid 116 and name HD# ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 97 and name HB# ) (resid 116 and name HE# ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 97 and name HG# ) (resid 98 and name HN ) 0.000 0.000 4.290 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 97 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 97 and name HG# ) (resid 115 and name HN ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 97 and name HG# ) (resid 116 and name HD# ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 97 and name HG# ) (resid 116 and name HE# ) 0.000 0.000 4.540 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 97 and name HD# ) (resid 98 and name HN ) 0.000 0.000 5.310 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 97 and name HD# ) (resid 114 and name HB# ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 98 and name HN ) (resid 98 and name HG# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 98 and name HA ) (resid 98 and name HG# ) 0.000 0.000 2.970 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 98 and name HG# ) (resid 100 and name HN ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 98 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.930 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 98 and name HG# ) (resid 114 and name HA ) 0.000 0.000 5.130 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 98 and name HG# ) (resid 115 and name HN ) 0.000 0.000 4.010 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 98 and name HG# ) (resid 117 and name HN ) 0.000 0.000 4.190 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 98 and name HG# ) (resid 117 and name HG# ) 0.000 0.000 3.400 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 98 and name HG# ) (resid 117 and name HE# ) 0.000 0.000 2.660 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 99 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 99 and name HA ) (resid 114 and name HD# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 99 and name HA ) (resid 114 and name HE# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 100 and name HN ) (resid 101 and name HA# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 100 and name HN ) (resid 113 and name HG# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 100 and name HN ) (resid 114 and name HD# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 100 and name HG# ) (resid 101 and name HA# ) 0.000 0.000 4.710 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 100 and name HG# ) (resid 113 and name HN ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 100 and name HG# ) (resid 113 and name HG# ) 0.000 0.000 2.870 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 100 and name HG# ) (resid 115 and name HN ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 100 and name HG# ) (resid 115 and name HB ) 0.000 0.000 4.040 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 100 and name HG# ) (resid 115 and name HG2# ) 0.000 0.000 3.010 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 100 and name HG# ) (resid 117 and name HB# ) 0.000 0.000 4.190 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 101 and name HA# ) (resid 112 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 101 and name HA# ) (resid 112 and name HA ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 101 and name HA# ) (resid 113 and name HN ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HN ) (resid 102 and name HG1# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 102 and name HA ) (resid 103 and name HG# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 102 and name HB ) (resid 113 and name HG# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 102 and name HG2# ) (resid 102 and name HG1# ) 0.000 0.000 3.280 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 102 and name HG2# ) (resid 111 and name HB# ) 0.000 0.000 4.810 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 102 and name HG1# ) (resid 103 and name HN ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HG1# ) (resid 111 and name HB# ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 102 and name HG1# ) (resid 112 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HG1# ) (resid 113 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 102 and name HG1# ) (resid 113 and name HG# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 102 and name HD1# ) (resid 104 and name HD# ) 0.000 0.000 4.710 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HB# ) 0.000 0.000 3.040 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HG# ) 0.000 0.000 3.570 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 103 and name HN ) (resid 103 and name HG# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 103 and name HA ) (resid 103 and name HG# ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 103 and name HA ) (resid 110 and name HB# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 103 and name HG# ) (resid 104 and name HN ) 0.000 0.000 3.220 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 103 and name HG# ) (resid 108 and name HN ) 0.000 0.000 4.230 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 103 and name HG# ) (resid 108 and name HA ) 0.000 0.000 3.440 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 103 and name HG# ) (resid 109 and name HN ) 0.000 0.000 4.330 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 103 and name HG# ) (resid 110 and name HN ) 0.000 0.000 4.460 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 103 and name HG# ) (resid 110 and name HA ) 0.000 0.000 3.600 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 103 and name HG# ) (resid 110 and name HB# ) 0.000 0.000 3.200 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 103 and name HG# ) (resid 111 and name HN ) 0.000 0.000 3.750 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 104 and name HN ) (resid 104 and name HG# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 104 and name HN ) (resid 104 and name HD# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 104 and name HA ) (resid 104 and name HG# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 104 and name HA ) (resid 104 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 104 and name HA ) (resid 105 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 104 and name HB# ) (resid 104 and name HE ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 104 and name HB# ) (resid 106 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 104 and name HB# ) (resid 107 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 104 and name HB# ) (resid 109 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 104 and name HG# ) (resid 106 and name HN ) 0.000 0.000 4.620 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 104 and name HG# ) (resid 107 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 104 and name HD# ) (resid 107 and name HN ) 0.000 0.000 4.910 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 104 and name HD# ) (resid 107 and name HD2# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 104 and name HE ) (resid 107 and name HD2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 105 and name HN ) (resid 105 and name HB# ) 0.000 0.000 3.220 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 105 and name HN ) (resid 105 and name HG# ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 105 and name HA ) (resid 105 and name HG# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 105 and name HB# ) (resid 106 and name HN ) 0.000 0.000 3.590 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 105 and name HG# ) (resid 106 and name HN ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 106 and name HN ) (resid 106 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 106 and name HB# ) (resid 107 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 106 and name HB# ) (resid 107 and name HB# ) 0.000 0.000 4.220 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 107 and name HN ) (resid 107 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 107 and name HD2# ) (resid 109 and name HB# ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 107 and name HD2# ) (resid 109 and name HG# ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 108 and name HN ) (resid 108 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 108 and name HN ) (resid 109 and name HB# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 108 and name HN ) (resid 109 and name HG# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 108 and name HB# ) (resid 109 and name HN ) 0.000 0.000 4.080 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 109 and name HN ) (resid 109 and name HG# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 109 and name HB# ) (resid 110 and name HN ) 0.000 0.000 3.320 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 110 and name HN ) (resid 110 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 110 and name HN ) (resid 110 and name HG# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 110 and name HN ) (resid 110 and name HD# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 110 and name HA ) (resid 110 and name HG# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 110 and name HA ) (resid 110 and name HD# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 110 and name HB# ) (resid 111 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 110 and name HG# ) (resid 110 and name HE# ) 0.000 0.000 2.770 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 110 and name HG# ) (resid 111 and name HN ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 111 and name HN ) (resid 111 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 111 and name HN ) (resid 111 and name HG# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 111 and name HA ) (resid 111 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 111 and name HB# ) (resid 112 and name HN ) 0.000 0.000 3.590 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 111 and name HG# ) (resid 111 and name HE# ) 0.000 0.000 3.460 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 111 and name HG# ) (resid 112 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 112 and name HN ) (resid 113 and name HG# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 112 and name HA ) (resid 113 and name HG# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 113 and name HN ) (resid 113 and name HG# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 113 and name HG# ) (resid 115 and name HB ) 0.000 0.000 3.630 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 114 and name HN ) (resid 114 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 114 and name HN ) (resid 114 and name HD# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 114 and name HA ) (resid 114 and name HE# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 114 and name HB# ) (resid 114 and name HD# ) 0.000 0.000 2.360 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 114 and name HD# ) (resid 115 and name HN ) 0.000 0.000 5.060 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 116 and name HN ) (resid 116 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 117 and name HN ) (resid 117 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 117 and name HN ) (resid 117 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 117 and name HB# ) (resid 118 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 117 and name HG# ) (resid 117 and name HE# ) 0.000 0.000 3.450 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 118 and name HN ) (resid 118 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 118 and name HB# ) (resid 118 and name HZ3 ) 0.000 0.000 5.210 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 118 and name HD1 ) (resid 123 and name HB# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 118 and name HE1 ) (resid 123 and name HB# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 118 and name HZ2 ) (resid 123 and name HB# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 119 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 119 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HB# ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 120 and name HA ) (resid 121 and name HG# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 120 and name HD2# ) (resid 123 and name HA ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 120 and name HD2# ) (resid 123 and name HB# ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 120 and name HD2# ) (resid 124 and name HD# ) 0.000 0.000 4.780 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 121 and name HN ) (resid 121 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 121 and name HN ) (resid 121 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 121 and name HA ) (resid 121 and name HG# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 121 and name HB# ) (resid 123 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 123 and name HN ) (resid 123 and name HB# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 123 and name HN ) (resid 124 and name HD# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 123 and name HA ) (resid 124 and name HD# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 123 and name HB# ) (resid 125 and name HN ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 123 and name HB# ) (resid 126 and name HN ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 123 and name HB# ) (resid 126 and name HG# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 123 and name HB# ) (resid 126 and name HE# ) 0.000 0.000 3.380 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 124 and name HG# ) (resid 125 and name HN ) 0.000 0.000 4.080 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 124 and name HD# ) (resid 125 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 124 and name HD# ) (resid 126 and name HN ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 125 and name HN ) (resid 125 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 125 and name HN ) (resid 126 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 126 and name HN ) (resid 126 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 126 and name HB# ) (resid 126 and name HE# ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 126 and name HB# ) (resid 128 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 127 and name HB# ) (resid 128 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 128 and name HA# ) (resid 129 and name HN ) 0.000 0.000 3.090 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 129 and name HA ) (resid 129 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 129 and name HG# ) (resid 130 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 130 and name HB# ) (resid 132 and name HD# ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 132 and name HA ) (resid 135 and name HB# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 132 and name HB# ) (resid 133 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 133 and name HN ) (resid 133 and name HB# ) 0.000 0.000 3.180 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 133 and name HA ) (resid 133 and name HG# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 133 and name HA ) (resid 136 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 133 and name HB# ) (resid 134 and name HN ) 0.000 0.000 3.400 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 133 and name HG# ) (resid 134 and name HN ) 0.000 0.000 4.790 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 134 and name HN ) (resid 134 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 134 and name HN ) (resid 134 and name HG# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 134 and name HA ) (resid 138 and name HD# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 134 and name HB# ) (resid 135 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 134 and name HG# ) (resid 135 and name HN ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 134 and name HG# ) (resid 138 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 134 and name HG# ) (resid 138 and name HD# ) 0.000 0.000 2.980 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 135 and name HN ) (resid 135 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 135 and name HB# ) (resid 135 and name HE3 ) 0.000 0.000 3.670 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 135 and name HB# ) (resid 136 and name HN ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 135 and name HB# ) (resid 136 and name HB# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 135 and name HE3 ) (resid 138 and name HB# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 135 and name HE3 ) (resid 138 and name HD# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 135 and name HH2 ) (resid 138 and name HB# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 136 and name HN ) (resid 136 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 136 and name HB# ) (resid 136 and name HE# ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 136 and name HB# ) (resid 137 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 136 and name HB# ) (resid 137 and name HA ) 0.000 0.000 5.220 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 137 and name HN ) (resid 137 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 137 and name HN ) (resid 137 and name HD# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 137 and name HA ) (resid 137 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 137 and name HA ) (resid 137 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 137 and name HB# ) (resid 137 and name HD# ) 0.000 0.000 2.960 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 137 and name HB# ) (resid 138 and name HN ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 137 and name HB# ) (resid 138 and name HA ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 137 and name HB# ) (resid 138 and name HD# ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 137 and name HB# ) (resid 139 and name HN ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 137 and name HG# ) (resid 138 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 137 and name HG# ) (resid 138 and name HA ) 0.000 0.000 3.960 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 137 and name HG# ) (resid 138 and name HB# ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 137 and name HG# ) (resid 138 and name HD# ) 0.000 0.000 2.760 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 137 and name HG2 ) (resid 138 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 137 and name HG2 ) (resid 138 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 137 and name HG# ) (resid 139 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 137 and name HD# ) (resid 138 and name HD# ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 138 and name HN ) (resid 138 and name HD# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 138 and name HA ) (resid 138 and name HD# ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 138 and name HB# ) (resid 139 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 138 and name HD# ) (resid 139 and name HN ) 0.000 0.000 4.070 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 139 and name HN ) (resid 140 and name HB# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 140 and name HN ) (resid 140 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 140 and name HN ) (resid 141 and name HB# ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 140 and name HA ) (resid 143 and name HB# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 140 and name HA ) (resid 144 and name HG1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 140 and name HG# ) (resid 144 and name HG2# ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 140 and name HG# ) (resid 144 and name HG1# ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 140 and name HG# ) (resid 144 and name HD1# ) 0.000 0.000 3.400 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 140 and name HE# ) (resid 144 and name HG1# ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 140 and name HE# ) (resid 144 and name HD1# ) 0.000 0.000 3.450 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 141 and name HN ) (resid 141 and name HB# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 141 and name HA ) (resid 141 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 141 and name HA ) (resid 141 and name HE# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 141 and name HB# ) (resid 141 and name HE# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 141 and name HB# ) (resid 142 and name HN ) 0.000 0.000 3.470 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 141 and name HG# ) (resid 141 and name HD# ) 0.000 0.000 2.330 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 141 and name HD# ) (resid 141 and name HE# ) 0.000 0.000 2.310 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 142 and name HN ) (resid 142 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 142 and name HN ) (resid 142 and name HG# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 142 and name HA ) (resid 142 and name HG# ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 142 and name HB# ) (resid 143 and name HN ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 142 and name HB# ) (resid 143 and name HA ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 142 and name HB# ) (resid 143 and name HD# ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 142 and name HG# ) (resid 143 and name HD# ) 0.000 0.000 4.790 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 143 and name HB# ) (resid 144 and name HN ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 143 and name HB# ) (resid 144 and name HG1# ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 143 and name HB# ) (resid 144 and name HD1# ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 3 atoms have been selected out of 9340 NOE>assign (resid 143 and name HB# ) (resid 145 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 144 and name HN ) (resid 144 and name HG1# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 144 and name HA ) (resid 144 and name HG1# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 144 and name HA ) (resid 147 and name HB# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 144 and name HG2# ) (resid 144 and name HG1# ) 0.000 0.000 3.350 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 144 and name HG2# ) (resid 145 and name HG# ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 144 and name HG2# ) (resid 147 and name HB# ) 0.000 0.000 3.380 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 145 and name HN ) (resid 145 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 145 and name HN ) (resid 145 and name HG# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 145 and name HA ) (resid 145 and name HG# ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 145 and name HB# ) (resid 146 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 145 and name HG# ) (resid 146 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 147 and name HB# ) (resid 148 and name HN ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 148 and name HN ) (resid 148 and name HG# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 148 and name HA ) (resid 148 and name HG# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 150 and name HN ) (resid 150 and name HG1# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 150 and name HA ) (resid 150 and name HG1# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 150 and name HA ) (resid 153 and name HB# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 150 and name HG2# ) (resid 150 and name HG1# ) 0.000 0.000 3.100 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 150 and name HG2# ) (resid 151 and name HG# ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 150 and name HG2# ) (resid 153 and name HB# ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 150 and name HG2# ) (resid 154 and name HG# ) 0.000 0.000 3.730 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 150 and name HG2# ) (resid 154 and name HE# ) 0.000 0.000 4.100 SELRPN: 3 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 151 and name HN ) (resid 151 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 151 and name HN ) (resid 151 and name HG# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 152 and name HN ) (resid 152 and name HB# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 152 and name HN ) (resid 152 and name HG# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 152 and name HN ) (resid 153 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 152 and name HB# ) (resid 153 and name HN ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 152 and name HB# ) (resid 153 and name HB# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 153 and name HN ) (resid 153 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 153 and name HN ) (resid 154 and name HB# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 153 and name HN ) (resid 154 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 153 and name HB# ) (resid 154 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 153 and name HB# ) (resid 154 and name HG# ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 154 and name HN ) (resid 154 and name HB# ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 154 and name HN ) (resid 154 and name HG# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 154 and name HN ) (resid 154 and name HD# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 154 and name HA ) (resid 154 and name HG# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 154 and name HA ) (resid 154 and name HD# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 154 and name HB# ) (resid 155 and name HN ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 154 and name HG# ) (resid 154 and name HE# ) 0.000 0.000 2.710 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 154 and name HG# ) (resid 155 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 155 and name HN ) (resid 155 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 156 and name HN ) (resid 157 and name HD# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 158 and name HN ) (resid 158 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 160 and name HA ) (resid 160 and name HG# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 163 and name HN ) (resid 163 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 167 and name HB# ) (resid 168 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 167 and name HB# ) (resid 168 and name HG# ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 167 and name HD2 ) (resid 168 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 168 and name HN ) (resid 168 and name HG# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 168 and name HG# ) (resid 169 and name HN ) 0.000 0.000 4.070 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 169 and name HN ) (resid 169 and name HD# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 169 and name HA ) (resid 169 and name HD# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 NOE>assign (resid 171 and name HA ) (resid 171 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 171 and name HB# ) (resid 172 and name HN ) 0.000 0.000 3.990 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 171 and name HG# ) (resid 172 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 9340 SELRPN: 1 atoms have been selected out of 9340 NOE>assign (resid 172 and name HN ) (resid 172 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE>assign (resid 172 and name HA ) (resid 172 and name HB# ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 9340 SELRPN: 2 atoms have been selected out of 9340 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/lytle/at5g39720/9valid/77/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -71 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -33 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -101 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 138 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 149 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -118 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 141 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -122 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -70 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -22 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -31 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -42 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -71 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -25 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 133 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -83 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 120 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -113 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 133 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -96 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 146 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -113 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 119 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 142 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -127 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 159 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -153 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 154 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -116 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 138 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 152 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -124 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 146 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -132 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 145 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 156 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -100 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 123 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -135 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 146 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -101 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 141 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -124 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -106 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 116 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -100 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 149 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -90 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 170 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -45 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -34 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -75 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -72 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -123 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 155 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -100 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -122 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 145 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -99 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 130 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 136 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -125 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 147 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -103 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -136 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 160 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -118 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 149 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -134 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 147 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -111 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 124 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -123 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 135 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -99 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 136 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 128 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -102 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 139 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -98 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 131 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 140 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 131 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -80 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -27 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -85 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -23 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -71 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 9340 SELRPN> (segi " " and resi 155 and name n ) SELRPN: 1 atoms have been selected out of 9340 force-constant= 1 -32 12 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>#{ncs constraints for symmetric dimer} %X-PLOR-ERR: unrecognized command: #{ncs constraints for symmetric dimer} ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ X-PLOR> X-PLOR>#evaluate ($kncs=0.1) %X-PLOR-ERR: unrecognized command: #evaluate ^^^^^^^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($ ^ %WDSUB-ERR: symbol not found: #evaluate ($kncs= ^^^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs= ^^^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs=0 ^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs=0.1) ^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs=0.1) ^ X-PLOR>#ncs restraints %X-PLOR-ERR: unrecognized command: #ncs ^^^^ RESTraints> RESTraints>#initialize %RSTRAN-ERR: Unkown Restraints Option.: #initialize ^^^^^^^^^^^ X-PLOR>#group %X-PLOR-ERR: unrecognized command: #group ^^^^^^ X-PLOR>#equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88) %X-PLOR-ERR: unrecognized command: #equi ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (r ^ %X-PLOR-ERR: unrecognized command: #equi (resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6: ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:1 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:5 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:6 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:7 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:8 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88) ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88) ^ X-PLOR>#equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388) %X-PLOR-ERR: unrecognized command: #equi ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (r ^ %X-PLOR-ERR: unrecognized command: #equi (resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388) ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388) ^ X-PLOR>#weight = $kncs %X-PLOR-ERR: unrecognized command: #weight ^^^^^^^ %X-PLOR-ERR: unrecognized command: #weight = ^ %WDSUB-ERR: symbol not found: #weight = $kncs ^^^^^ %X-PLOR-ERR: unrecognized command: #weight = $kncs ^^^^^ X-PLOR>#end %X-PLOR-ERR: unrecognized command: #end ^^^^ X-PLOR>#? %X-PLOR-ERR: unrecognized command: #? ^^ X-PLOR>#end %X-PLOR-ERR: unrecognized command: #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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 6546 atoms have been selected out of 9340 SELRPN: 6546 atoms have been selected out of 9340 SELRPN: 6546 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 2794 atoms have been selected out of 9340 SELRPN: 2794 atoms have been selected out of 9340 SELRPN: 2794 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 2794 atoms have been selected out of 9340 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 19638 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22212 exclusions, 7197 interactions(1-4) and 15015 GB exclusions NBONDS: found 894006 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19086.387 grad(E)=10.340 E(BOND)=3.037 E(ANGL)=5.036 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1547.230 E(ELEC)=-21833.300 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-19180.391 grad(E)=9.303 E(BOND)=5.396 E(ANGL)=8.593 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1538.658 E(ELEC)=-21924.649 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-19505.509 grad(E)=7.568 E(BOND)=174.500 E(ANGL)=251.181 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1478.297 E(ELEC)=-22601.097 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-19809.574 grad(E)=5.675 E(BOND)=402.770 E(ANGL)=110.011 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1436.994 E(ELEC)=-22950.960 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19942.173 grad(E)=6.254 E(BOND)=830.986 E(ANGL)=22.240 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1391.414 E(ELEC)=-23378.423 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-20361.531 grad(E)=5.541 E(BOND)=905.606 E(ANGL)=26.834 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1392.867 E(ELEC)=-23878.449 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-20632.268 grad(E)=8.354 E(BOND)=1456.635 E(ANGL)=65.616 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1423.766 E(ELEC)=-24769.896 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-21302.289 grad(E)=11.735 E(BOND)=1209.756 E(ANGL)=176.224 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1513.163 E(ELEC)=-25393.043 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-21302.845 grad(E)=11.447 E(BOND)=1209.720 E(ANGL)=162.719 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1509.060 E(ELEC)=-25375.954 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-22043.381 grad(E)=8.701 E(BOND)=1132.854 E(ANGL)=135.901 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1604.521 E(ELEC)=-26108.268 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-22043.598 grad(E)=8.583 E(BOND)=1130.054 E(ANGL)=129.174 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1601.960 E(ELEC)=-26096.397 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-22309.207 grad(E)=6.934 E(BOND)=679.083 E(ANGL)=92.900 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1586.302 E(ELEC)=-25859.103 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-22324.734 grad(E)=5.633 E(BOND)=741.252 E(ANGL)=58.499 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1588.613 E(ELEC)=-25904.708 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-22451.487 grad(E)=4.650 E(BOND)=584.534 E(ANGL)=28.936 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1580.697 E(ELEC)=-25837.264 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-22484.486 grad(E)=5.450 E(BOND)=490.571 E(ANGL)=39.389 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1575.056 E(ELEC)=-25781.114 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-22597.904 grad(E)=6.124 E(BOND)=363.613 E(ANGL)=189.381 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1542.327 E(ELEC)=-25884.836 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-22603.232 grad(E)=5.398 E(BOND)=381.049 E(ANGL)=143.348 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1547.500 E(ELEC)=-25866.739 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-22787.831 grad(E)=5.047 E(BOND)=298.925 E(ANGL)=133.800 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1527.194 E(ELEC)=-25939.361 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-22965.316 grad(E)=6.958 E(BOND)=309.228 E(ANGL)=134.993 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1504.398 E(ELEC)=-26105.545 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 894289 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-23352.759 grad(E)=7.527 E(BOND)=581.054 E(ANGL)=90.658 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1442.560 E(ELEC)=-26658.642 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-23354.936 grad(E)=7.883 E(BOND)=616.624 E(ANGL)=100.079 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1440.252 E(ELEC)=-26703.501 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-23443.795 grad(E)=8.337 E(BOND)=1249.986 E(ANGL)=139.958 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1375.685 E(ELEC)=-27401.035 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-23577.284 grad(E)=4.720 E(BOND)=897.558 E(ANGL)=34.148 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1397.653 E(ELEC)=-27098.254 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-23647.469 grad(E)=4.303 E(BOND)=803.070 E(ANGL)=33.466 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1392.280 E(ELEC)=-27067.896 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-23708.188 grad(E)=5.047 E(BOND)=675.659 E(ANGL)=46.407 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1382.178 E(ELEC)=-27004.042 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-23802.489 grad(E)=6.687 E(BOND)=559.059 E(ANGL)=135.731 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1399.744 E(ELEC)=-27088.633 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-23811.687 grad(E)=5.586 E(BOND)=578.865 E(ANGL)=92.388 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1394.737 E(ELEC)=-27069.289 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-23961.410 grad(E)=5.223 E(BOND)=520.689 E(ANGL)=100.869 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1430.912 E(ELEC)=-27205.491 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-23998.248 grad(E)=6.088 E(BOND)=530.747 E(ANGL)=131.407 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1472.862 E(ELEC)=-27324.875 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24049.981 grad(E)=7.884 E(BOND)=487.861 E(ANGL)=109.680 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1504.734 E(ELEC)=-27343.867 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-24105.255 grad(E)=4.902 E(BOND)=495.514 E(ANGL)=53.426 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1489.843 E(ELEC)=-27335.649 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-24199.526 grad(E)=4.337 E(BOND)=526.294 E(ANGL)=45.637 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1502.148 E(ELEC)=-27465.216 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-24310.265 grad(E)=5.659 E(BOND)=747.152 E(ANGL)=79.531 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1555.037 E(ELEC)=-27883.596 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 895280 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-24360.821 grad(E)=7.521 E(BOND)=1060.209 E(ANGL)=119.722 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1678.976 E(ELEC)=-28411.339 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-24430.022 grad(E)=5.232 E(BOND)=878.846 E(ANGL)=59.427 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1614.539 E(ELEC)=-28174.445 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24585.586 grad(E)=4.651 E(BOND)=697.625 E(ANGL)=38.269 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1658.076 E(ELEC)=-28171.168 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-24608.141 grad(E)=5.566 E(BOND)=635.038 E(ANGL)=49.511 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1685.298 E(ELEC)=-28169.598 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-24694.407 grad(E)=6.371 E(BOND)=477.051 E(ANGL)=165.205 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1712.856 E(ELEC)=-28241.130 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-24727.878 grad(E)=4.925 E(BOND)=504.639 E(ANGL)=90.485 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1701.863 E(ELEC)=-28216.476 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-24819.690 grad(E)=4.876 E(BOND)=452.638 E(ANGL)=88.397 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1689.501 E(ELEC)=-28241.837 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- 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 9340 X-PLOR> vector do (refx=x) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refy=y) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refz=z) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3595 atoms have been selected out of 9340 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 9340 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 9340 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 9340 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 9340 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 9340 SELRPN: 0 atoms have been selected out of 9340 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 28020 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22212 exclusions, 7197 interactions(1-4) and 15015 GB exclusions NBONDS: found 895447 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 =-24819.690 grad(E)=4.876 E(BOND)=452.638 E(ANGL)=88.397 | | E(DIHE)=1150.320 E(IMPR)=0.018 E(VDW )=1689.501 E(ELEC)=-28241.837 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=31.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-24829.464 grad(E)=4.658 E(BOND)=453.046 E(ANGL)=85.820 | | E(DIHE)=1150.119 E(IMPR)=0.018 E(VDW )=1686.956 E(ELEC)=-28246.278 | | E(HARM)=0.001 E(CDIH)=9.410 E(NCS )=0.000 E(NOE )=31.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-24897.045 grad(E)=3.215 E(BOND)=466.544 E(ANGL)=72.137 | | E(DIHE)=1148.309 E(IMPR)=0.050 E(VDW )=1664.487 E(ELEC)=-28286.229 | | E(HARM)=0.103 E(CDIH)=7.157 E(NCS )=0.000 E(NOE )=30.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-24930.338 grad(E)=3.955 E(BOND)=512.712 E(ANGL)=80.653 | | E(DIHE)=1145.874 E(IMPR)=0.175 E(VDW )=1635.425 E(ELEC)=-28340.011 | | E(HARM)=0.506 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=29.027 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-25056.436 grad(E)=3.140 E(BOND)=562.997 E(ANGL)=77.228 | | E(DIHE)=1142.253 E(IMPR)=0.914 E(VDW )=1585.225 E(ELEC)=-28457.546 | | E(HARM)=1.566 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=25.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0009 ----------------------- | Etotal =-25204.351 grad(E)=4.729 E(BOND)=815.174 E(ANGL)=108.983 | | E(DIHE)=1132.449 E(IMPR)=6.147 E(VDW )=1469.182 E(ELEC)=-28776.322 | | E(HARM)=9.190 E(CDIH)=11.628 E(NCS )=0.000 E(NOE )=19.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-25276.390 grad(E)=8.944 E(BOND)=1050.915 E(ANGL)=237.553 | | E(DIHE)=1118.455 E(IMPR)=23.884 E(VDW )=1352.357 E(ELEC)=-29119.783 | | E(HARM)=34.414 E(CDIH)=12.025 E(NCS )=0.000 E(NOE )=13.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0004 ----------------------- | Etotal =-25360.238 grad(E)=4.695 E(BOND)=868.729 E(ANGL)=163.741 | | E(DIHE)=1124.255 E(IMPR)=14.884 E(VDW )=1396.395 E(ELEC)=-28974.643 | | E(HARM)=21.360 E(CDIH)=9.372 E(NCS )=0.000 E(NOE )=15.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-25551.175 grad(E)=3.716 E(BOND)=757.969 E(ANGL)=215.251 | | E(DIHE)=1115.391 E(IMPR)=27.939 E(VDW )=1338.853 E(ELEC)=-29067.437 | | E(HARM)=41.336 E(CDIH)=6.235 E(NCS )=0.000 E(NOE )=13.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =-25565.702 grad(E)=4.745 E(BOND)=752.280 E(ANGL)=245.026 | | E(DIHE)=1112.392 E(IMPR)=33.750 E(VDW )=1321.566 E(ELEC)=-29100.814 | | E(HARM)=50.538 E(CDIH)=6.896 E(NCS )=0.000 E(NOE )=12.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0007 ----------------------- | Etotal =-25715.136 grad(E)=4.760 E(BOND)=600.180 E(ANGL)=361.778 | | E(DIHE)=1101.408 E(IMPR)=56.811 E(VDW )=1255.089 E(ELEC)=-29200.069 | | E(HARM)=93.191 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=11.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-25726.979 grad(E)=3.629 E(BOND)=600.597 E(ANGL)=330.408 | | E(DIHE)=1103.516 E(IMPR)=51.367 E(VDW )=1267.152 E(ELEC)=-29179.221 | | E(HARM)=82.820 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=11.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-25820.235 grad(E)=3.429 E(BOND)=555.251 E(ANGL)=341.395 | | E(DIHE)=1100.870 E(IMPR)=58.442 E(VDW )=1239.251 E(ELEC)=-29232.481 | | E(HARM)=103.052 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=11.433 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-25820.252 grad(E)=3.383 E(BOND)=554.852 E(ANGL)=341.084 | | E(DIHE)=1100.903 E(IMPR)=58.343 E(VDW )=1239.591 E(ELEC)=-29231.781 | | E(HARM)=102.761 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=11.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-25915.865 grad(E)=2.917 E(BOND)=548.257 E(ANGL)=324.212 | | E(DIHE)=1098.681 E(IMPR)=60.989 E(VDW )=1226.696 E(ELEC)=-29311.479 | | E(HARM)=121.728 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=12.011 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-25918.958 grad(E)=3.477 E(BOND)=559.172 E(ANGL)=324.158 | | E(DIHE)=1098.246 E(IMPR)=61.676 E(VDW )=1224.373 E(ELEC)=-29328.590 | | E(HARM)=126.235 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=12.186 | | 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= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-26037.683 grad(E)=3.272 E(BOND)=586.992 E(ANGL)=307.775 | | E(DIHE)=1096.981 E(IMPR)=63.801 E(VDW )=1223.285 E(ELEC)=-29491.201 | | E(HARM)=153.778 E(CDIH)=7.235 E(NCS )=0.000 E(NOE )=13.670 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 895567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-26042.731 grad(E)=3.981 E(BOND)=609.485 E(ANGL)=309.726 | | E(DIHE)=1096.760 E(IMPR)=64.615 E(VDW )=1223.876 E(ELEC)=-29532.308 | | E(HARM)=161.620 E(CDIH)=9.339 E(NCS )=0.000 E(NOE )=14.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-26145.113 grad(E)=3.622 E(BOND)=667.370 E(ANGL)=295.843 | | E(DIHE)=1097.153 E(IMPR)=67.880 E(VDW )=1240.119 E(ELEC)=-29743.683 | | E(HARM)=204.244 E(CDIH)=8.638 E(NCS )=0.000 E(NOE )=17.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-26148.246 grad(E)=3.057 E(BOND)=645.786 E(ANGL)=294.344 | | E(DIHE)=1097.042 E(IMPR)=67.225 E(VDW )=1237.195 E(ELEC)=-29712.565 | | E(HARM)=197.394 E(CDIH)=8.548 E(NCS )=0.000 E(NOE )=16.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-26212.087 grad(E)=2.796 E(BOND)=669.658 E(ANGL)=284.944 | | E(DIHE)=1095.722 E(IMPR)=68.045 E(VDW )=1246.499 E(ELEC)=-29820.634 | | E(HARM)=220.539 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=17.938 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-26212.315 grad(E)=2.953 E(BOND)=674.122 E(ANGL)=284.907 | | E(DIHE)=1095.643 E(IMPR)=68.119 E(VDW )=1247.164 E(ELEC)=-29827.490 | | E(HARM)=222.094 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=18.018 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-26287.383 grad(E)=2.642 E(BOND)=706.490 E(ANGL)=280.179 | | E(DIHE)=1092.982 E(IMPR)=69.273 E(VDW )=1250.761 E(ELEC)=-29955.424 | | E(HARM)=247.808 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=18.121 | | 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= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-26294.680 grad(E)=3.425 E(BOND)=737.049 E(ANGL)=282.537 | | E(DIHE)=1091.907 E(IMPR)=69.939 E(VDW )=1253.050 E(ELEC)=-30009.290 | | E(HARM)=259.492 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=18.230 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-26385.631 grad(E)=3.011 E(BOND)=744.256 E(ANGL)=287.955 | | E(DIHE)=1088.440 E(IMPR)=72.894 E(VDW )=1260.104 E(ELEC)=-30162.569 | | E(HARM)=302.704 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=18.140 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-26386.612 grad(E)=3.298 E(BOND)=751.337 E(ANGL)=290.773 | | E(DIHE)=1088.065 E(IMPR)=73.312 E(VDW )=1261.272 E(ELEC)=-30180.250 | | E(HARM)=308.098 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=18.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-26455.162 grad(E)=3.364 E(BOND)=709.096 E(ANGL)=320.097 | | E(DIHE)=1083.917 E(IMPR)=77.020 E(VDW )=1270.548 E(ELEC)=-30296.645 | | E(HARM)=358.881 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=18.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-26457.565 grad(E)=2.851 E(BOND)=706.682 E(ANGL)=313.065 | | E(DIHE)=1084.530 E(IMPR)=76.350 E(VDW )=1268.679 E(ELEC)=-30278.527 | | E(HARM)=350.501 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=18.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-26514.497 grad(E)=2.435 E(BOND)=655.285 E(ANGL)=334.952 | | E(DIHE)=1080.788 E(IMPR)=78.217 E(VDW )=1275.587 E(ELEC)=-30342.816 | | E(HARM)=382.723 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=17.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-26514.995 grad(E)=2.646 E(BOND)=653.982 E(ANGL)=338.067 | | E(DIHE)=1080.414 E(IMPR)=78.442 E(VDW )=1276.446 E(ELEC)=-30349.441 | | E(HARM)=386.212 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=17.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-26569.320 grad(E)=2.568 E(BOND)=610.042 E(ANGL)=346.698 | | E(DIHE)=1078.057 E(IMPR)=79.924 E(VDW )=1289.037 E(ELEC)=-30412.902 | | E(HARM)=416.978 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=18.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-26569.610 grad(E)=2.751 E(BOND)=609.527 E(ANGL)=347.941 | | E(DIHE)=1077.880 E(IMPR)=80.069 E(VDW )=1290.116 E(ELEC)=-30417.895 | | E(HARM)=419.519 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=18.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-26636.014 grad(E)=2.445 E(BOND)=598.981 E(ANGL)=342.682 | | E(DIHE)=1075.275 E(IMPR)=81.098 E(VDW )=1301.816 E(ELEC)=-30511.833 | | E(HARM)=452.174 E(CDIH)=5.649 E(NCS )=0.000 E(NOE )=18.143 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-26639.592 grad(E)=3.051 E(BOND)=606.930 E(ANGL)=344.244 | | E(DIHE)=1074.561 E(IMPR)=81.541 E(VDW )=1305.700 E(ELEC)=-30539.386 | | E(HARM)=462.383 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=18.211 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-26718.716 grad(E)=2.531 E(BOND)=627.589 E(ANGL)=348.529 | | E(DIHE)=1070.888 E(IMPR)=82.930 E(VDW )=1320.780 E(ELEC)=-30700.083 | | E(HARM)=506.899 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=18.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-26719.780 grad(E)=2.838 E(BOND)=636.254 E(ANGL)=351.178 | | E(DIHE)=1070.449 E(IMPR)=83.210 E(VDW )=1323.064 E(ELEC)=-30721.162 | | E(HARM)=513.168 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=18.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 896543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-26773.642 grad(E)=3.185 E(BOND)=675.575 E(ANGL)=345.997 | | E(DIHE)=1069.597 E(IMPR)=83.993 E(VDW )=1348.840 E(ELEC)=-30878.525 | | E(HARM)=555.962 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=20.317 | | 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= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-26776.426 grad(E)=2.569 E(BOND)=659.269 E(ANGL)=344.696 | | E(DIHE)=1069.722 E(IMPR)=83.762 E(VDW )=1343.851 E(ELEC)=-30849.800 | | E(HARM)=547.719 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=20.026 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-26831.799 grad(E)=2.200 E(BOND)=668.354 E(ANGL)=331.808 | | E(DIHE)=1068.681 E(IMPR)=83.104 E(VDW )=1362.663 E(ELEC)=-30943.120 | | E(HARM)=572.791 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=20.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-26833.948 grad(E)=2.647 E(BOND)=678.552 E(ANGL)=330.495 | | E(DIHE)=1068.460 E(IMPR)=83.035 E(VDW )=1367.478 E(ELEC)=-30965.621 | | E(HARM)=579.227 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=20.755 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 28020 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-27413.175 grad(E)=2.683 E(BOND)=678.552 E(ANGL)=330.495 | | E(DIHE)=1068.460 E(IMPR)=83.035 E(VDW )=1367.478 E(ELEC)=-30965.621 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=20.755 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-27422.355 grad(E)=2.264 E(BOND)=671.485 E(ANGL)=329.868 | | E(DIHE)=1068.275 E(IMPR)=83.025 E(VDW )=1367.381 E(ELEC)=-30966.448 | | E(HARM)=0.004 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=20.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-27443.663 grad(E)=1.864 E(BOND)=657.144 E(ANGL)=329.466 | | E(DIHE)=1067.344 E(IMPR)=83.002 E(VDW )=1366.967 E(ELEC)=-30970.656 | | E(HARM)=0.134 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=20.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-27466.535 grad(E)=1.383 E(BOND)=642.328 E(ANGL)=325.247 | | E(DIHE)=1066.822 E(IMPR)=82.942 E(VDW )=1368.223 E(ELEC)=-30974.470 | | E(HARM)=0.300 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=20.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-27476.575 grad(E)=2.055 E(BOND)=637.275 E(ANGL)=323.515 | | E(DIHE)=1066.219 E(IMPR)=82.957 E(VDW )=1369.929 E(ELEC)=-30979.156 | | E(HARM)=0.711 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=19.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-27515.172 grad(E)=1.838 E(BOND)=618.020 E(ANGL)=321.588 | | E(DIHE)=1065.796 E(IMPR)=83.383 E(VDW )=1375.603 E(ELEC)=-31005.194 | | E(HARM)=2.104 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=19.028 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-27516.182 grad(E)=2.158 E(BOND)=618.031 E(ANGL)=322.993 | | E(DIHE)=1065.738 E(IMPR)=83.520 E(VDW )=1376.772 E(ELEC)=-31010.134 | | E(HARM)=2.488 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=18.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-27553.246 grad(E)=2.262 E(BOND)=623.608 E(ANGL)=338.004 | | E(DIHE)=1064.179 E(IMPR)=84.759 E(VDW )=1382.021 E(ELEC)=-31075.263 | | E(HARM)=5.734 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=18.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-27553.345 grad(E)=2.150 E(BOND)=622.052 E(ANGL)=336.787 | | E(DIHE)=1064.251 E(IMPR)=84.685 E(VDW )=1381.733 E(ELEC)=-31072.074 | | E(HARM)=5.532 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=18.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-27594.293 grad(E)=2.076 E(BOND)=641.577 E(ANGL)=344.210 | | E(DIHE)=1063.432 E(IMPR)=86.093 E(VDW )=1392.013 E(ELEC)=-31152.550 | | E(HARM)=10.027 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=17.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-27594.809 grad(E)=2.317 E(BOND)=647.278 E(ANGL)=345.932 | | E(DIHE)=1063.339 E(IMPR)=86.303 E(VDW )=1393.390 E(ELEC)=-31162.609 | | E(HARM)=10.722 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=17.979 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-27642.923 grad(E)=2.230 E(BOND)=669.511 E(ANGL)=345.215 | | E(DIHE)=1063.233 E(IMPR)=88.219 E(VDW )=1412.271 E(ELEC)=-31259.240 | | E(HARM)=18.123 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=17.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-27644.175 grad(E)=2.610 E(BOND)=679.416 E(ANGL)=346.284 | | E(DIHE)=1063.224 E(IMPR)=88.632 E(VDW )=1416.010 E(ELEC)=-31277.459 | | E(HARM)=19.813 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=17.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-27703.313 grad(E)=2.312 E(BOND)=699.548 E(ANGL)=344.484 | | E(DIHE)=1061.872 E(IMPR)=91.041 E(VDW )=1439.347 E(ELEC)=-31392.117 | | E(HARM)=32.605 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=17.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-27705.674 grad(E)=2.806 E(BOND)=712.981 E(ANGL)=346.364 | | E(DIHE)=1061.560 E(IMPR)=91.702 E(VDW )=1445.386 E(ELEC)=-31420.270 | | E(HARM)=36.365 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=17.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-27773.327 grad(E)=2.532 E(BOND)=708.210 E(ANGL)=349.077 | | E(DIHE)=1060.045 E(IMPR)=94.283 E(VDW )=1474.408 E(ELEC)=-31538.020 | | E(HARM)=58.630 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=17.101 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-27774.049 grad(E)=2.798 E(BOND)=712.378 E(ANGL)=350.933 | | E(DIHE)=1059.889 E(IMPR)=94.620 E(VDW )=1477.952 E(ELEC)=-31551.632 | | E(HARM)=61.612 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=17.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-27828.052 grad(E)=2.959 E(BOND)=691.930 E(ANGL)=362.826 | | E(DIHE)=1058.543 E(IMPR)=96.987 E(VDW )=1505.526 E(ELEC)=-31658.086 | | E(HARM)=93.086 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=17.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-27830.512 grad(E)=2.405 E(BOND)=686.876 E(ANGL)=358.823 | | E(DIHE)=1058.750 E(IMPR)=96.524 E(VDW )=1500.500 E(ELEC)=-31639.575 | | E(HARM)=87.080 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=17.026 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-27874.944 grad(E)=2.246 E(BOND)=669.421 E(ANGL)=365.011 | | E(DIHE)=1056.921 E(IMPR)=97.765 E(VDW )=1510.725 E(ELEC)=-31703.849 | | E(HARM)=108.224 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=16.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-27875.139 grad(E)=2.399 E(BOND)=670.406 E(ANGL)=365.878 | | E(DIHE)=1056.799 E(IMPR)=97.867 E(VDW )=1511.498 E(ELEC)=-31708.416 | | E(HARM)=109.832 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=16.328 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-27930.385 grad(E)=2.323 E(BOND)=646.094 E(ANGL)=367.835 | | E(DIHE)=1054.401 E(IMPR)=98.235 E(VDW )=1523.288 E(ELEC)=-31775.565 | | E(HARM)=134.410 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=15.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-27933.848 grad(E)=2.963 E(BOND)=648.075 E(ANGL)=371.026 | | E(DIHE)=1053.688 E(IMPR)=98.484 E(VDW )=1527.406 E(ELEC)=-31797.310 | | E(HARM)=143.031 E(CDIH)=6.808 E(NCS )=0.000 E(NOE )=14.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 898047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-28001.785 grad(E)=2.265 E(BOND)=627.207 E(ANGL)=372.921 | | E(DIHE)=1051.360 E(IMPR)=99.305 E(VDW )=1546.259 E(ELEC)=-31899.479 | | E(HARM)=180.395 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=13.972 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-28003.500 grad(E)=2.625 E(BOND)=630.519 E(ANGL)=375.419 | | E(DIHE)=1050.970 E(IMPR)=99.584 E(VDW )=1550.086 E(ELEC)=-31918.666 | | E(HARM)=188.012 E(CDIH)=6.739 E(NCS )=0.000 E(NOE )=13.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-28053.620 grad(E)=2.584 E(BOND)=646.338 E(ANGL)=382.368 | | E(DIHE)=1049.043 E(IMPR)=100.859 E(VDW )=1568.003 E(ELEC)=-32044.465 | | E(HARM)=226.603 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=13.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-28053.940 grad(E)=2.388 E(BOND)=642.296 E(ANGL)=381.108 | | E(DIHE)=1049.176 E(IMPR)=100.736 E(VDW )=1566.585 E(ELEC)=-32035.126 | | E(HARM)=223.573 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=13.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-28092.853 grad(E)=2.269 E(BOND)=677.207 E(ANGL)=380.023 | | E(DIHE)=1047.742 E(IMPR)=101.244 E(VDW )=1581.617 E(ELEC)=-32150.054 | | E(HARM)=253.512 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=13.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-28093.036 grad(E)=2.120 E(BOND)=672.961 E(ANGL)=379.679 | | E(DIHE)=1047.830 E(IMPR)=101.196 E(VDW )=1580.602 E(ELEC)=-32142.661 | | E(HARM)=251.502 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=13.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-28131.138 grad(E)=1.784 E(BOND)=702.518 E(ANGL)=371.010 | | E(DIHE)=1047.388 E(IMPR)=101.056 E(VDW )=1589.380 E(ELEC)=-32230.763 | | E(HARM)=272.711 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=13.524 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-28133.413 grad(E)=2.240 E(BOND)=718.857 E(ANGL)=369.798 | | E(DIHE)=1047.266 E(IMPR)=101.087 E(VDW )=1592.318 E(ELEC)=-32258.219 | | E(HARM)=279.628 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=13.617 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-28174.559 grad(E)=2.275 E(BOND)=742.118 E(ANGL)=361.739 | | E(DIHE)=1046.211 E(IMPR)=100.770 E(VDW )=1599.771 E(ELEC)=-32350.531 | | E(HARM)=307.886 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=14.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-28174.575 grad(E)=2.320 E(BOND)=743.186 E(ANGL)=361.727 | | E(DIHE)=1046.191 E(IMPR)=100.772 E(VDW )=1599.943 E(ELEC)=-32352.427 | | E(HARM)=308.494 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=14.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-28213.580 grad(E)=2.262 E(BOND)=729.785 E(ANGL)=356.512 | | E(DIHE)=1044.842 E(IMPR)=101.556 E(VDW )=1609.758 E(ELEC)=-32415.387 | | E(HARM)=338.036 E(CDIH)=6.296 E(NCS )=0.000 E(NOE )=15.022 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-28213.701 grad(E)=2.138 E(BOND)=728.952 E(ANGL)=356.403 | | E(DIHE)=1044.906 E(IMPR)=101.490 E(VDW )=1609.190 E(ELEC)=-32412.069 | | E(HARM)=336.409 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=14.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-28252.793 grad(E)=1.790 E(BOND)=685.726 E(ANGL)=356.448 | | E(DIHE)=1044.520 E(IMPR)=103.028 E(VDW )=1621.341 E(ELEC)=-32445.594 | | E(HARM)=360.483 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=16.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-28253.993 grad(E)=2.124 E(BOND)=681.553 E(ANGL)=357.719 | | E(DIHE)=1044.463 E(IMPR)=103.424 E(VDW )=1624.087 E(ELEC)=-32452.634 | | E(HARM)=365.775 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=16.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-28279.771 grad(E)=2.577 E(BOND)=646.633 E(ANGL)=359.511 | | E(DIHE)=1043.963 E(IMPR)=106.277 E(VDW )=1639.769 E(ELEC)=-32493.826 | | E(HARM)=395.755 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=17.714 | | 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= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-28283.325 grad(E)=1.840 E(BOND)=648.174 E(ANGL)=357.298 | | E(DIHE)=1044.070 E(IMPR)=105.464 E(VDW )=1635.474 E(ELEC)=-32483.145 | | E(HARM)=387.717 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=17.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 899221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-28310.922 grad(E)=1.576 E(BOND)=642.607 E(ANGL)=356.833 | | E(DIHE)=1043.091 E(IMPR)=107.241 E(VDW )=1639.786 E(ELEC)=-32525.261 | | E(HARM)=403.216 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=17.759 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 9340 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 9340 atoms have been selected out of 9340 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3595 atoms have been selected out of 9340 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83158 -2.75373 -11.24693 velocity [A/ps] : 0.00030 0.01810 -0.00105 ang. mom. [amu A/ps] : 100072.64042 118665.08816 254489.08952 kin. ener. [Kcal/mol] : 0.18351 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83158 -2.75373 -11.24693 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)=-25938.760 E(kin)=2775.378 temperature=99.688 | | Etotal =-28714.138 grad(E)=1.660 E(BOND)=642.607 E(ANGL)=356.833 | | E(DIHE)=1043.091 E(IMPR)=107.241 E(VDW )=1639.786 E(ELEC)=-32525.261 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=17.759 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 899905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-23363.237 E(kin)=2454.981 temperature=88.180 | | Etotal =-25818.218 grad(E)=16.098 E(BOND)=1572.226 E(ANGL)=960.622 | | E(DIHE)=1052.211 E(IMPR)=147.841 E(VDW )=1590.792 E(ELEC)=-32070.507 | | E(HARM)=901.395 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=21.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24340.576 E(kin)=2368.024 temperature=85.057 | | Etotal =-26708.600 grad(E)=13.207 E(BOND)=1219.343 E(ANGL)=783.746 | | E(DIHE)=1047.062 E(IMPR)=128.590 E(VDW )=1730.627 E(ELEC)=-32347.528 | | E(HARM)=701.098 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=22.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=825.211 E(kin)=283.558 temperature=10.185 | | Etotal =681.814 grad(E)=2.328 E(BOND)=160.666 E(ANGL)=136.514 | | E(DIHE)=2.570 E(IMPR)=10.948 E(VDW )=79.428 E(ELEC)=220.996 | | E(HARM)=314.716 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=2.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 900878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-23699.167 E(kin)=2818.313 temperature=101.231 | | Etotal =-26517.480 grad(E)=15.300 E(BOND)=1267.666 E(ANGL)=938.466 | | E(DIHE)=1059.710 E(IMPR)=152.059 E(VDW )=1796.731 E(ELEC)=-32586.139 | | E(HARM)=827.962 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=20.406 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23464.828 E(kin)=2852.870 temperature=102.472 | | Etotal =-26317.699 grad(E)=14.431 E(BOND)=1293.916 E(ANGL)=885.374 | | E(DIHE)=1055.967 E(IMPR)=155.167 E(VDW )=1664.622 E(ELEC)=-32322.349 | | E(HARM)=921.185 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=22.386 | | 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 50 steps ----------------------- | E(kin)+E(total)=115.912 E(kin)=203.314 temperature=7.303 | | Etotal =237.557 grad(E)=1.611 E(BOND)=153.641 E(ANGL)=103.894 | | E(DIHE)=2.056 E(IMPR)=4.088 E(VDW )=56.685 E(ELEC)=158.205 | | E(HARM)=52.126 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=1.335 | | 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)=-23902.702 E(kin)=2610.447 temperature=93.764 | | Etotal =-26513.149 grad(E)=13.819 E(BOND)=1256.629 E(ANGL)=834.560 | | E(DIHE)=1051.514 E(IMPR)=141.878 E(VDW )=1697.625 E(ELEC)=-32334.939 | | E(HARM)=811.142 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=22.294 | | 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 100 steps ----------------------- | E(kin)+E(total)=734.124 E(kin)=345.890 temperature=12.424 | | Etotal =546.674 grad(E)=2.093 E(BOND)=161.554 E(ANGL)=131.519 | | E(DIHE)=5.024 E(IMPR)=15.648 E(VDW )=76.486 E(ELEC)=192.594 | | E(HARM)=250.980 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=1.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 900169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 899860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-23723.659 E(kin)=2924.015 temperature=105.027 | | Etotal =-26647.674 grad(E)=13.116 E(BOND)=1175.954 E(ANGL)=791.047 | | E(DIHE)=1058.599 E(IMPR)=156.828 E(VDW )=1644.951 E(ELEC)=-32361.657 | | E(HARM)=858.841 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=21.660 | | 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)=-23730.342 E(kin)=2791.174 temperature=100.256 | | Etotal =-26521.516 grad(E)=14.007 E(BOND)=1258.139 E(ANGL)=845.984 | | E(DIHE)=1055.681 E(IMPR)=154.648 E(VDW )=1723.510 E(ELEC)=-32407.776 | | E(HARM)=819.564 E(CDIH)=6.659 E(NCS )=0.000 E(NOE )=22.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.859 E(kin)=165.795 temperature=5.955 | | Etotal =159.067 grad(E)=1.334 E(BOND)=132.819 E(ANGL)=70.455 | | E(DIHE)=2.859 E(IMPR)=1.947 E(VDW )=64.554 E(ELEC)=80.700 | | E(HARM)=26.135 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=0.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23845.249 E(kin)=2670.689 temperature=95.928 | | Etotal =-26515.938 grad(E)=13.882 E(BOND)=1257.133 E(ANGL)=838.368 | | E(DIHE)=1052.903 E(IMPR)=146.135 E(VDW )=1706.253 E(ELEC)=-32359.218 | | E(HARM)=813.949 E(CDIH)=6.318 E(NCS )=0.000 E(NOE )=22.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=605.076 E(kin)=310.130 temperature=11.140 | | Etotal =455.724 grad(E)=1.877 E(BOND)=152.580 E(ANGL)=114.957 | | E(DIHE)=4.839 E(IMPR)=14.168 E(VDW )=73.743 E(ELEC)=167.565 | | E(HARM)=205.518 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=1.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 900212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23854.837 E(kin)=2698.842 temperature=96.939 | | Etotal =-26553.678 grad(E)=14.399 E(BOND)=1256.872 E(ANGL)=865.788 | | E(DIHE)=1056.182 E(IMPR)=150.087 E(VDW )=1715.796 E(ELEC)=-32455.135 | | E(HARM)=826.645 E(CDIH)=8.180 E(NCS )=0.000 E(NOE )=21.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23799.692 E(kin)=2804.111 temperature=100.720 | | Etotal =-26603.803 grad(E)=13.960 E(BOND)=1225.036 E(ANGL)=834.402 | | E(DIHE)=1058.366 E(IMPR)=155.800 E(VDW )=1667.340 E(ELEC)=-32422.796 | | E(HARM)=847.796 E(CDIH)=6.602 E(NCS )=0.000 E(NOE )=23.650 | | 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)=28.369 E(kin)=118.440 temperature=4.254 | | Etotal =111.979 grad(E)=0.792 E(BOND)=115.830 E(ANGL)=45.500 | | E(DIHE)=1.299 E(IMPR)=5.088 E(VDW )=21.872 E(ELEC)=66.271 | | E(HARM)=7.295 E(CDIH)=0.908 E(NCS )=0.000 E(NOE )=1.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23833.860 E(kin)=2704.045 temperature=97.126 | | Etotal =-26537.905 grad(E)=13.901 E(BOND)=1249.109 E(ANGL)=837.377 | | E(DIHE)=1054.269 E(IMPR)=148.551 E(VDW )=1696.525 E(ELEC)=-32375.112 | | E(HARM)=822.411 E(CDIH)=6.389 E(NCS )=0.000 E(NOE )=22.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=524.574 E(kin)=281.035 temperature=10.094 | | Etotal =400.432 grad(E)=1.673 E(BOND)=144.941 E(ANGL)=102.136 | | E(DIHE)=4.856 E(IMPR)=13.212 E(VDW )=66.948 E(ELEC)=151.375 | | E(HARM)=178.623 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=1.704 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83039 -2.75329 -11.24679 velocity [A/ps] : 0.01387 -0.00077 0.01254 ang. mom. [amu A/ps] :-291446.25129 -86437.26871 -1492.21387 kin. ener. [Kcal/mol] : 0.19544 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: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3595 atoms have been selected out of 9340 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83039 -2.75329 -11.24679 velocity [A/ps] : -0.00480 0.00873 0.01124 ang. mom. [amu A/ps] : 125558.95388 63581.34024 -11264.32431 kin. ener. [Kcal/mol] : 0.12594 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83039 -2.75329 -11.24679 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)=-21769.240 E(kin)=5611.083 temperature=201.544 | | Etotal =-27380.323 grad(E)=14.129 E(BOND)=1256.872 E(ANGL)=865.788 | | E(DIHE)=1056.182 E(IMPR)=150.087 E(VDW )=1715.796 E(ELEC)=-32455.135 | | E(HARM)=0.000 E(CDIH)=8.180 E(NCS )=0.000 E(NOE )=21.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 901126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-18071.875 E(kin)=5229.330 temperature=187.831 | | Etotal =-23301.205 grad(E)=23.479 E(BOND)=2482.875 E(ANGL)=1565.002 | | E(DIHE)=1060.919 E(IMPR)=175.669 E(VDW )=1560.300 E(ELEC)=-31864.960 | | E(HARM)=1677.798 E(CDIH)=6.550 E(NCS )=0.000 E(NOE )=34.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19537.481 E(kin)=4964.120 temperature=178.305 | | Etotal =-24501.601 grad(E)=21.088 E(BOND)=2050.714 E(ANGL)=1354.530 | | E(DIHE)=1059.537 E(IMPR)=162.340 E(VDW )=1776.055 E(ELEC)=-32259.774 | | E(HARM)=1314.189 E(CDIH)=9.398 E(NCS )=0.000 E(NOE )=31.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1197.691 E(kin)=349.112 temperature=12.540 | | Etotal =1008.177 grad(E)=1.883 E(BOND)=213.748 E(ANGL)=163.234 | | E(DIHE)=1.809 E(IMPR)=7.614 E(VDW )=125.414 E(ELEC)=277.442 | | E(HARM)=579.755 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=2.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 902014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-18220.109 E(kin)=5537.197 temperature=198.890 | | Etotal =-23757.306 grad(E)=23.290 E(BOND)=2240.212 E(ANGL)=1610.744 | | E(DIHE)=1059.220 E(IMPR)=166.493 E(VDW )=1918.096 E(ELEC)=-32277.731 | | E(HARM)=1487.392 E(CDIH)=10.290 E(NCS )=0.000 E(NOE )=27.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18095.828 E(kin)=5602.754 temperature=201.244 | | Etotal =-23698.582 grad(E)=22.579 E(BOND)=2237.174 E(ANGL)=1507.988 | | E(DIHE)=1061.231 E(IMPR)=176.019 E(VDW )=1729.251 E(ELEC)=-32007.809 | | E(HARM)=1557.334 E(CDIH)=10.487 E(NCS )=0.000 E(NOE )=29.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.893 E(kin)=204.907 temperature=7.360 | | Etotal =211.600 grad(E)=1.142 E(BOND)=166.289 E(ANGL)=109.647 | | E(DIHE)=2.269 E(IMPR)=7.079 E(VDW )=106.431 E(ELEC)=154.058 | | E(HARM)=43.302 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=3.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18816.654 E(kin)=5283.437 temperature=189.775 | | Etotal =-24100.091 grad(E)=21.833 E(BOND)=2143.944 E(ANGL)=1431.259 | | E(DIHE)=1060.384 E(IMPR)=169.180 E(VDW )=1752.653 E(ELEC)=-32133.791 | | E(HARM)=1435.761 E(CDIH)=9.943 E(NCS )=0.000 E(NOE )=30.576 | | 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 100 steps ----------------------- | E(kin)+E(total)=1113.101 E(kin)=428.831 temperature=15.403 | | Etotal =831.750 grad(E)=1.726 E(BOND)=212.984 E(ANGL)=158.812 | | E(DIHE)=2.220 E(IMPR)=10.041 E(VDW )=118.641 E(ELEC)=257.343 | | E(HARM)=428.690 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=3.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 901236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-18252.029 E(kin)=5620.011 temperature=201.864 | | Etotal =-23872.040 grad(E)=21.883 E(BOND)=2129.721 E(ANGL)=1462.441 | | E(DIHE)=1052.058 E(IMPR)=171.745 E(VDW )=1664.182 E(ELEC)=-31911.306 | | E(HARM)=1515.809 E(CDIH)=9.598 E(NCS )=0.000 E(NOE )=33.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18270.856 E(kin)=5574.096 temperature=200.215 | | Etotal =-23844.953 grad(E)=22.339 E(BOND)=2204.647 E(ANGL)=1473.191 | | E(DIHE)=1054.322 E(IMPR)=163.881 E(VDW )=1804.967 E(ELEC)=-32065.396 | | E(HARM)=1477.086 E(CDIH)=9.489 E(NCS )=0.000 E(NOE )=32.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.438 E(kin)=166.651 temperature=5.986 | | Etotal =163.730 grad(E)=0.882 E(BOND)=145.718 E(ANGL)=79.814 | | E(DIHE)=2.907 E(IMPR)=4.254 E(VDW )=80.614 E(ELEC)=106.618 | | E(HARM)=15.932 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=5.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18634.722 E(kin)=5380.324 temperature=193.255 | | Etotal =-24015.045 grad(E)=22.002 E(BOND)=2164.178 E(ANGL)=1445.236 | | E(DIHE)=1058.363 E(IMPR)=167.413 E(VDW )=1770.091 E(ELEC)=-32110.993 | | E(HARM)=1449.536 E(CDIH)=9.791 E(NCS )=0.000 E(NOE )=31.338 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=944.894 E(kin)=388.109 temperature=13.940 | | Etotal =696.137 grad(E)=1.518 E(BOND)=195.290 E(ANGL)=139.027 | | E(DIHE)=3.777 E(IMPR)=8.915 E(VDW )=110.264 E(ELEC)=221.312 | | E(HARM)=350.687 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=4.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 900751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18366.991 E(kin)=5719.563 temperature=205.440 | | Etotal =-24086.554 grad(E)=21.432 E(BOND)=2101.889 E(ANGL)=1391.958 | | E(DIHE)=1062.296 E(IMPR)=172.197 E(VDW )=1807.932 E(ELEC)=-32051.585 | | E(HARM)=1391.350 E(CDIH)=9.636 E(NCS )=0.000 E(NOE )=27.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18255.989 E(kin)=5590.612 temperature=200.808 | | Etotal =-23846.601 grad(E)=22.366 E(BOND)=2194.032 E(ANGL)=1471.391 | | E(DIHE)=1057.727 E(IMPR)=171.231 E(VDW )=1754.969 E(ELEC)=-32040.644 | | E(HARM)=1502.529 E(CDIH)=10.115 E(NCS )=0.000 E(NOE )=32.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.050 E(kin)=124.096 temperature=4.457 | | Etotal =135.885 grad(E)=0.641 E(BOND)=128.933 E(ANGL)=60.579 | | E(DIHE)=3.614 E(IMPR)=3.030 E(VDW )=56.481 E(ELEC)=99.383 | | E(HARM)=63.351 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=3.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18540.039 E(kin)=5432.896 temperature=195.143 | | Etotal =-23972.934 grad(E)=22.093 E(BOND)=2171.642 E(ANGL)=1451.775 | | E(DIHE)=1058.204 E(IMPR)=168.368 E(VDW )=1766.310 E(ELEC)=-32093.406 | | E(HARM)=1462.785 E(CDIH)=9.872 E(NCS )=0.000 E(NOE )=31.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=834.891 E(kin)=353.713 temperature=12.705 | | Etotal =611.057 grad(E)=1.362 E(BOND)=181.457 E(ANGL)=124.668 | | E(DIHE)=3.747 E(IMPR)=8.040 E(VDW )=99.795 E(ELEC)=200.328 | | E(HARM)=306.212 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=4.113 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83214 -2.75467 -11.24621 velocity [A/ps] : 0.00400 -0.01747 0.00959 ang. mom. [amu A/ps] : 284948.94394 218449.23659 211541.68895 kin. ener. [Kcal/mol] : 0.23047 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: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3595 atoms have been selected out of 9340 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83214 -2.75467 -11.24621 velocity [A/ps] : -0.01382 -0.02198 -0.00014 ang. mom. [amu A/ps] : 70671.96652-185117.12768 270244.17388 kin. ener. [Kcal/mol] : 0.37617 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83214 -2.75467 -11.24621 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)=-17123.706 E(kin)=8354.198 temperature=300.073 | | Etotal =-25477.903 grad(E)=21.043 E(BOND)=2101.889 E(ANGL)=1391.958 | | E(DIHE)=1062.296 E(IMPR)=172.197 E(VDW )=1807.932 E(ELEC)=-32051.585 | | E(HARM)=0.000 E(CDIH)=9.636 E(NCS )=0.000 E(NOE )=27.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 901220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12379.001 E(kin)=8041.821 temperature=288.853 | | Etotal =-20420.823 grad(E)=29.345 E(BOND)=3520.901 E(ANGL)=2192.841 | | E(DIHE)=1066.029 E(IMPR)=191.337 E(VDW )=1567.947 E(ELEC)=-31302.656 | | E(HARM)=2288.131 E(CDIH)=17.526 E(NCS )=0.000 E(NOE )=37.122 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14303.942 E(kin)=7575.575 temperature=272.106 | | Etotal =-21879.516 grad(E)=26.930 E(BOND)=2948.764 E(ANGL)=1954.773 | | E(DIHE)=1065.129 E(IMPR)=177.993 E(VDW )=1801.913 E(ELEC)=-31707.887 | | E(HARM)=1832.973 E(CDIH)=10.787 E(NCS )=0.000 E(NOE )=36.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1568.703 E(kin)=417.215 temperature=14.986 | | Etotal =1343.137 grad(E)=1.775 E(BOND)=261.074 E(ANGL)=212.573 | | E(DIHE)=3.918 E(IMPR)=8.286 E(VDW )=134.229 E(ELEC)=319.100 | | E(HARM)=798.985 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=2.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 902062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12453.726 E(kin)=8309.176 temperature=298.456 | | Etotal =-20762.903 grad(E)=29.536 E(BOND)=3254.983 E(ANGL)=2287.781 | | E(DIHE)=1062.804 E(IMPR)=181.625 E(VDW )=1935.065 E(ELEC)=-31684.900 | | E(HARM)=2151.224 E(CDIH)=10.711 E(NCS )=0.000 E(NOE )=37.805 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12403.665 E(kin)=8374.201 temperature=300.792 | | Etotal =-20777.866 grad(E)=28.611 E(BOND)=3208.686 E(ANGL)=2133.864 | | E(DIHE)=1062.993 E(IMPR)=184.705 E(VDW )=1755.783 E(ELEC)=-31298.332 | | E(HARM)=2123.237 E(CDIH)=12.534 E(NCS )=0.000 E(NOE )=38.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.465 E(kin)=187.462 temperature=6.733 | | Etotal =184.637 grad(E)=0.906 E(BOND)=163.595 E(ANGL)=118.021 | | E(DIHE)=5.138 E(IMPR)=2.553 E(VDW )=106.237 E(ELEC)=183.250 | | E(HARM)=48.587 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=5.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13353.803 E(kin)=7974.888 temperature=286.449 | | Etotal =-21328.691 grad(E)=27.770 E(BOND)=3078.725 E(ANGL)=2044.319 | | E(DIHE)=1064.061 E(IMPR)=181.349 E(VDW )=1778.848 E(ELEC)=-31503.110 | | E(HARM)=1978.105 E(CDIH)=11.661 E(NCS )=0.000 E(NOE )=37.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1460.743 E(kin)=513.864 temperature=18.457 | | Etotal =1105.650 grad(E)=1.640 E(BOND)=253.675 E(ANGL)=193.847 | | E(DIHE)=4.692 E(IMPR)=6.989 E(VDW )=123.223 E(ELEC)=331.114 | | E(HARM)=584.322 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=4.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 902686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12469.395 E(kin)=8311.246 temperature=298.530 | | Etotal =-20780.641 grad(E)=28.740 E(BOND)=3140.719 E(ANGL)=2138.098 | | E(DIHE)=1070.173 E(IMPR)=193.648 E(VDW )=1736.292 E(ELEC)=-31290.414 | | E(HARM)=2180.420 E(CDIH)=12.809 E(NCS )=0.000 E(NOE )=37.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12518.608 E(kin)=8352.694 temperature=300.019 | | Etotal =-20871.302 grad(E)=28.470 E(BOND)=3181.777 E(ANGL)=2133.795 | | E(DIHE)=1069.051 E(IMPR)=188.652 E(VDW )=1855.286 E(ELEC)=-31454.585 | | E(HARM)=2105.330 E(CDIH)=13.532 E(NCS )=0.000 E(NOE )=35.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.050 E(kin)=168.156 temperature=6.040 | | Etotal =168.737 grad(E)=0.823 E(BOND)=146.928 E(ANGL)=93.893 | | E(DIHE)=3.460 E(IMPR)=3.342 E(VDW )=69.164 E(ELEC)=98.546 | | E(HARM)=48.348 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=2.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13075.405 E(kin)=8100.823 temperature=290.972 | | Etotal =-21176.228 grad(E)=28.004 E(BOND)=3113.076 E(ANGL)=2074.144 | | E(DIHE)=1065.724 E(IMPR)=183.783 E(VDW )=1804.327 E(ELEC)=-31486.935 | | E(HARM)=2020.513 E(CDIH)=12.284 E(NCS )=0.000 E(NOE )=36.854 | | 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 150 steps ----------------------- | E(kin)+E(total)=1256.219 E(kin)=466.028 temperature=16.739 | | Etotal =933.250 grad(E)=1.459 E(BOND)=229.034 E(ANGL)=172.536 | | E(DIHE)=4.919 E(IMPR)=6.938 E(VDW )=114.086 E(ELEC)=277.221 | | E(HARM)=481.662 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=4.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 901918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12684.381 E(kin)=8609.803 temperature=309.254 | | Etotal =-21294.184 grad(E)=27.351 E(BOND)=3016.697 E(ANGL)=1967.558 | | E(DIHE)=1080.717 E(IMPR)=191.117 E(VDW )=1839.186 E(ELEC)=-31444.865 | | E(HARM)=1994.116 E(CDIH)=15.209 E(NCS )=0.000 E(NOE )=46.081 | | 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)=-12542.182 E(kin)=8393.889 temperature=301.499 | | Etotal =-20936.070 grad(E)=28.404 E(BOND)=3167.679 E(ANGL)=2125.108 | | E(DIHE)=1076.046 E(IMPR)=195.718 E(VDW )=1753.255 E(ELEC)=-31405.367 | | E(HARM)=2096.358 E(CDIH)=15.097 E(NCS )=0.000 E(NOE )=40.036 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.407 E(kin)=125.001 temperature=4.490 | | Etotal =149.917 grad(E)=0.562 E(BOND)=146.381 E(ANGL)=74.644 | | E(DIHE)=4.522 E(IMPR)=1.888 E(VDW )=55.257 E(ELEC)=110.167 | | E(HARM)=68.921 E(CDIH)=3.498 E(NCS )=0.000 E(NOE )=5.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12942.099 E(kin)=8174.089 temperature=293.604 | | Etotal =-21116.189 grad(E)=28.104 E(BOND)=3126.726 E(ANGL)=2086.885 | | E(DIHE)=1068.304 E(IMPR)=186.767 E(VDW )=1791.559 E(ELEC)=-31466.543 | | E(HARM)=2039.475 E(CDIH)=12.988 E(NCS )=0.000 E(NOE )=37.649 | | 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 200 steps ----------------------- | E(kin)+E(total)=1112.723 E(kin)=427.665 temperature=15.361 | | Etotal =818.321 grad(E)=1.306 E(BOND)=212.740 E(ANGL)=155.584 | | E(DIHE)=6.575 E(IMPR)=7.981 E(VDW )=104.948 E(ELEC)=248.838 | | E(HARM)=419.839 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=4.849 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83351 -2.75157 -11.24973 velocity [A/ps] : -0.02587 0.04978 0.02169 ang. mom. [amu A/ps] :-166130.26551-140086.51589-522905.45306 kin. ener. [Kcal/mol] : 2.01873 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: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3595 atoms have been selected out of 9340 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83351 -2.75157 -11.24973 velocity [A/ps] : -0.01244 0.00212 0.02775 ang. mom. [amu A/ps] :-348757.91598 -20494.87608 10920.14632 kin. ener. [Kcal/mol] : 0.51840 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83351 -2.75157 -11.24973 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)=-12115.386 E(kin)=11172.914 temperature=401.318 | | Etotal =-23288.300 grad(E)=26.885 E(BOND)=3016.697 E(ANGL)=1967.558 | | E(DIHE)=1080.717 E(IMPR)=191.117 E(VDW )=1839.186 E(ELEC)=-31444.865 | | E(HARM)=0.000 E(CDIH)=15.209 E(NCS )=0.000 E(NOE )=46.081 | | 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 901943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6640.233 E(kin)=10759.748 temperature=386.478 | | Etotal =-17399.981 grad(E)=34.248 E(BOND)=4393.045 E(ANGL)=2779.237 | | E(DIHE)=1090.142 E(IMPR)=226.789 E(VDW )=1510.850 E(ELEC)=-30506.167 | | E(HARM)=3039.883 E(CDIH)=29.326 E(NCS )=0.000 E(NOE )=36.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9002.338 E(kin)=10236.559 temperature=367.685 | | Etotal =-19238.897 grad(E)=31.865 E(BOND)=3835.295 E(ANGL)=2561.516 | | E(DIHE)=1089.266 E(IMPR)=209.669 E(VDW )=1778.897 E(ELEC)=-31124.851 | | E(HARM)=2346.067 E(CDIH)=17.745 E(NCS )=0.000 E(NOE )=47.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1829.855 E(kin)=433.281 temperature=15.563 | | Etotal =1636.870 grad(E)=1.662 E(BOND)=284.039 E(ANGL)=221.800 | | E(DIHE)=4.403 E(IMPR)=10.133 E(VDW )=188.136 E(ELEC)=389.638 | | E(HARM)=1036.968 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=4.182 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 903532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6777.385 E(kin)=11121.131 temperature=399.458 | | Etotal =-17898.517 grad(E)=34.316 E(BOND)=4210.673 E(ANGL)=2965.340 | | E(DIHE)=1093.179 E(IMPR)=221.307 E(VDW )=1972.925 E(ELEC)=-31189.892 | | E(HARM)=2760.918 E(CDIH)=26.103 E(NCS )=0.000 E(NOE )=40.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6656.105 E(kin)=11169.527 temperature=401.196 | | Etotal =-17825.632 grad(E)=33.659 E(BOND)=4179.347 E(ANGL)=2811.400 | | E(DIHE)=1090.231 E(IMPR)=231.457 E(VDW )=1771.526 E(ELEC)=-30715.098 | | E(HARM)=2741.456 E(CDIH)=21.702 E(NCS )=0.000 E(NOE )=42.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.954 E(kin)=190.457 temperature=6.841 | | Etotal =207.610 grad(E)=0.839 E(BOND)=150.440 E(ANGL)=111.134 | | E(DIHE)=2.943 E(IMPR)=5.245 E(VDW )=130.545 E(ELEC)=205.919 | | E(HARM)=81.802 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=3.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7829.221 E(kin)=10703.043 temperature=384.441 | | Etotal =-18532.264 grad(E)=32.762 E(BOND)=4007.321 E(ANGL)=2686.458 | | E(DIHE)=1089.748 E(IMPR)=220.563 E(VDW )=1775.211 E(ELEC)=-30919.974 | | E(HARM)=2543.761 E(CDIH)=19.723 E(NCS )=0.000 E(NOE )=44.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1747.427 E(kin)=574.117 temperature=20.622 | | Etotal =1364.021 grad(E)=1.593 E(BOND)=285.041 E(ANGL)=215.369 | | E(DIHE)=3.776 E(IMPR)=13.557 E(VDW )=161.963 E(ELEC)=372.940 | | E(HARM)=761.630 E(CDIH)=5.308 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 | ------------------------------------------------------------------------------- NBONDS: found 901885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6920.645 E(kin)=11063.143 temperature=397.375 | | Etotal =-17983.789 grad(E)=33.482 E(BOND)=4078.966 E(ANGL)=2804.813 | | E(DIHE)=1095.222 E(IMPR)=209.016 E(VDW )=1704.851 E(ELEC)=-30650.224 | | E(HARM)=2712.586 E(CDIH)=17.751 E(NCS )=0.000 E(NOE )=43.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6879.897 E(kin)=11156.023 temperature=400.711 | | Etotal =-18035.920 grad(E)=33.437 E(BOND)=4121.827 E(ANGL)=2783.893 | | E(DIHE)=1094.533 E(IMPR)=210.713 E(VDW )=1828.067 E(ELEC)=-30851.665 | | E(HARM)=2707.721 E(CDIH)=19.619 E(NCS )=0.000 E(NOE )=49.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.536 E(kin)=146.262 temperature=5.254 | | Etotal =143.769 grad(E)=0.620 E(BOND)=112.220 E(ANGL)=98.843 | | E(DIHE)=4.770 E(IMPR)=5.686 E(VDW )=115.724 E(ELEC)=160.088 | | E(HARM)=37.754 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=9.610 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7512.780 E(kin)=10854.036 temperature=389.864 | | Etotal =-18366.816 grad(E)=32.987 E(BOND)=4045.490 E(ANGL)=2718.936 | | E(DIHE)=1091.343 E(IMPR)=217.280 E(VDW )=1792.830 E(ELEC)=-30897.205 | | E(HARM)=2598.415 E(CDIH)=19.688 E(NCS )=0.000 E(NOE )=46.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1495.471 E(kin)=521.986 temperature=18.749 | | Etotal =1141.054 grad(E)=1.386 E(BOND)=247.542 E(ANGL)=190.496 | | E(DIHE)=4.709 E(IMPR)=12.444 E(VDW )=150.243 E(ELEC)=319.848 | | E(HARM)=627.032 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=7.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 901638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6855.439 E(kin)=11516.942 temperature=413.675 | | Etotal =-18372.381 grad(E)=32.426 E(BOND)=3967.410 E(ANGL)=2621.732 | | E(DIHE)=1094.790 E(IMPR)=203.254 E(VDW )=1867.209 E(ELEC)=-30776.139 | | E(HARM)=2585.196 E(CDIH)=17.545 E(NCS )=0.000 E(NOE )=46.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6840.150 E(kin)=11135.138 temperature=399.961 | | Etotal =-17975.288 grad(E)=33.435 E(BOND)=4123.609 E(ANGL)=2772.016 | | E(DIHE)=1094.217 E(IMPR)=204.986 E(VDW )=1760.112 E(ELEC)=-30690.989 | | E(HARM)=2696.599 E(CDIH)=17.032 E(NCS )=0.000 E(NOE )=47.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.914 E(kin)=129.317 temperature=4.645 | | Etotal =128.904 grad(E)=0.550 E(BOND)=117.939 E(ANGL)=89.604 | | E(DIHE)=3.250 E(IMPR)=7.149 E(VDW )=59.626 E(ELEC)=76.492 | | E(HARM)=42.550 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=3.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7344.623 E(kin)=10924.312 temperature=392.389 | | Etotal =-18268.934 grad(E)=33.099 E(BOND)=4065.019 E(ANGL)=2732.206 | | E(DIHE)=1092.062 E(IMPR)=214.206 E(VDW )=1784.650 E(ELEC)=-30845.651 | | E(HARM)=2622.961 E(CDIH)=19.024 E(NCS )=0.000 E(NOE )=46.588 | | 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 200 steps ----------------------- | E(kin)+E(total)=1327.541 E(kin)=472.598 temperature=16.975 | | Etotal =1004.689 grad(E)=1.247 E(BOND)=224.899 E(ANGL)=172.488 | | E(DIHE)=4.563 E(IMPR)=12.540 E(VDW )=134.236 E(ELEC)=293.536 | | E(HARM)=545.103 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=6.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82764 -2.75152 -11.24432 velocity [A/ps] : -0.04464 -0.01212 0.01552 ang. mom. [amu A/ps] : 153964.53221-127430.54327 37656.13956 kin. ener. [Kcal/mol] : 1.32849 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: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3595 atoms have been selected out of 9340 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82764 -2.75152 -11.24432 velocity [A/ps] : -0.02546 0.01174 0.07280 ang. mom. [amu A/ps] :-163261.06443 238948.79285-857200.50547 kin. ener. [Kcal/mol] : 3.39643 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82764 -2.75152 -11.24432 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)=-7010.348 E(kin)=13947.229 temperature=500.968 | | Etotal =-20957.577 grad(E)=31.968 E(BOND)=3967.410 E(ANGL)=2621.732 | | E(DIHE)=1094.790 E(IMPR)=203.254 E(VDW )=1867.209 E(ELEC)=-30776.139 | | E(HARM)=0.000 E(CDIH)=17.545 E(NCS )=0.000 E(NOE )=46.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 901922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-861.957 E(kin)=13648.151 temperature=490.226 | | Etotal =-14510.108 grad(E)=37.936 E(BOND)=5068.839 E(ANGL)=3322.943 | | E(DIHE)=1094.685 E(IMPR)=237.310 E(VDW )=1473.358 E(ELEC)=-29610.817 | | E(HARM)=3835.124 E(CDIH)=21.795 E(NCS )=0.000 E(NOE )=46.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3675.187 E(kin)=12909.162 temperature=463.682 | | Etotal =-16584.349 grad(E)=35.985 E(BOND)=4637.850 E(ANGL)=3110.286 | | E(DIHE)=1093.783 E(IMPR)=205.193 E(VDW )=1769.029 E(ELEC)=-30321.893 | | E(HARM)=2852.336 E(CDIH)=20.431 E(NCS )=0.000 E(NOE )=48.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2069.182 E(kin)=456.905 temperature=16.411 | | Etotal =1928.697 grad(E)=1.636 E(BOND)=309.809 E(ANGL)=213.471 | | E(DIHE)=3.170 E(IMPR)=18.159 E(VDW )=218.279 E(ELEC)=431.999 | | E(HARM)=1292.230 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=2.165 | | 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 903135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-968.027 E(kin)=13809.049 temperature=496.005 | | Etotal =-14777.077 grad(E)=38.603 E(BOND)=5206.136 E(ANGL)=3526.115 | | E(DIHE)=1080.858 E(IMPR)=229.437 E(VDW )=1914.803 E(ELEC)=-30165.715 | | E(HARM)=3359.031 E(CDIH)=21.145 E(NCS )=0.000 E(NOE )=51.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-825.188 E(kin)=13944.248 temperature=500.861 | | Etotal =-14769.436 grad(E)=37.954 E(BOND)=5054.781 E(ANGL)=3439.305 | | E(DIHE)=1092.621 E(IMPR)=239.181 E(VDW )=1627.399 E(ELEC)=-29701.869 | | E(HARM)=3402.554 E(CDIH)=21.733 E(NCS )=0.000 E(NOE )=54.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.488 E(kin)=161.239 temperature=5.791 | | Etotal =195.064 grad(E)=0.610 E(BOND)=106.488 E(ANGL)=115.278 | | E(DIHE)=5.293 E(IMPR)=5.524 E(VDW )=169.472 E(ELEC)=197.856 | | E(HARM)=146.692 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=5.395 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2250.188 E(kin)=13426.705 temperature=482.272 | | Etotal =-15676.892 grad(E)=36.969 E(BOND)=4846.315 E(ANGL)=3274.795 | | E(DIHE)=1093.202 E(IMPR)=222.187 E(VDW )=1698.214 E(ELEC)=-30011.881 | | E(HARM)=3127.445 E(CDIH)=21.082 E(NCS )=0.000 E(NOE )=51.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=2043.732 E(kin)=620.670 temperature=22.294 | | Etotal =1643.909 grad(E)=1.579 E(BOND)=311.639 E(ANGL)=237.682 | | E(DIHE)=4.401 E(IMPR)=21.655 E(VDW )=207.841 E(ELEC)=457.157 | | E(HARM)=959.882 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=5.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 903526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-901.393 E(kin)=13921.006 temperature=500.026 | | Etotal =-14822.399 grad(E)=37.701 E(BOND)=5020.272 E(ANGL)=3412.194 | | E(DIHE)=1102.199 E(IMPR)=235.877 E(VDW )=1709.627 E(ELEC)=-29685.418 | | E(HARM)=3298.412 E(CDIH)=27.851 E(NCS )=0.000 E(NOE )=56.588 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1012.739 E(kin)=13908.287 temperature=499.569 | | Etotal =-14921.025 grad(E)=37.748 E(BOND)=4998.423 E(ANGL)=3409.960 | | E(DIHE)=1092.344 E(IMPR)=227.341 E(VDW )=1826.580 E(ELEC)=-29914.280 | | E(HARM)=3365.588 E(CDIH)=20.080 E(NCS )=0.000 E(NOE )=52.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.536 E(kin)=128.282 temperature=4.608 | | Etotal =145.366 grad(E)=0.549 E(BOND)=80.066 E(ANGL)=106.823 | | E(DIHE)=4.108 E(IMPR)=6.220 E(VDW )=96.802 E(ELEC)=126.940 | | E(HARM)=25.779 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=5.301 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1837.705 E(kin)=13587.232 temperature=488.038 | | Etotal =-15424.937 grad(E)=37.229 E(BOND)=4897.018 E(ANGL)=3319.850 | | E(DIHE)=1092.916 E(IMPR)=223.905 E(VDW )=1741.003 E(ELEC)=-29979.348 | | E(HARM)=3206.826 E(CDIH)=20.748 E(NCS )=0.000 E(NOE )=52.145 | | 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 150 steps ----------------------- | E(kin)+E(total)=1768.003 E(kin)=560.218 temperature=20.122 | | Etotal =1391.270 grad(E)=1.378 E(BOND)=268.373 E(ANGL)=213.367 | | E(DIHE)=4.324 E(IMPR)=18.205 E(VDW )=188.637 E(ELEC)=383.167 | | E(HARM)=791.879 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=5.235 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 902523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1131.318 E(kin)=14222.499 temperature=510.856 | | Etotal =-15353.817 grad(E)=36.852 E(BOND)=4822.297 E(ANGL)=3251.647 | | E(DIHE)=1109.863 E(IMPR)=245.851 E(VDW )=1759.749 E(ELEC)=-29854.722 | | E(HARM)=3232.579 E(CDIH)=21.026 E(NCS )=0.000 E(NOE )=57.893 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1047.887 E(kin)=13966.627 temperature=501.665 | | Etotal =-15014.514 grad(E)=37.687 E(BOND)=4983.996 E(ANGL)=3426.592 | | E(DIHE)=1108.379 E(IMPR)=235.065 E(VDW )=1692.516 E(ELEC)=-29837.347 | | E(HARM)=3299.194 E(CDIH)=22.358 E(NCS )=0.000 E(NOE )=54.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.926 E(kin)=111.054 temperature=3.989 | | Etotal =120.942 grad(E)=0.476 E(BOND)=100.213 E(ANGL)=101.844 | | E(DIHE)=3.993 E(IMPR)=6.953 E(VDW )=35.668 E(ELEC)=115.031 | | E(HARM)=49.659 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=4.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1640.250 E(kin)=13682.081 temperature=491.444 | | Etotal =-15322.331 grad(E)=37.344 E(BOND)=4918.762 E(ANGL)=3346.536 | | E(DIHE)=1096.782 E(IMPR)=226.695 E(VDW )=1728.881 E(ELEC)=-29943.847 | | E(HARM)=3229.918 E(CDIH)=21.150 E(NCS )=0.000 E(NOE )=52.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1569.256 E(kin)=515.223 temperature=18.506 | | Etotal =1219.412 grad(E)=1.233 E(BOND)=240.722 E(ANGL)=197.164 | | E(DIHE)=7.928 E(IMPR)=16.852 E(VDW )=165.671 E(ELEC)=342.347 | | E(HARM)=687.401 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=5.108 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : 0.02831 -0.01521 -0.02103 ang. mom. [amu A/ps] : 542726.75316 819873.97571 34939.22894 kin. ener. [Kcal/mol] : 0.82320 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: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9340 SELRPN: 0 atoms have been selected out of 9340 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : -0.04621 0.00855 -0.01762 ang. mom. [amu A/ps] : 1358.66586-390519.24193 -12297.39339 kin. ener. [Kcal/mol] : 1.40581 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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 22212 exclusions, 7197 interactions(1-4) and 15015 GB exclusions NBONDS: found 901759 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)=-2341.498 E(kin)=14025.172 temperature=503.768 | | Etotal =-16366.671 grad(E)=36.367 E(BOND)=4822.297 E(ANGL)=3251.647 | | E(DIHE)=3329.588 E(IMPR)=245.851 E(VDW )=1759.749 E(ELEC)=-29854.722 | | E(HARM)=0.000 E(CDIH)=21.026 E(NCS )=0.000 E(NOE )=57.893 | | 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 902183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 904415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 905545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2190.521 E(kin)=14052.422 temperature=504.747 | | Etotal =-16242.944 grad(E)=36.332 E(BOND)=4664.005 E(ANGL)=3596.215 | | E(DIHE)=2797.578 E(IMPR)=280.436 E(VDW )=1346.434 E(ELEC)=-29032.191 | | E(HARM)=0.000 E(CDIH)=25.819 E(NCS )=0.000 E(NOE )=78.759 | | 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)=-2189.662 E(kin)=13900.648 temperature=499.295 | | Etotal =-16090.310 grad(E)=36.651 E(BOND)=4788.417 E(ANGL)=3554.428 | | E(DIHE)=2998.150 E(IMPR)=273.818 E(VDW )=1741.837 E(ELEC)=-29535.298 | | E(HARM)=0.000 E(CDIH)=25.440 E(NCS )=0.000 E(NOE )=62.899 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.710 E(kin)=143.283 temperature=5.147 | | Etotal =174.888 grad(E)=0.314 E(BOND)=114.711 E(ANGL)=111.939 | | E(DIHE)=148.862 E(IMPR)=11.608 E(VDW )=183.851 E(ELEC)=295.265 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=11.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 906643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 908127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 910098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 911813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 913587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2244.763 E(kin)=13823.390 temperature=496.520 | | Etotal =-16068.153 grad(E)=37.184 E(BOND)=4764.411 E(ANGL)=3736.433 | | E(DIHE)=2738.256 E(IMPR)=295.947 E(VDW )=1127.158 E(ELEC)=-28841.492 | | E(HARM)=0.000 E(CDIH)=23.169 E(NCS )=0.000 E(NOE )=87.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2301.909 E(kin)=13928.621 temperature=500.300 | | Etotal =-16230.530 grad(E)=36.575 E(BOND)=4718.499 E(ANGL)=3679.528 | | E(DIHE)=2730.798 E(IMPR)=294.596 E(VDW )=1103.322 E(ELEC)=-28865.283 | | E(HARM)=0.000 E(CDIH)=27.103 E(NCS )=0.000 E(NOE )=80.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.344 E(kin)=130.504 temperature=4.688 | | Etotal =131.035 grad(E)=0.492 E(BOND)=102.153 E(ANGL)=97.755 | | E(DIHE)=17.572 E(IMPR)=10.738 E(VDW )=75.236 E(ELEC)=123.712 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=6.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2245.785 E(kin)=13914.635 temperature=499.797 | | Etotal =-16160.420 grad(E)=36.613 E(BOND)=4753.458 E(ANGL)=3616.978 | | E(DIHE)=2864.474 E(IMPR)=284.207 E(VDW )=1422.580 E(ELEC)=-29200.290 | | E(HARM)=0.000 E(CDIH)=26.271 E(NCS )=0.000 E(NOE )=71.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.784 E(kin)=137.754 temperature=4.948 | | Etotal =169.686 grad(E)=0.414 E(BOND)=114.101 E(ANGL)=122.294 | | E(DIHE)=170.598 E(IMPR)=15.263 E(VDW )=348.792 E(ELEC)=404.318 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=12.941 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 915922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2765.363 E(kin)=13933.751 temperature=500.484 | | Etotal =-16699.114 grad(E)=36.913 E(BOND)=4558.027 E(ANGL)=3747.387 | | E(DIHE)=2710.019 E(IMPR)=330.645 E(VDW )=1184.175 E(ELEC)=-29314.824 | | E(HARM)=0.000 E(CDIH)=16.431 E(NCS )=0.000 E(NOE )=69.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2551.748 E(kin)=13989.035 temperature=502.470 | | Etotal =-16540.783 grad(E)=36.392 E(BOND)=4683.613 E(ANGL)=3696.630 | | E(DIHE)=2729.813 E(IMPR)=311.184 E(VDW )=1217.148 E(ELEC)=-29285.806 | | E(HARM)=0.000 E(CDIH)=28.005 E(NCS )=0.000 E(NOE )=78.630 | | 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)=151.434 E(kin)=128.150 temperature=4.603 | | Etotal =188.052 grad(E)=0.577 E(BOND)=102.255 E(ANGL)=101.842 | | E(DIHE)=18.558 E(IMPR)=7.517 E(VDW )=43.908 E(ELEC)=142.737 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=7.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2347.773 E(kin)=13939.435 temperature=500.688 | | Etotal =-16287.208 grad(E)=36.539 E(BOND)=4730.176 E(ANGL)=3643.528 | | E(DIHE)=2819.587 E(IMPR)=293.199 E(VDW )=1354.102 E(ELEC)=-29228.796 | | E(HARM)=0.000 E(CDIH)=26.849 E(NCS )=0.000 E(NOE )=74.145 | | 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 150 steps ----------------------- | E(kin)+E(total)=192.164 E(kin)=139.123 temperature=4.997 | | Etotal =251.264 grad(E)=0.486 E(BOND)=115.103 E(ANGL)=121.810 | | E(DIHE)=153.450 E(IMPR)=18.327 E(VDW )=301.869 E(ELEC)=342.635 | | E(HARM)=0.000 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=11.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 928307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3214.744 E(kin)=13902.298 temperature=499.354 | | Etotal =-17117.042 grad(E)=36.211 E(BOND)=4588.189 E(ANGL)=3645.610 | | E(DIHE)=2676.478 E(IMPR)=325.440 E(VDW )=1221.230 E(ELEC)=-29700.583 | | E(HARM)=0.000 E(CDIH)=32.069 E(NCS )=0.000 E(NOE )=94.526 | | 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)=-2988.844 E(kin)=13974.184 temperature=501.936 | | Etotal =-16963.028 grad(E)=36.038 E(BOND)=4607.223 E(ANGL)=3653.958 | | E(DIHE)=2678.394 E(IMPR)=327.263 E(VDW )=1238.534 E(ELEC)=-29580.543 | | E(HARM)=0.000 E(CDIH)=31.777 E(NCS )=0.000 E(NOE )=80.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.577 E(kin)=114.748 temperature=4.122 | | Etotal =181.734 grad(E)=0.500 E(BOND)=85.323 E(ANGL)=94.250 | | E(DIHE)=9.068 E(IMPR)=5.818 E(VDW )=37.142 E(ELEC)=110.614 | | E(HARM)=0.000 E(CDIH)=6.708 E(NCS )=0.000 E(NOE )=8.485 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2508.041 E(kin)=13948.122 temperature=501.000 | | Etotal =-16456.163 grad(E)=36.414 E(BOND)=4699.438 E(ANGL)=3646.136 | | E(DIHE)=2784.289 E(IMPR)=301.715 E(VDW )=1325.210 E(ELEC)=-29316.732 | | E(HARM)=0.000 E(CDIH)=28.081 E(NCS )=0.000 E(NOE )=75.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=330.076 E(kin)=134.293 temperature=4.824 | | Etotal =375.825 grad(E)=0.535 E(BOND)=120.794 E(ANGL)=115.626 | | E(DIHE)=146.351 E(IMPR)=21.861 E(VDW )=266.820 E(ELEC)=338.092 | | E(HARM)=0.000 E(CDIH)=6.489 E(NCS )=0.000 E(NOE )=11.354 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 942403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3592.257 E(kin)=14011.442 temperature=503.275 | | Etotal =-17603.698 grad(E)=35.481 E(BOND)=4543.900 E(ANGL)=3567.023 | | E(DIHE)=2632.633 E(IMPR)=315.622 E(VDW )=1416.487 E(ELEC)=-30178.764 | | E(HARM)=0.000 E(CDIH)=29.271 E(NCS )=0.000 E(NOE )=70.129 | | 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)=-3404.255 E(kin)=13965.160 temperature=501.612 | | Etotal =-17369.415 grad(E)=35.802 E(BOND)=4567.178 E(ANGL)=3647.930 | | E(DIHE)=2664.984 E(IMPR)=325.979 E(VDW )=1285.164 E(ELEC)=-29965.085 | | E(HARM)=0.000 E(CDIH)=25.430 E(NCS )=0.000 E(NOE )=79.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.778 E(kin)=84.288 temperature=3.028 | | Etotal =159.446 grad(E)=0.382 E(BOND)=73.937 E(ANGL)=69.142 | | E(DIHE)=11.131 E(IMPR)=6.909 E(VDW )=58.400 E(ELEC)=137.832 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=10.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-2687.283 E(kin)=13951.530 temperature=501.123 | | Etotal =-16638.813 grad(E)=36.292 E(BOND)=4672.986 E(ANGL)=3646.495 | | E(DIHE)=2760.428 E(IMPR)=306.568 E(VDW )=1317.201 E(ELEC)=-29446.403 | | E(HARM)=0.000 E(CDIH)=27.551 E(NCS )=0.000 E(NOE )=76.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=468.129 E(kin)=126.075 temperature=4.528 | | Etotal =501.523 grad(E)=0.564 E(BOND)=124.760 E(ANGL)=107.945 | | E(DIHE)=139.417 E(IMPR)=22.047 E(VDW )=240.610 E(ELEC)=403.116 | | E(HARM)=0.000 E(CDIH)=6.337 E(NCS )=0.000 E(NOE )=11.313 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 953832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3864.195 E(kin)=13873.922 temperature=498.335 | | Etotal =-17738.118 grad(E)=35.420 E(BOND)=4564.343 E(ANGL)=3637.608 | | E(DIHE)=2647.333 E(IMPR)=348.644 E(VDW )=1352.607 E(ELEC)=-30388.435 | | E(HARM)=0.000 E(CDIH)=23.936 E(NCS )=0.000 E(NOE )=75.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3780.716 E(kin)=13951.855 temperature=501.134 | | Etotal =-17732.572 grad(E)=35.545 E(BOND)=4520.410 E(ANGL)=3598.996 | | E(DIHE)=2642.578 E(IMPR)=337.027 E(VDW )=1353.233 E(ELEC)=-30291.913 | | E(HARM)=0.000 E(CDIH)=25.365 E(NCS )=0.000 E(NOE )=81.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.188 E(kin)=69.693 temperature=2.503 | | Etotal =102.287 grad(E)=0.240 E(BOND)=66.213 E(ANGL)=57.291 | | E(DIHE)=13.219 E(IMPR)=12.414 E(VDW )=32.182 E(ELEC)=96.694 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=6.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-2869.522 E(kin)=13951.584 temperature=501.125 | | Etotal =-16821.106 grad(E)=36.167 E(BOND)=4647.556 E(ANGL)=3638.578 | | E(DIHE)=2740.786 E(IMPR)=311.644 E(VDW )=1323.206 E(ELEC)=-29587.321 | | E(HARM)=0.000 E(CDIH)=27.187 E(NCS )=0.000 E(NOE )=77.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=591.847 E(kin)=118.555 temperature=4.258 | | Etotal =614.412 grad(E)=0.594 E(BOND)=130.134 E(ANGL)=102.813 | | E(DIHE)=134.743 E(IMPR)=23.656 E(VDW )=220.448 E(ELEC)=486.073 | | E(HARM)=0.000 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=10.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 970258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-4046.844 E(kin)=13996.579 temperature=502.741 | | Etotal =-18043.423 grad(E)=35.064 E(BOND)=4425.724 E(ANGL)=3585.266 | | E(DIHE)=2610.831 E(IMPR)=355.154 E(VDW )=1370.027 E(ELEC)=-30521.150 | | E(HARM)=0.000 E(CDIH)=23.446 E(NCS )=0.000 E(NOE )=107.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3919.393 E(kin)=13943.859 temperature=500.847 | | Etotal =-17863.252 grad(E)=35.438 E(BOND)=4505.611 E(ANGL)=3638.787 | | E(DIHE)=2630.861 E(IMPR)=349.092 E(VDW )=1375.638 E(ELEC)=-30468.460 | | E(HARM)=0.000 E(CDIH)=25.211 E(NCS )=0.000 E(NOE )=80.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.179 E(kin)=58.350 temperature=2.096 | | Etotal =101.058 grad(E)=0.269 E(BOND)=54.371 E(ANGL)=43.274 | | E(DIHE)=11.864 E(IMPR)=11.781 E(VDW )=53.252 E(ELEC)=96.706 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=17.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-3019.504 E(kin)=13950.480 temperature=501.085 | | Etotal =-16969.984 grad(E)=36.063 E(BOND)=4627.279 E(ANGL)=3638.608 | | E(DIHE)=2725.083 E(IMPR)=316.994 E(VDW )=1330.697 E(ELEC)=-29713.198 | | E(HARM)=0.000 E(CDIH)=26.904 E(NCS )=0.000 E(NOE )=77.650 | | 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 350 steps ----------------------- | E(kin)+E(total)=660.283 E(kin)=111.987 temperature=4.022 | | Etotal =676.772 grad(E)=0.615 E(BOND)=131.928 E(ANGL)=96.582 | | E(DIHE)=130.620 E(IMPR)=25.908 E(VDW )=205.904 E(ELEC)=546.736 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=12.096 | | 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 985945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-4127.463 E(kin)=13888.871 temperature=498.872 | | Etotal =-18016.334 grad(E)=35.308 E(BOND)=4541.990 E(ANGL)=3608.954 | | E(DIHE)=2592.360 E(IMPR)=332.835 E(VDW )=1364.686 E(ELEC)=-30561.596 | | E(HARM)=0.000 E(CDIH)=24.694 E(NCS )=0.000 E(NOE )=79.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4137.868 E(kin)=13929.243 temperature=500.322 | | Etotal =-18067.111 grad(E)=35.343 E(BOND)=4481.252 E(ANGL)=3602.912 | | E(DIHE)=2613.957 E(IMPR)=352.509 E(VDW )=1353.854 E(ELEC)=-30584.218 | | E(HARM)=0.000 E(CDIH)=25.688 E(NCS )=0.000 E(NOE )=86.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.650 E(kin)=67.311 temperature=2.418 | | Etotal =82.827 grad(E)=0.166 E(BOND)=53.953 E(ANGL)=49.790 | | E(DIHE)=12.147 E(IMPR)=8.423 E(VDW )=27.519 E(ELEC)=66.686 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=6.611 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-3159.299 E(kin)=13947.826 temperature=500.990 | | Etotal =-17107.125 grad(E)=35.973 E(BOND)=4609.025 E(ANGL)=3634.146 | | E(DIHE)=2711.192 E(IMPR)=321.433 E(VDW )=1333.591 E(ELEC)=-29822.076 | | E(HARM)=0.000 E(CDIH)=26.752 E(NCS )=0.000 E(NOE )=78.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=720.288 E(kin)=107.653 temperature=3.867 | | Etotal =730.259 grad(E)=0.625 E(BOND)=133.886 E(ANGL)=92.797 | | E(DIHE)=127.664 E(IMPR)=27.095 E(VDW )=193.003 E(ELEC)=587.445 | | E(HARM)=0.000 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=11.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1000627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-4159.819 E(kin)=13868.213 temperature=498.130 | | Etotal =-18028.032 grad(E)=35.382 E(BOND)=4504.348 E(ANGL)=3614.974 | | E(DIHE)=2603.194 E(IMPR)=342.457 E(VDW )=1232.772 E(ELEC)=-30439.147 | | E(HARM)=0.000 E(CDIH)=31.758 E(NCS )=0.000 E(NOE )=81.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4128.026 E(kin)=13924.189 temperature=500.141 | | Etotal =-18052.216 grad(E)=35.339 E(BOND)=4477.966 E(ANGL)=3632.809 | | E(DIHE)=2600.181 E(IMPR)=338.115 E(VDW )=1371.908 E(ELEC)=-30584.677 | | E(HARM)=0.000 E(CDIH)=27.556 E(NCS )=0.000 E(NOE )=83.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.552 E(kin)=50.427 temperature=1.811 | | Etotal =53.466 grad(E)=0.204 E(BOND)=44.691 E(ANGL)=39.037 | | E(DIHE)=9.808 E(IMPR)=8.719 E(VDW )=67.782 E(ELEC)=86.491 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=5.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-3266.936 E(kin)=13945.200 temperature=500.895 | | Etotal =-17212.135 grad(E)=35.903 E(BOND)=4594.463 E(ANGL)=3633.998 | | E(DIHE)=2698.857 E(IMPR)=323.287 E(VDW )=1337.849 E(ELEC)=-29906.809 | | E(HARM)=0.000 E(CDIH)=26.841 E(NCS )=0.000 E(NOE )=79.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=744.232 E(kin)=103.146 temperature=3.705 | | Etotal =750.040 grad(E)=0.626 E(BOND)=133.612 E(ANGL)=88.453 | | E(DIHE)=125.359 E(IMPR)=26.239 E(VDW )=183.757 E(ELEC)=604.167 | | E(HARM)=0.000 E(CDIH)=5.837 E(NCS )=0.000 E(NOE )=11.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1011763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-4371.884 E(kin)=13899.244 temperature=499.245 | | Etotal =-18271.128 grad(E)=35.131 E(BOND)=4484.436 E(ANGL)=3596.186 | | E(DIHE)=2602.505 E(IMPR)=341.970 E(VDW )=1187.616 E(ELEC)=-30601.421 | | E(HARM)=0.000 E(CDIH)=27.950 E(NCS )=0.000 E(NOE )=89.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4219.781 E(kin)=13946.867 temperature=500.955 | | Etotal =-18166.647 grad(E)=35.259 E(BOND)=4449.757 E(ANGL)=3624.317 | | E(DIHE)=2612.601 E(IMPR)=334.267 E(VDW )=1239.800 E(ELEC)=-30528.791 | | E(HARM)=0.000 E(CDIH)=25.305 E(NCS )=0.000 E(NOE )=76.098 | | 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)=120.673 E(kin)=68.183 temperature=2.449 | | Etotal =141.071 grad(E)=0.153 E(BOND)=50.949 E(ANGL)=50.713 | | E(DIHE)=8.256 E(IMPR)=5.008 E(VDW )=25.876 E(ELEC)=83.695 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=8.537 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-3362.220 E(kin)=13945.366 temperature=500.901 | | Etotal =-17307.586 grad(E)=35.838 E(BOND)=4579.992 E(ANGL)=3633.029 | | E(DIHE)=2690.232 E(IMPR)=324.385 E(VDW )=1328.044 E(ELEC)=-29969.007 | | E(HARM)=0.000 E(CDIH)=26.688 E(NCS )=0.000 E(NOE )=79.051 | | 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 500 steps ----------------------- | E(kin)+E(total)=762.667 E(kin)=100.202 temperature=3.599 | | Etotal =768.305 grad(E)=0.626 E(BOND)=134.949 E(ANGL)=85.482 | | E(DIHE)=121.737 E(IMPR)=25.159 E(VDW )=176.981 E(ELEC)=603.352 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=11.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1023138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-4392.407 E(kin)=13916.144 temperature=499.852 | | Etotal =-18308.551 grad(E)=34.993 E(BOND)=4446.478 E(ANGL)=3543.960 | | E(DIHE)=2563.673 E(IMPR)=350.681 E(VDW )=1161.056 E(ELEC)=-30482.999 | | E(HARM)=0.000 E(CDIH)=36.066 E(NCS )=0.000 E(NOE )=72.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4375.153 E(kin)=13922.679 temperature=500.086 | | Etotal =-18297.832 grad(E)=35.169 E(BOND)=4433.444 E(ANGL)=3555.596 | | E(DIHE)=2591.987 E(IMPR)=342.355 E(VDW )=1161.222 E(ELEC)=-30487.723 | | E(HARM)=0.000 E(CDIH)=23.756 E(NCS )=0.000 E(NOE )=81.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.501 E(kin)=59.214 temperature=2.127 | | Etotal =72.296 grad(E)=0.183 E(BOND)=54.944 E(ANGL)=32.668 | | E(DIHE)=10.541 E(IMPR)=2.794 E(VDW )=20.954 E(ELEC)=62.714 | | E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=9.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3454.305 E(kin)=13943.304 temperature=500.827 | | Etotal =-17397.609 grad(E)=35.777 E(BOND)=4566.670 E(ANGL)=3625.990 | | E(DIHE)=2681.300 E(IMPR)=326.019 E(VDW )=1312.878 E(ELEC)=-30016.163 | | E(HARM)=0.000 E(CDIH)=26.421 E(NCS )=0.000 E(NOE )=79.276 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=783.438 E(kin)=97.411 temperature=3.499 | | Etotal =786.222 grad(E)=0.630 E(BOND)=136.400 E(ANGL)=85.061 | | E(DIHE)=119.501 E(IMPR)=24.553 E(VDW )=175.541 E(ELEC)=594.587 | | E(HARM)=0.000 E(CDIH)=5.919 E(NCS )=0.000 E(NOE )=11.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1031956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-4630.880 E(kin)=13980.499 temperature=502.163 | | Etotal =-18611.379 grad(E)=34.982 E(BOND)=4482.141 E(ANGL)=3527.498 | | E(DIHE)=2561.109 E(IMPR)=333.530 E(VDW )=1072.920 E(ELEC)=-30674.181 | | E(HARM)=0.000 E(CDIH)=30.262 E(NCS )=0.000 E(NOE )=55.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4494.951 E(kin)=13951.969 temperature=501.138 | | Etotal =-18446.920 grad(E)=35.095 E(BOND)=4420.979 E(ANGL)=3557.179 | | E(DIHE)=2533.249 E(IMPR)=349.583 E(VDW )=1120.798 E(ELEC)=-30528.791 | | E(HARM)=0.000 E(CDIH)=28.155 E(NCS )=0.000 E(NOE )=71.928 | | 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 50 steps ----------------------- | E(kin)+E(total)=88.235 E(kin)=54.220 temperature=1.948 | | Etotal =107.856 grad(E)=0.237 E(BOND)=58.721 E(ANGL)=40.911 | | E(DIHE)=13.934 E(IMPR)=12.056 E(VDW )=28.559 E(ELEC)=63.866 | | E(HARM)=0.000 E(CDIH)=7.302 E(NCS )=0.000 E(NOE )=10.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3541.025 E(kin)=13944.026 temperature=500.853 | | Etotal =-17485.051 grad(E)=35.721 E(BOND)=4554.529 E(ANGL)=3620.256 | | E(DIHE)=2668.963 E(IMPR)=327.982 E(VDW )=1296.871 E(ELEC)=-30058.882 | | E(HARM)=0.000 E(CDIH)=26.566 E(NCS )=0.000 E(NOE )=78.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=803.742 E(kin)=94.599 temperature=3.398 | | Etotal =807.286 grad(E)=0.635 E(BOND)=137.707 E(ANGL)=84.461 | | E(DIHE)=121.577 E(IMPR)=24.640 E(VDW )=176.446 E(ELEC)=586.930 | | E(HARM)=0.000 E(CDIH)=6.065 E(NCS )=0.000 E(NOE )=11.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1041660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1047250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-4731.584 E(kin)=13878.711 temperature=498.507 | | Etotal =-18610.296 grad(E)=35.026 E(BOND)=4461.347 E(ANGL)=3543.723 | | E(DIHE)=2564.821 E(IMPR)=340.805 E(VDW )=1207.097 E(ELEC)=-30826.379 | | E(HARM)=0.000 E(CDIH)=23.166 E(NCS )=0.000 E(NOE )=75.125 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4724.112 E(kin)=13929.354 temperature=500.326 | | Etotal =-18653.466 grad(E)=34.969 E(BOND)=4402.192 E(ANGL)=3542.822 | | E(DIHE)=2553.677 E(IMPR)=327.801 E(VDW )=1136.792 E(ELEC)=-30709.584 | | E(HARM)=0.000 E(CDIH)=23.741 E(NCS )=0.000 E(NOE )=69.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.341 E(kin)=61.594 temperature=2.212 | | Etotal =58.900 grad(E)=0.199 E(BOND)=65.969 E(ANGL)=42.398 | | E(DIHE)=19.254 E(IMPR)=10.406 E(VDW )=37.687 E(ELEC)=54.587 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=7.766 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3632.032 E(kin)=13942.897 temperature=500.813 | | Etotal =-17574.929 grad(E)=35.663 E(BOND)=4542.811 E(ANGL)=3614.299 | | E(DIHE)=2660.095 E(IMPR)=327.968 E(VDW )=1284.558 E(ELEC)=-30108.936 | | E(HARM)=0.000 E(CDIH)=26.349 E(NCS )=0.000 E(NOE )=77.928 | | 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 650 steps ----------------------- | E(kin)+E(total)=834.126 E(kin)=92.562 temperature=3.325 | | Etotal =835.932 grad(E)=0.645 E(BOND)=139.596 E(ANGL)=84.551 | | E(DIHE)=120.898 E(IMPR)=23.849 E(VDW )=175.120 E(ELEC)=590.154 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=11.354 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1050194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-4532.498 E(kin)=13957.175 temperature=501.325 | | Etotal =-18489.672 grad(E)=34.939 E(BOND)=4368.982 E(ANGL)=3536.810 | | E(DIHE)=2572.925 E(IMPR)=341.296 E(VDW )=1104.176 E(ELEC)=-30531.284 | | E(HARM)=0.000 E(CDIH)=37.893 E(NCS )=0.000 E(NOE )=79.530 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4626.170 E(kin)=13897.376 temperature=499.178 | | Etotal =-18523.546 grad(E)=35.049 E(BOND)=4405.176 E(ANGL)=3572.007 | | E(DIHE)=2547.939 E(IMPR)=346.211 E(VDW )=1177.845 E(ELEC)=-30670.636 | | E(HARM)=0.000 E(CDIH)=26.355 E(NCS )=0.000 E(NOE )=71.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.915 E(kin)=43.772 temperature=1.572 | | Etotal =73.575 grad(E)=0.153 E(BOND)=61.492 E(ANGL)=41.075 | | E(DIHE)=10.815 E(IMPR)=11.937 E(VDW )=63.905 E(ELEC)=103.220 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=8.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3703.042 E(kin)=13939.646 temperature=500.696 | | Etotal =-17642.688 grad(E)=35.619 E(BOND)=4532.980 E(ANGL)=3611.278 | | E(DIHE)=2652.084 E(IMPR)=329.271 E(VDW )=1276.935 E(ELEC)=-30149.058 | | E(HARM)=0.000 E(CDIH)=26.349 E(NCS )=0.000 E(NOE )=77.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=843.733 E(kin)=90.719 temperature=3.259 | | Etotal =841.987 grad(E)=0.642 E(BOND)=140.078 E(ANGL)=82.930 | | E(DIHE)=120.062 E(IMPR)=23.673 E(VDW )=171.824 E(ELEC)=587.445 | | E(HARM)=0.000 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=11.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1056327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1059534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1060899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1062317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-4719.971 E(kin)=13831.951 temperature=496.828 | | Etotal =-18551.922 grad(E)=35.192 E(BOND)=4429.843 E(ANGL)=3561.641 | | E(DIHE)=2531.219 E(IMPR)=320.035 E(VDW )=1032.736 E(ELEC)=-30527.342 | | E(HARM)=0.000 E(CDIH)=23.862 E(NCS )=0.000 E(NOE )=76.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4606.164 E(kin)=13942.030 temperature=500.781 | | Etotal =-18548.194 grad(E)=35.050 E(BOND)=4396.676 E(ANGL)=3570.821 | | E(DIHE)=2563.639 E(IMPR)=320.998 E(VDW )=1045.335 E(ELEC)=-30550.227 | | E(HARM)=0.000 E(CDIH)=28.752 E(NCS )=0.000 E(NOE )=75.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.349 E(kin)=77.162 temperature=2.772 | | Etotal =142.016 grad(E)=0.176 E(BOND)=59.742 E(ANGL)=44.569 | | E(DIHE)=15.396 E(IMPR)=8.560 E(VDW )=52.981 E(ELEC)=51.178 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=5.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3763.250 E(kin)=13939.805 temperature=500.702 | | Etotal =-17703.055 grad(E)=35.581 E(BOND)=4523.893 E(ANGL)=3608.581 | | E(DIHE)=2646.187 E(IMPR)=328.720 E(VDW )=1261.495 E(ELEC)=-30175.802 | | E(HARM)=0.000 E(CDIH)=26.509 E(NCS )=0.000 E(NOE )=77.362 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=846.280 E(kin)=89.881 temperature=3.228 | | Etotal =845.010 grad(E)=0.638 E(BOND)=140.384 E(ANGL)=81.567 | | E(DIHE)=118.137 E(IMPR)=23.069 E(VDW )=176.295 E(ELEC)=576.432 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=10.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1064032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-4536.990 E(kin)=13932.717 temperature=500.447 | | Etotal =-18469.707 grad(E)=34.867 E(BOND)=4396.080 E(ANGL)=3663.366 | | E(DIHE)=2523.246 E(IMPR)=325.123 E(VDW )=962.016 E(ELEC)=-30424.411 | | E(HARM)=0.000 E(CDIH)=25.174 E(NCS )=0.000 E(NOE )=59.698 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4628.200 E(kin)=13898.276 temperature=499.210 | | Etotal =-18526.476 grad(E)=35.021 E(BOND)=4381.987 E(ANGL)=3563.457 | | E(DIHE)=2533.599 E(IMPR)=315.386 E(VDW )=1024.520 E(ELEC)=-30439.819 | | E(HARM)=0.000 E(CDIH)=27.854 E(NCS )=0.000 E(NOE )=66.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.804 E(kin)=44.397 temperature=1.595 | | Etotal =79.316 grad(E)=0.225 E(BOND)=57.948 E(ANGL)=68.101 | | E(DIHE)=12.483 E(IMPR)=3.894 E(VDW )=19.948 E(ELEC)=44.457 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=6.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3817.309 E(kin)=13937.209 temperature=500.608 | | Etotal =-17754.519 grad(E)=35.546 E(BOND)=4515.024 E(ANGL)=3605.761 | | E(DIHE)=2639.150 E(IMPR)=327.886 E(VDW )=1246.684 E(ELEC)=-30192.303 | | E(HARM)=0.000 E(CDIH)=26.593 E(NCS )=0.000 E(NOE )=76.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=845.874 E(kin)=88.306 temperature=3.172 | | Etotal =842.339 grad(E)=0.635 E(BOND)=140.946 E(ANGL)=81.526 | | E(DIHE)=117.629 E(IMPR)=22.589 E(VDW )=180.147 E(ELEC)=561.885 | | E(HARM)=0.000 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=11.074 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1070965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-4552.510 E(kin)=13946.255 temperature=500.933 | | Etotal =-18498.765 grad(E)=34.754 E(BOND)=4358.443 E(ANGL)=3598.833 | | E(DIHE)=2551.942 E(IMPR)=346.404 E(VDW )=1049.779 E(ELEC)=-30518.929 | | E(HARM)=0.000 E(CDIH)=33.512 E(NCS )=0.000 E(NOE )=81.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4493.699 E(kin)=13921.476 temperature=500.043 | | Etotal =-18415.175 grad(E)=35.148 E(BOND)=4409.926 E(ANGL)=3586.096 | | E(DIHE)=2531.044 E(IMPR)=336.322 E(VDW )=1059.960 E(ELEC)=-30431.577 | | E(HARM)=0.000 E(CDIH)=27.139 E(NCS )=0.000 E(NOE )=65.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.844 E(kin)=69.606 temperature=2.500 | | Etotal =83.314 grad(E)=0.187 E(BOND)=51.812 E(ANGL)=45.811 | | E(DIHE)=8.783 E(IMPR)=7.246 E(VDW )=60.693 E(ELEC)=83.878 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=12.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3857.097 E(kin)=13936.284 temperature=500.575 | | Etotal =-17793.381 grad(E)=35.523 E(BOND)=4508.841 E(ANGL)=3604.604 | | E(DIHE)=2632.791 E(IMPR)=328.383 E(VDW )=1235.701 E(ELEC)=-30206.378 | | E(HARM)=0.000 E(CDIH)=26.625 E(NCS )=0.000 E(NOE )=76.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=836.011 E(kin)=87.395 temperature=3.139 | | Etotal =832.088 grad(E)=0.625 E(BOND)=139.522 E(ANGL)=80.003 | | E(DIHE)=116.937 E(IMPR)=22.075 E(VDW )=180.806 E(ELEC)=548.386 | | E(HARM)=0.000 E(CDIH)=6.081 E(NCS )=0.000 E(NOE )=11.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1074809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-4575.274 E(kin)=14078.149 temperature=505.671 | | Etotal =-18653.423 grad(E)=34.929 E(BOND)=4348.049 E(ANGL)=3549.954 | | E(DIHE)=2504.733 E(IMPR)=331.281 E(VDW )=1056.730 E(ELEC)=-30528.196 | | E(HARM)=0.000 E(CDIH)=19.064 E(NCS )=0.000 E(NOE )=64.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4540.128 E(kin)=13928.242 temperature=500.286 | | Etotal =-18468.370 grad(E)=35.165 E(BOND)=4403.961 E(ANGL)=3571.711 | | E(DIHE)=2525.776 E(IMPR)=329.707 E(VDW )=1042.624 E(ELEC)=-30446.487 | | E(HARM)=0.000 E(CDIH)=24.224 E(NCS )=0.000 E(NOE )=80.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.990 E(kin)=79.444 temperature=2.854 | | Etotal =87.860 grad(E)=0.294 E(BOND)=50.826 E(ANGL)=55.418 | | E(DIHE)=18.054 E(IMPR)=6.686 E(VDW )=42.087 E(ELEC)=68.547 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=9.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3895.043 E(kin)=13935.837 temperature=500.559 | | Etotal =-17830.880 grad(E)=35.503 E(BOND)=4503.015 E(ANGL)=3602.777 | | E(DIHE)=2626.846 E(IMPR)=328.456 E(VDW )=1224.974 E(ELEC)=-30219.718 | | E(HARM)=0.000 E(CDIH)=26.492 E(NCS )=0.000 E(NOE )=76.278 | | E(COUP)=0.000 E(CARB)=0.000 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)=827.438 E(kin)=86.992 temperature=3.125 | | Etotal =823.553 grad(E)=0.617 E(BOND)=138.223 E(ANGL)=79.198 | | E(DIHE)=116.334 E(IMPR)=21.513 E(VDW )=181.464 E(ELEC)=536.009 | | E(HARM)=0.000 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=11.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1079660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-4567.607 E(kin)=13999.400 temperature=502.842 | | Etotal =-18567.007 grad(E)=35.165 E(BOND)=4303.698 E(ANGL)=3641.037 | | E(DIHE)=2497.400 E(IMPR)=342.818 E(VDW )=990.741 E(ELEC)=-30442.494 | | E(HARM)=0.000 E(CDIH)=25.766 E(NCS )=0.000 E(NOE )=74.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4599.424 E(kin)=13919.160 temperature=499.960 | | Etotal =-18518.584 grad(E)=35.093 E(BOND)=4397.316 E(ANGL)=3588.925 | | E(DIHE)=2502.458 E(IMPR)=337.043 E(VDW )=984.902 E(ELEC)=-30415.870 | | E(HARM)=0.000 E(CDIH)=22.326 E(NCS )=0.000 E(NOE )=64.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.203 E(kin)=68.281 temperature=2.453 | | Etotal =77.366 grad(E)=0.275 E(BOND)=43.444 E(ANGL)=63.668 | | E(DIHE)=6.323 E(IMPR)=8.658 E(VDW )=32.416 E(ELEC)=54.119 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=6.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3932.116 E(kin)=13934.959 temperature=500.528 | | Etotal =-17867.075 grad(E)=35.481 E(BOND)=4497.452 E(ANGL)=3602.048 | | E(DIHE)=2620.299 E(IMPR)=328.908 E(VDW )=1212.339 E(ELEC)=-30230.041 | | E(HARM)=0.000 E(CDIH)=26.273 E(NCS )=0.000 E(NOE )=75.648 | | 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 950 steps ----------------------- | E(kin)+E(total)=820.636 E(kin)=86.189 temperature=3.096 | | Etotal =816.357 grad(E)=0.610 E(BOND)=136.955 E(ANGL)=78.518 | | E(DIHE)=116.597 E(IMPR)=21.120 E(VDW )=184.729 E(ELEC)=523.696 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=11.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1084035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-4446.546 E(kin)=13806.027 temperature=495.896 | | Etotal =-18252.572 grad(E)=35.325 E(BOND)=4381.190 E(ANGL)=3677.165 | | E(DIHE)=2500.746 E(IMPR)=353.787 E(VDW )=1082.370 E(ELEC)=-30332.937 | | E(HARM)=0.000 E(CDIH)=20.649 E(NCS )=0.000 E(NOE )=64.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4560.912 E(kin)=13900.722 temperature=499.298 | | Etotal =-18461.634 grad(E)=35.080 E(BOND)=4394.902 E(ANGL)=3592.718 | | E(DIHE)=2500.046 E(IMPR)=342.882 E(VDW )=1040.239 E(ELEC)=-30429.823 | | E(HARM)=0.000 E(CDIH)=22.946 E(NCS )=0.000 E(NOE )=74.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.949 E(kin)=57.312 temperature=2.059 | | Etotal =81.126 grad(E)=0.165 E(BOND)=50.181 E(ANGL)=44.635 | | E(DIHE)=15.604 E(IMPR)=8.524 E(VDW )=24.347 E(ELEC)=28.650 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=8.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3963.556 E(kin)=13933.247 temperature=500.466 | | Etotal =-17896.803 grad(E)=35.461 E(BOND)=4492.324 E(ANGL)=3601.581 | | E(DIHE)=2614.287 E(IMPR)=329.607 E(VDW )=1203.734 E(ELEC)=-30240.030 | | E(HARM)=0.000 E(CDIH)=26.106 E(NCS )=0.000 E(NOE )=75.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=811.566 E(kin)=85.306 temperature=3.064 | | Etotal =806.373 grad(E)=0.603 E(BOND)=135.809 E(ANGL)=77.205 | | E(DIHE)=116.680 E(IMPR)=20.897 E(VDW )=183.998 E(ELEC)=512.329 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=11.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1086338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-4572.689 E(kin)=13883.119 temperature=498.665 | | Etotal =-18455.808 grad(E)=35.167 E(BOND)=4328.718 E(ANGL)=3629.016 | | E(DIHE)=2549.413 E(IMPR)=371.267 E(VDW )=964.866 E(ELEC)=-30393.827 | | E(HARM)=0.000 E(CDIH)=25.972 E(NCS )=0.000 E(NOE )=68.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4473.162 E(kin)=13938.117 temperature=500.641 | | Etotal =-18411.279 grad(E)=35.127 E(BOND)=4411.870 E(ANGL)=3603.907 | | E(DIHE)=2519.156 E(IMPR)=350.739 E(VDW )=1046.275 E(ELEC)=-30432.756 | | E(HARM)=0.000 E(CDIH)=22.333 E(NCS )=0.000 E(NOE )=67.198 | | 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)=60.265 E(kin)=68.193 temperature=2.449 | | Etotal =92.075 grad(E)=0.211 E(BOND)=56.833 E(ANGL)=56.313 | | E(DIHE)=15.896 E(IMPR)=8.967 E(VDW )=41.712 E(ELEC)=35.630 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=5.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3987.823 E(kin)=13933.479 temperature=500.474 | | Etotal =-17921.302 grad(E)=35.445 E(BOND)=4488.493 E(ANGL)=3601.692 | | E(DIHE)=2609.757 E(IMPR)=330.613 E(VDW )=1196.236 E(ELEC)=-30249.208 | | E(HARM)=0.000 E(CDIH)=25.927 E(NCS )=0.000 E(NOE )=75.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=799.516 E(kin)=84.576 temperature=3.038 | | Etotal =794.784 grad(E)=0.594 E(BOND)=134.213 E(ANGL)=76.341 | | E(DIHE)=115.708 E(IMPR)=20.975 E(VDW )=182.894 E(ELEC)=501.724 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=11.271 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1087719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-4733.509 E(kin)=13941.616 temperature=500.767 | | Etotal =-18675.125 grad(E)=35.108 E(BOND)=4457.882 E(ANGL)=3523.279 | | E(DIHE)=2511.047 E(IMPR)=361.528 E(VDW )=932.242 E(ELEC)=-30560.968 | | E(HARM)=0.000 E(CDIH)=19.985 E(NCS )=0.000 E(NOE )=79.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4599.344 E(kin)=13941.542 temperature=500.764 | | Etotal =-18540.886 grad(E)=35.046 E(BOND)=4398.399 E(ANGL)=3599.845 | | E(DIHE)=2519.136 E(IMPR)=365.927 E(VDW )=963.025 E(ELEC)=-30482.926 | | E(HARM)=0.000 E(CDIH)=23.361 E(NCS )=0.000 E(NOE )=72.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.589 E(kin)=63.612 temperature=2.285 | | Etotal =96.252 grad(E)=0.151 E(BOND)=63.993 E(ANGL)=39.905 | | E(DIHE)=15.336 E(IMPR)=7.692 E(VDW )=30.682 E(ELEC)=58.055 | | E(HARM)=0.000 E(CDIH)=4.829 E(NCS )=0.000 E(NOE )=3.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-4015.619 E(kin)=13933.846 temperature=500.488 | | Etotal =-17949.465 grad(E)=35.427 E(BOND)=4484.398 E(ANGL)=3601.608 | | E(DIHE)=2605.637 E(IMPR)=332.218 E(VDW )=1185.635 E(ELEC)=-30259.831 | | E(HARM)=0.000 E(CDIH)=25.810 E(NCS )=0.000 E(NOE )=75.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=791.554 E(kin)=83.754 temperature=3.008 | | Etotal =787.430 grad(E)=0.587 E(BOND)=133.164 E(ANGL)=75.071 | | E(DIHE)=114.659 E(IMPR)=21.835 E(VDW )=185.290 E(ELEC)=492.756 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=11.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1087570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-4522.083 E(kin)=13872.177 temperature=498.272 | | Etotal =-18394.260 grad(E)=35.247 E(BOND)=4434.048 E(ANGL)=3508.854 | | E(DIHE)=2543.991 E(IMPR)=350.595 E(VDW )=1059.838 E(ELEC)=-30387.846 | | E(HARM)=0.000 E(CDIH)=24.338 E(NCS )=0.000 E(NOE )=71.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4659.848 E(kin)=13893.127 temperature=499.025 | | Etotal =-18552.976 grad(E)=35.005 E(BOND)=4395.475 E(ANGL)=3570.114 | | E(DIHE)=2509.187 E(IMPR)=347.699 E(VDW )=963.737 E(ELEC)=-30440.468 | | E(HARM)=0.000 E(CDIH)=27.143 E(NCS )=0.000 E(NOE )=74.138 | | 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)=80.268 E(kin)=61.435 temperature=2.207 | | Etotal =104.437 grad(E)=0.173 E(BOND)=56.124 E(ANGL)=45.635 | | E(DIHE)=11.366 E(IMPR)=12.185 E(VDW )=34.998 E(ELEC)=42.215 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=7.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-4043.629 E(kin)=13932.075 temperature=500.424 | | Etotal =-17975.704 grad(E)=35.409 E(BOND)=4480.532 E(ANGL)=3600.239 | | E(DIHE)=2601.444 E(IMPR)=332.891 E(VDW )=1175.987 E(ELEC)=-30267.685 | | E(HARM)=0.000 E(CDIH)=25.868 E(NCS )=0.000 E(NOE )=75.020 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=785.402 E(kin)=83.323 temperature=2.993 | | Etotal =780.198 grad(E)=0.582 E(BOND)=132.014 E(ANGL)=74.313 | | E(DIHE)=113.876 E(IMPR)=21.736 E(VDW )=186.924 E(ELEC)=483.411 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=10.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1086522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-4741.597 E(kin)=13816.650 temperature=496.278 | | Etotal =-18558.247 grad(E)=34.920 E(BOND)=4325.573 E(ANGL)=3548.442 | | E(DIHE)=2491.280 E(IMPR)=333.272 E(VDW )=955.742 E(ELEC)=-30314.817 | | E(HARM)=0.000 E(CDIH)=35.423 E(NCS )=0.000 E(NOE )=66.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4587.891 E(kin)=13943.939 temperature=500.850 | | Etotal =-18531.830 grad(E)=35.039 E(BOND)=4383.704 E(ANGL)=3578.072 | | E(DIHE)=2493.809 E(IMPR)=352.190 E(VDW )=911.284 E(ELEC)=-30351.664 | | E(HARM)=0.000 E(CDIH)=27.654 E(NCS )=0.000 E(NOE )=73.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.830 E(kin)=72.308 temperature=2.597 | | Etotal =114.982 grad(E)=0.246 E(BOND)=48.533 E(ANGL)=56.138 | | E(DIHE)=20.546 E(IMPR)=9.664 E(VDW )=84.592 E(ELEC)=68.555 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=5.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-4066.307 E(kin)=13932.570 temperature=500.442 | | Etotal =-17998.876 grad(E)=35.393 E(BOND)=4476.497 E(ANGL)=3599.315 | | E(DIHE)=2596.959 E(IMPR)=333.695 E(VDW )=1164.958 E(ELEC)=-30271.184 | | E(HARM)=0.000 E(CDIH)=25.942 E(NCS )=0.000 E(NOE )=74.941 | | 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 1200 steps ----------------------- | E(kin)+E(total)=776.717 E(kin)=82.927 temperature=2.979 | | Etotal =772.170 grad(E)=0.577 E(BOND)=131.049 E(ANGL)=73.778 | | E(DIHE)=113.611 E(IMPR)=21.715 E(VDW )=191.261 E(ELEC)=473.737 | | E(HARM)=0.000 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=10.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1086193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-4508.711 E(kin)=13958.664 temperature=501.379 | | Etotal =-18467.375 grad(E)=34.978 E(BOND)=4423.729 E(ANGL)=3596.963 | | E(DIHE)=2481.974 E(IMPR)=318.130 E(VDW )=924.971 E(ELEC)=-30301.863 | | E(HARM)=0.000 E(CDIH)=25.687 E(NCS )=0.000 E(NOE )=63.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4552.079 E(kin)=13895.632 temperature=499.115 | | Etotal =-18447.711 grad(E)=35.082 E(BOND)=4397.427 E(ANGL)=3630.252 | | E(DIHE)=2488.708 E(IMPR)=340.663 E(VDW )=875.880 E(ELEC)=-30270.997 | | E(HARM)=0.000 E(CDIH)=25.889 E(NCS )=0.000 E(NOE )=64.468 | | 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 50 steps ----------------------- | E(kin)+E(total)=64.402 E(kin)=65.153 temperature=2.340 | | Etotal =68.383 grad(E)=0.224 E(BOND)=56.147 E(ANGL)=58.553 | | E(DIHE)=10.235 E(IMPR)=11.985 E(VDW )=56.498 E(ELEC)=51.333 | | E(HARM)=0.000 E(CDIH)=5.791 E(NCS )=0.000 E(NOE )=5.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-4085.738 E(kin)=13931.092 temperature=500.389 | | Etotal =-18016.830 grad(E)=35.381 E(BOND)=4473.334 E(ANGL)=3600.553 | | E(DIHE)=2592.629 E(IMPR)=333.974 E(VDW )=1153.395 E(ELEC)=-30271.177 | | E(HARM)=0.000 E(CDIH)=25.940 E(NCS )=0.000 E(NOE )=74.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=767.062 E(kin)=82.608 temperature=2.967 | | Etotal =761.787 grad(E)=0.570 E(BOND)=129.820 E(ANGL)=73.480 | | E(DIHE)=113.338 E(IMPR)=21.454 E(VDW )=196.098 E(ELEC)=464.279 | | E(HARM)=0.000 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=10.778 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1085132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-4468.491 E(kin)=14068.835 temperature=505.336 | | Etotal =-18537.326 grad(E)=34.992 E(BOND)=4372.192 E(ANGL)=3559.862 | | E(DIHE)=2528.262 E(IMPR)=342.516 E(VDW )=734.849 E(ELEC)=-30170.666 | | E(HARM)=0.000 E(CDIH)=19.756 E(NCS )=0.000 E(NOE )=75.905 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4498.881 E(kin)=13918.810 temperature=499.947 | | Etotal =-18417.692 grad(E)=35.146 E(BOND)=4412.202 E(ANGL)=3620.359 | | E(DIHE)=2515.700 E(IMPR)=331.104 E(VDW )=849.918 E(ELEC)=-30242.682 | | E(HARM)=0.000 E(CDIH)=23.193 E(NCS )=0.000 E(NOE )=72.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.982 E(kin)=48.581 temperature=1.745 | | Etotal =47.241 grad(E)=0.131 E(BOND)=47.858 E(ANGL)=37.384 | | E(DIHE)=10.235 E(IMPR)=6.733 E(VDW )=90.111 E(ELEC)=89.553 | | E(HARM)=0.000 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=5.862 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-4101.628 E(kin)=13930.620 temperature=500.372 | | Etotal =-18032.247 grad(E)=35.372 E(BOND)=4470.983 E(ANGL)=3601.314 | | E(DIHE)=2589.670 E(IMPR)=333.864 E(VDW )=1141.723 E(ELEC)=-30270.081 | | E(HARM)=0.000 E(CDIH)=25.835 E(NCS )=0.000 E(NOE )=74.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=756.357 E(kin)=81.596 temperature=2.931 | | Etotal =751.018 grad(E)=0.561 E(BOND)=128.184 E(ANGL)=72.525 | | E(DIHE)=112.135 E(IMPR)=21.086 E(VDW )=201.727 E(ELEC)=455.634 | | E(HARM)=0.000 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=10.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1084159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-4498.020 E(kin)=13828.799 temperature=496.714 | | Etotal =-18326.818 grad(E)=35.003 E(BOND)=4386.724 E(ANGL)=3635.553 | | E(DIHE)=2530.258 E(IMPR)=314.350 E(VDW )=882.272 E(ELEC)=-30170.440 | | E(HARM)=0.000 E(CDIH)=31.868 E(NCS )=0.000 E(NOE )=62.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4544.930 E(kin)=13917.485 temperature=499.900 | | Etotal =-18462.415 grad(E)=35.044 E(BOND)=4401.529 E(ANGL)=3587.625 | | E(DIHE)=2516.019 E(IMPR)=336.444 E(VDW )=813.538 E(ELEC)=-30209.486 | | E(HARM)=0.000 E(CDIH)=26.272 E(NCS )=0.000 E(NOE )=65.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.951 E(kin)=59.721 temperature=2.145 | | Etotal =62.462 grad(E)=0.142 E(BOND)=60.989 E(ANGL)=43.031 | | E(DIHE)=13.502 E(IMPR)=9.602 E(VDW )=82.584 E(ELEC)=77.122 | | E(HARM)=0.000 E(CDIH)=6.259 E(NCS )=0.000 E(NOE )=5.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-4118.046 E(kin)=13930.133 temperature=500.354 | | Etotal =-18048.180 grad(E)=35.360 E(BOND)=4468.411 E(ANGL)=3600.807 | | E(DIHE)=2586.942 E(IMPR)=333.959 E(VDW )=1129.568 E(ELEC)=-30267.837 | | E(HARM)=0.000 E(CDIH)=25.851 E(NCS )=0.000 E(NOE )=74.118 | | 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 1350 steps ----------------------- | E(kin)+E(total)=746.944 E(kin)=80.929 temperature=2.907 | | Etotal =741.541 grad(E)=0.555 E(BOND)=127.014 E(ANGL)=71.697 | | E(DIHE)=110.945 E(IMPR)=20.780 E(VDW )=208.039 E(ELEC)=447.510 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=10.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1084333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-4498.425 E(kin)=13842.930 temperature=497.222 | | Etotal =-18341.355 grad(E)=35.053 E(BOND)=4450.183 E(ANGL)=3570.573 | | E(DIHE)=2507.726 E(IMPR)=339.920 E(VDW )=900.336 E(ELEC)=-30182.618 | | E(HARM)=0.000 E(CDIH)=23.160 E(NCS )=0.000 E(NOE )=49.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4472.446 E(kin)=13921.201 temperature=500.033 | | Etotal =-18393.647 grad(E)=35.089 E(BOND)=4404.724 E(ANGL)=3610.963 | | E(DIHE)=2513.240 E(IMPR)=329.566 E(VDW )=814.772 E(ELEC)=-30169.517 | | E(HARM)=0.000 E(CDIH)=25.744 E(NCS )=0.000 E(NOE )=76.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.119 E(kin)=66.629 temperature=2.393 | | Etotal =79.058 grad(E)=0.244 E(BOND)=61.710 E(ANGL)=42.283 | | E(DIHE)=11.270 E(IMPR)=7.762 E(VDW )=47.999 E(ELEC)=31.053 | | E(HARM)=0.000 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=10.960 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-4130.703 E(kin)=13929.814 temperature=500.343 | | Etotal =-18060.518 grad(E)=35.350 E(BOND)=4466.136 E(ANGL)=3601.170 | | E(DIHE)=2584.310 E(IMPR)=333.802 E(VDW )=1118.325 E(ELEC)=-30264.325 | | E(HARM)=0.000 E(CDIH)=25.847 E(NCS )=0.000 E(NOE )=74.216 | | 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 1400 steps ----------------------- | E(kin)+E(total)=736.481 E(kin)=80.480 temperature=2.891 | | Etotal =731.148 grad(E)=0.549 E(BOND)=125.825 E(ANGL)=70.882 | | E(DIHE)=109.822 E(IMPR)=20.474 E(VDW )=212.673 E(ELEC)=439.863 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=10.645 | | 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 1084272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-4374.326 E(kin)=13850.676 temperature=497.500 | | Etotal =-18225.002 grad(E)=35.348 E(BOND)=4558.833 E(ANGL)=3638.227 | | E(DIHE)=2499.725 E(IMPR)=341.434 E(VDW )=906.477 E(ELEC)=-30292.677 | | E(HARM)=0.000 E(CDIH)=31.681 E(NCS )=0.000 E(NOE )=91.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4404.093 E(kin)=13905.885 temperature=499.483 | | Etotal =-18309.978 grad(E)=35.164 E(BOND)=4413.443 E(ANGL)=3602.961 | | E(DIHE)=2503.827 E(IMPR)=336.581 E(VDW )=892.576 E(ELEC)=-30151.518 | | E(HARM)=0.000 E(CDIH)=25.437 E(NCS )=0.000 E(NOE )=66.714 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.376 E(kin)=80.135 temperature=2.878 | | Etotal =84.473 grad(E)=0.210 E(BOND)=51.686 E(ANGL)=44.740 | | E(DIHE)=8.631 E(IMPR)=8.572 E(VDW )=28.816 E(ELEC)=61.981 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=12.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-4140.131 E(kin)=13928.989 temperature=500.313 | | Etotal =-18069.120 grad(E)=35.344 E(BOND)=4464.319 E(ANGL)=3601.232 | | E(DIHE)=2581.535 E(IMPR)=333.898 E(VDW )=1110.541 E(ELEC)=-30260.435 | | E(HARM)=0.000 E(CDIH)=25.833 E(NCS )=0.000 E(NOE )=73.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=725.449 E(kin)=80.586 temperature=2.895 | | Etotal =720.043 grad(E)=0.542 E(BOND)=124.381 E(ANGL)=70.143 | | E(DIHE)=108.918 E(IMPR)=20.187 E(VDW )=213.062 E(ELEC)=432.856 | | E(HARM)=0.000 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=10.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1084450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-4362.137 E(kin)=13910.901 temperature=499.663 | | Etotal =-18273.038 grad(E)=35.210 E(BOND)=4432.525 E(ANGL)=3643.150 | | E(DIHE)=2507.997 E(IMPR)=350.804 E(VDW )=866.091 E(ELEC)=-30179.800 | | E(HARM)=0.000 E(CDIH)=36.136 E(NCS )=0.000 E(NOE )=70.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4360.740 E(kin)=13919.557 temperature=499.974 | | Etotal =-18280.297 grad(E)=35.203 E(BOND)=4428.575 E(ANGL)=3622.711 | | E(DIHE)=2505.592 E(IMPR)=355.471 E(VDW )=908.405 E(ELEC)=-30196.328 | | E(HARM)=0.000 E(CDIH)=31.301 E(NCS )=0.000 E(NOE )=63.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.613 E(kin)=45.897 temperature=1.649 | | Etotal =51.106 grad(E)=0.128 E(BOND)=39.704 E(ANGL)=51.545 | | E(DIHE)=8.507 E(IMPR)=6.488 E(VDW )=22.612 E(ELEC)=35.937 | | E(HARM)=0.000 E(CDIH)=7.965 E(NCS )=0.000 E(NOE )=13.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-4147.484 E(kin)=13928.675 temperature=500.302 | | Etotal =-18076.159 grad(E)=35.339 E(BOND)=4463.128 E(ANGL)=3601.948 | | E(DIHE)=2579.004 E(IMPR)=334.617 E(VDW )=1103.803 E(ELEC)=-30258.298 | | E(HARM)=0.000 E(CDIH)=26.015 E(NCS )=0.000 E(NOE )=73.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=714.375 E(kin)=79.692 temperature=2.862 | | Etotal =709.016 grad(E)=0.534 E(BOND)=122.673 E(ANGL)=69.710 | | E(DIHE)=107.963 E(IMPR)=20.257 E(VDW )=212.640 E(ELEC)=425.787 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=11.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1084416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-4220.056 E(kin)=13862.829 temperature=497.937 | | Etotal =-18082.885 grad(E)=35.561 E(BOND)=4540.760 E(ANGL)=3597.246 | | E(DIHE)=2492.713 E(IMPR)=340.823 E(VDW )=836.240 E(ELEC)=-29990.602 | | E(HARM)=0.000 E(CDIH)=25.989 E(NCS )=0.000 E(NOE )=73.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4273.460 E(kin)=13904.677 temperature=499.440 | | Etotal =-18178.136 grad(E)=35.258 E(BOND)=4425.056 E(ANGL)=3645.411 | | E(DIHE)=2490.459 E(IMPR)=342.280 E(VDW )=802.476 E(ELEC)=-29988.196 | | E(HARM)=0.000 E(CDIH)=31.013 E(NCS )=0.000 E(NOE )=73.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.135 E(kin)=62.546 temperature=2.247 | | Etotal =71.530 grad(E)=0.202 E(BOND)=48.065 E(ANGL)=49.389 | | E(DIHE)=7.283 E(IMPR)=12.770 E(VDW )=55.724 E(ELEC)=55.824 | | E(HARM)=0.000 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=5.484 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-4151.548 E(kin)=13927.901 temperature=500.274 | | Etotal =-18079.449 grad(E)=35.336 E(BOND)=4461.900 E(ANGL)=3603.350 | | E(DIHE)=2576.147 E(IMPR)=334.865 E(VDW )=1094.083 E(ELEC)=-30249.585 | | E(HARM)=0.000 E(CDIH)=26.176 E(NCS )=0.000 E(NOE )=73.617 | | 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 1550 steps ----------------------- | E(kin)+E(total)=703.164 E(kin)=79.310 temperature=2.849 | | Etotal =697.837 grad(E)=0.527 E(BOND)=121.174 E(ANGL)=69.573 | | E(DIHE)=107.361 E(IMPR)=20.105 E(VDW )=216.083 E(ELEC)=421.692 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=10.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1084585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-4308.474 E(kin)=13863.678 temperature=497.967 | | Etotal =-18172.152 grad(E)=35.284 E(BOND)=4450.062 E(ANGL)=3708.873 | | E(DIHE)=2480.346 E(IMPR)=330.000 E(VDW )=913.580 E(ELEC)=-30137.010 | | E(HARM)=0.000 E(CDIH)=14.882 E(NCS )=0.000 E(NOE )=67.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4304.527 E(kin)=13928.613 temperature=500.300 | | Etotal =-18233.140 grad(E)=35.209 E(BOND)=4420.334 E(ANGL)=3648.229 | | E(DIHE)=2491.354 E(IMPR)=346.112 E(VDW )=780.112 E(ELEC)=-30011.613 | | E(HARM)=0.000 E(CDIH)=22.947 E(NCS )=0.000 E(NOE )=69.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.437 E(kin)=65.500 temperature=2.353 | | Etotal =80.334 grad(E)=0.250 E(BOND)=50.710 E(ANGL)=49.467 | | E(DIHE)=10.353 E(IMPR)=7.340 E(VDW )=59.354 E(ELEC)=59.555 | | E(HARM)=0.000 E(CDIH)=6.646 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-4156.329 E(kin)=13927.923 temperature=500.275 | | Etotal =-18084.252 grad(E)=35.332 E(BOND)=4460.601 E(ANGL)=3604.752 | | E(DIHE)=2573.497 E(IMPR)=335.216 E(VDW )=1084.271 E(ELEC)=-30242.149 | | E(HARM)=0.000 E(CDIH)=26.075 E(NCS )=0.000 E(NOE )=73.484 | | 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 1600 steps ----------------------- | E(kin)+E(total)=692.676 E(kin)=78.915 temperature=2.835 | | Etotal =687.514 grad(E)=0.521 E(BOND)=119.820 E(ANGL)=69.474 | | E(DIHE)=106.711 E(IMPR)=19.927 E(VDW )=219.834 E(ELEC)=417.244 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=10.863 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1084486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-4334.257 E(kin)=14007.462 temperature=503.132 | | Etotal =-18341.719 grad(E)=35.047 E(BOND)=4399.692 E(ANGL)=3558.761 | | E(DIHE)=2511.745 E(IMPR)=332.439 E(VDW )=760.369 E(ELEC)=-30021.303 | | E(HARM)=0.000 E(CDIH)=31.999 E(NCS )=0.000 E(NOE )=84.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4334.595 E(kin)=13927.345 temperature=500.254 | | Etotal =-18261.941 grad(E)=35.227 E(BOND)=4427.029 E(ANGL)=3635.284 | | E(DIHE)=2499.638 E(IMPR)=335.032 E(VDW )=782.579 E(ELEC)=-30041.145 | | E(HARM)=0.000 E(CDIH)=26.485 E(NCS )=0.000 E(NOE )=73.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.251 E(kin)=62.024 temperature=2.228 | | Etotal =68.570 grad(E)=0.202 E(BOND)=44.713 E(ANGL)=41.077 | | E(DIHE)=11.950 E(IMPR)=5.611 E(VDW )=81.185 E(ELEC)=115.904 | | E(HARM)=0.000 E(CDIH)=6.970 E(NCS )=0.000 E(NOE )=17.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-4161.731 E(kin)=13927.905 temperature=500.274 | | Etotal =-18089.636 grad(E)=35.329 E(BOND)=4459.583 E(ANGL)=3605.677 | | E(DIHE)=2571.259 E(IMPR)=335.210 E(VDW )=1075.129 E(ELEC)=-30236.058 | | E(HARM)=0.000 E(CDIH)=26.088 E(NCS )=0.000 E(NOE )=73.474 | | 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 1650 steps ----------------------- | E(kin)+E(total)=682.818 E(kin)=78.457 temperature=2.818 | | Etotal =677.807 grad(E)=0.515 E(BOND)=118.387 E(ANGL)=68.985 | | E(DIHE)=105.862 E(IMPR)=19.647 E(VDW )=223.018 E(ELEC)=412.809 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=11.114 | | 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 1084157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-4369.406 E(kin)=14028.817 temperature=503.899 | | Etotal =-18398.222 grad(E)=35.149 E(BOND)=4433.004 E(ANGL)=3537.393 | | E(DIHE)=2525.626 E(IMPR)=343.054 E(VDW )=826.078 E(ELEC)=-30153.102 | | E(HARM)=0.000 E(CDIH)=19.791 E(NCS )=0.000 E(NOE )=69.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4359.247 E(kin)=13925.562 temperature=500.190 | | Etotal =-18284.808 grad(E)=35.228 E(BOND)=4429.039 E(ANGL)=3615.394 | | E(DIHE)=2526.689 E(IMPR)=339.723 E(VDW )=830.206 E(ELEC)=-30124.319 | | E(HARM)=0.000 E(CDIH)=26.442 E(NCS )=0.000 E(NOE )=72.018 | | 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)=29.750 E(kin)=49.997 temperature=1.796 | | Etotal =55.941 grad(E)=0.147 E(BOND)=40.473 E(ANGL)=48.648 | | E(DIHE)=9.949 E(IMPR)=7.003 E(VDW )=33.076 E(ELEC)=40.446 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=5.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-4167.540 E(kin)=13927.836 temperature=500.272 | | Etotal =-18095.376 grad(E)=35.326 E(BOND)=4458.685 E(ANGL)=3605.963 | | E(DIHE)=2569.948 E(IMPR)=335.343 E(VDW )=1067.925 E(ELEC)=-30232.771 | | E(HARM)=0.000 E(CDIH)=26.098 E(NCS )=0.000 E(NOE )=73.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=673.549 E(kin)=77.769 temperature=2.793 | | Etotal =668.647 grad(E)=0.508 E(BOND)=116.953 E(ANGL)=68.492 | | E(DIHE)=104.579 E(IMPR)=19.408 E(VDW )=223.649 E(ELEC)=407.190 | | E(HARM)=0.000 E(CDIH)=6.211 E(NCS )=0.000 E(NOE )=10.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1084279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-4467.141 E(kin)=13975.949 temperature=502.000 | | Etotal =-18443.090 grad(E)=34.789 E(BOND)=4352.213 E(ANGL)=3602.716 | | E(DIHE)=2558.821 E(IMPR)=350.135 E(VDW )=743.770 E(ELEC)=-30136.482 | | E(HARM)=0.000 E(CDIH)=27.035 E(NCS )=0.000 E(NOE )=58.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4467.034 E(kin)=13930.044 temperature=500.351 | | Etotal =-18397.078 grad(E)=35.107 E(BOND)=4414.106 E(ANGL)=3602.041 | | E(DIHE)=2549.811 E(IMPR)=347.494 E(VDW )=753.021 E(ELEC)=-30150.172 | | E(HARM)=0.000 E(CDIH)=21.160 E(NCS )=0.000 E(NOE )=65.461 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.894 E(kin)=55.827 temperature=2.005 | | Etotal =56.835 grad(E)=0.183 E(BOND)=46.615 E(ANGL)=50.609 | | E(DIHE)=10.795 E(IMPR)=4.633 E(VDW )=53.655 E(ELEC)=59.843 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=6.165 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-4176.097 E(kin)=13927.900 temperature=500.274 | | Etotal =-18103.996 grad(E)=35.320 E(BOND)=4457.411 E(ANGL)=3605.851 | | E(DIHE)=2569.373 E(IMPR)=335.690 E(VDW )=1058.928 E(ELEC)=-30230.411 | | E(HARM)=0.000 E(CDIH)=25.957 E(NCS )=0.000 E(NOE )=73.204 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=665.755 E(kin)=77.230 temperature=2.774 | | Etotal =661.010 grad(E)=0.503 E(BOND)=115.778 E(ANGL)=68.050 | | E(DIHE)=103.145 E(IMPR)=19.252 E(VDW )=226.769 E(ELEC)=401.694 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=10.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1085102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-4482.402 E(kin)=13937.568 temperature=500.621 | | Etotal =-18419.970 grad(E)=35.018 E(BOND)=4338.213 E(ANGL)=3603.193 | | E(DIHE)=2531.262 E(IMPR)=340.329 E(VDW )=828.367 E(ELEC)=-30144.951 | | E(HARM)=0.000 E(CDIH)=27.336 E(NCS )=0.000 E(NOE )=56.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4460.255 E(kin)=13920.920 temperature=500.023 | | Etotal =-18381.174 grad(E)=35.117 E(BOND)=4410.535 E(ANGL)=3575.968 | | E(DIHE)=2539.572 E(IMPR)=341.336 E(VDW )=767.713 E(ELEC)=-30103.268 | | E(HARM)=0.000 E(CDIH)=25.054 E(NCS )=0.000 E(NOE )=61.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.475 E(kin)=55.027 temperature=1.977 | | Etotal =57.210 grad(E)=0.170 E(BOND)=51.740 E(ANGL)=39.802 | | E(DIHE)=15.566 E(IMPR)=5.716 E(VDW )=29.750 E(ELEC)=47.701 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=7.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-4183.990 E(kin)=13927.706 temperature=500.267 | | Etotal =-18111.696 grad(E)=35.314 E(BOND)=4456.109 E(ANGL)=3605.021 | | E(DIHE)=2568.545 E(IMPR)=335.847 E(VDW )=1050.839 E(ELEC)=-30226.880 | | E(HARM)=0.000 E(CDIH)=25.932 E(NCS )=0.000 E(NOE )=72.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=658.113 E(kin)=76.709 temperature=2.755 | | Etotal =653.424 grad(E)=0.498 E(BOND)=114.743 E(ANGL)=67.604 | | E(DIHE)=101.853 E(IMPR)=19.029 E(VDW )=228.715 E(ELEC)=396.706 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=11.037 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1086020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-4603.605 E(kin)=13901.762 temperature=499.335 | | Etotal =-18505.367 grad(E)=35.003 E(BOND)=4370.805 E(ANGL)=3594.139 | | E(DIHE)=2490.853 E(IMPR)=364.280 E(VDW )=814.082 E(ELEC)=-30231.907 | | E(HARM)=0.000 E(CDIH)=25.480 E(NCS )=0.000 E(NOE )=66.901 | | 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)=-4558.307 E(kin)=13935.308 temperature=500.540 | | Etotal =-18493.615 grad(E)=35.077 E(BOND)=4409.232 E(ANGL)=3603.943 | | E(DIHE)=2503.815 E(IMPR)=338.553 E(VDW )=804.677 E(ELEC)=-30246.784 | | E(HARM)=0.000 E(CDIH)=25.502 E(NCS )=0.000 E(NOE )=67.447 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.639 E(kin)=52.382 temperature=1.882 | | Etotal =71.981 grad(E)=0.145 E(BOND)=53.978 E(ANGL)=31.297 | | E(DIHE)=20.498 E(IMPR)=9.881 E(VDW )=24.104 E(ELEC)=39.760 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=5.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-4194.107 E(kin)=13927.911 temperature=500.274 | | Etotal =-18122.018 grad(E)=35.308 E(BOND)=4454.842 E(ANGL)=3604.992 | | E(DIHE)=2566.796 E(IMPR)=335.920 E(VDW )=1044.186 E(ELEC)=-30227.418 | | E(HARM)=0.000 E(CDIH)=25.920 E(NCS )=0.000 E(NOE )=72.743 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=652.064 E(kin)=76.163 temperature=2.736 | | Etotal =647.610 grad(E)=0.493 E(BOND)=113.783 E(ANGL)=66.882 | | E(DIHE)=101.070 E(IMPR)=18.845 E(VDW )=229.142 E(ELEC)=391.376 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=10.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1087623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-4589.400 E(kin)=13945.812 temperature=500.917 | | Etotal =-18535.212 grad(E)=35.007 E(BOND)=4375.296 E(ANGL)=3540.467 | | E(DIHE)=2505.394 E(IMPR)=314.297 E(VDW )=962.009 E(ELEC)=-30327.544 | | E(HARM)=0.000 E(CDIH)=26.498 E(NCS )=0.000 E(NOE )=68.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4587.776 E(kin)=13919.859 temperature=499.985 | | Etotal =-18507.635 grad(E)=35.103 E(BOND)=4414.179 E(ANGL)=3572.764 | | E(DIHE)=2498.756 E(IMPR)=331.147 E(VDW )=948.539 E(ELEC)=-30372.891 | | E(HARM)=0.000 E(CDIH)=24.104 E(NCS )=0.000 E(NOE )=75.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.421 E(kin)=71.097 temperature=2.554 | | Etotal =73.601 grad(E)=0.180 E(BOND)=50.745 E(ANGL)=43.989 | | E(DIHE)=9.736 E(IMPR)=12.688 E(VDW )=49.528 E(ELEC)=51.861 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=5.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-4204.467 E(kin)=13927.699 temperature=500.267 | | Etotal =-18132.166 grad(E)=35.302 E(BOND)=4453.772 E(ANGL)=3604.144 | | E(DIHE)=2565.005 E(IMPR)=335.795 E(VDW )=1041.669 E(ELEC)=-30231.246 | | E(HARM)=0.000 E(CDIH)=25.873 E(NCS )=0.000 E(NOE )=72.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=646.531 E(kin)=76.045 temperature=2.731 | | Etotal =642.117 grad(E)=0.488 E(BOND)=112.765 E(ANGL)=66.581 | | E(DIHE)=100.337 E(IMPR)=18.725 E(VDW )=226.767 E(ELEC)=386.985 | | E(HARM)=0.000 E(CDIH)=6.153 E(NCS )=0.000 E(NOE )=10.865 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1088886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-4611.506 E(kin)=13911.955 temperature=499.701 | | Etotal =-18523.461 grad(E)=35.216 E(BOND)=4430.575 E(ANGL)=3588.733 | | E(DIHE)=2497.400 E(IMPR)=345.253 E(VDW )=770.975 E(ELEC)=-30237.089 | | E(HARM)=0.000 E(CDIH)=24.532 E(NCS )=0.000 E(NOE )=56.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4568.640 E(kin)=13923.487 temperature=500.115 | | Etotal =-18492.127 grad(E)=35.093 E(BOND)=4406.222 E(ANGL)=3582.222 | | E(DIHE)=2490.026 E(IMPR)=332.162 E(VDW )=904.989 E(ELEC)=-30300.622 | | E(HARM)=0.000 E(CDIH)=26.552 E(NCS )=0.000 E(NOE )=66.322 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.137 E(kin)=60.144 temperature=2.160 | | Etotal =63.648 grad(E)=0.148 E(BOND)=47.200 E(ANGL)=32.717 | | E(DIHE)=6.206 E(IMPR)=9.495 E(VDW )=60.282 E(ELEC)=38.401 | | E(HARM)=0.000 E(CDIH)=6.284 E(NCS )=0.000 E(NOE )=5.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-4213.804 E(kin)=13927.591 temperature=500.263 | | Etotal =-18141.396 grad(E)=35.297 E(BOND)=4452.553 E(ANGL)=3603.582 | | E(DIHE)=2563.083 E(IMPR)=335.702 E(VDW )=1038.164 E(ELEC)=-30233.025 | | E(HARM)=0.000 E(CDIH)=25.890 E(NCS )=0.000 E(NOE )=72.656 | | 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 1950 steps ----------------------- | E(kin)+E(total)=640.797 E(kin)=75.682 temperature=2.718 | | Etotal =636.462 grad(E)=0.484 E(BOND)=111.819 E(ANGL)=66.022 | | E(DIHE)=99.754 E(IMPR)=18.555 E(VDW )=225.088 E(ELEC)=382.198 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=10.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1089488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-4626.002 E(kin)=13947.180 temperature=500.966 | | Etotal =-18573.182 grad(E)=34.898 E(BOND)=4312.653 E(ANGL)=3580.321 | | E(DIHE)=2519.725 E(IMPR)=343.393 E(VDW )=793.258 E(ELEC)=-30218.547 | | E(HARM)=0.000 E(CDIH)=15.924 E(NCS )=0.000 E(NOE )=80.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4612.188 E(kin)=13920.850 temperature=500.021 | | Etotal =-18533.038 grad(E)=35.108 E(BOND)=4394.080 E(ANGL)=3603.630 | | E(DIHE)=2497.084 E(IMPR)=345.120 E(VDW )=841.184 E(ELEC)=-30301.075 | | E(HARM)=0.000 E(CDIH)=21.676 E(NCS )=0.000 E(NOE )=65.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.138 E(kin)=63.571 temperature=2.283 | | Etotal =75.384 grad(E)=0.208 E(BOND)=44.207 E(ANGL)=38.487 | | E(DIHE)=13.661 E(IMPR)=7.853 E(VDW )=37.953 E(ELEC)=57.825 | | E(HARM)=0.000 E(CDIH)=6.586 E(NCS )=0.000 E(NOE )=8.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-4223.764 E(kin)=13927.423 temperature=500.257 | | Etotal =-18151.187 grad(E)=35.292 E(BOND)=4451.091 E(ANGL)=3603.583 | | E(DIHE)=2561.433 E(IMPR)=335.937 E(VDW )=1033.239 E(ELEC)=-30234.726 | | E(HARM)=0.000 E(CDIH)=25.785 E(NCS )=0.000 E(NOE )=72.471 | | 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 2000 steps ----------------------- | E(kin)+E(total)=635.830 E(kin)=75.410 temperature=2.709 | | Etotal =631.536 grad(E)=0.480 E(BOND)=111.010 E(ANGL)=65.474 | | E(DIHE)=99.060 E(IMPR)=18.422 E(VDW )=224.454 E(ELEC)=377.651 | | E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=10.817 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9340 SELRPN: 0 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : 0.04094 -0.01862 -0.01708 ang. mom. [amu A/ps] :-162645.75252 -80952.83466 492212.52622 kin. ener. [Kcal/mol] : 1.29169 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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 22212 exclusions, 7197 interactions(1-4) and 15015 GB exclusions NBONDS: found 1089423 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)=-2949.404 E(kin)=13782.474 temperature=495.050 | | Etotal =-16731.878 grad(E)=34.465 E(BOND)=4242.689 E(ANGL)=3674.416 | | E(DIHE)=4199.541 E(IMPR)=480.751 E(VDW )=793.258 E(ELEC)=-30218.547 | | E(HARM)=0.000 E(CDIH)=15.924 E(NCS )=0.000 E(NOE )=80.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1089478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3003.419 E(kin)=13946.939 temperature=500.958 | | Etotal =-16950.358 grad(E)=34.917 E(BOND)=4375.102 E(ANGL)=3599.388 | | E(DIHE)=3947.473 E(IMPR)=423.707 E(VDW )=818.660 E(ELEC)=-30208.990 | | E(HARM)=0.000 E(CDIH)=22.135 E(NCS )=0.000 E(NOE )=72.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2853.808 E(kin)=13931.592 temperature=500.407 | | Etotal =-16785.400 grad(E)=35.341 E(BOND)=4421.393 E(ANGL)=3670.169 | | E(DIHE)=4020.139 E(IMPR)=427.070 E(VDW )=784.487 E(ELEC)=-30200.440 | | E(HARM)=0.000 E(CDIH)=23.458 E(NCS )=0.000 E(NOE )=68.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.430 E(kin)=115.953 temperature=4.165 | | Etotal =163.048 grad(E)=0.470 E(BOND)=55.374 E(ANGL)=64.470 | | E(DIHE)=63.621 E(IMPR)=14.470 E(VDW )=42.886 E(ELEC)=20.898 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=5.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1091170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2913.846 E(kin)=13883.958 temperature=498.696 | | Etotal =-16797.804 grad(E)=35.349 E(BOND)=4438.398 E(ANGL)=3636.520 | | E(DIHE)=3953.291 E(IMPR)=400.741 E(VDW )=888.413 E(ELEC)=-30214.185 | | E(HARM)=0.000 E(CDIH)=28.458 E(NCS )=0.000 E(NOE )=70.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2894.217 E(kin)=13910.337 temperature=499.643 | | Etotal =-16804.554 grad(E)=35.332 E(BOND)=4416.756 E(ANGL)=3676.278 | | E(DIHE)=3956.930 E(IMPR)=410.354 E(VDW )=880.715 E(ELEC)=-30250.069 | | E(HARM)=0.000 E(CDIH)=23.320 E(NCS )=0.000 E(NOE )=81.161 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.033 E(kin)=72.373 temperature=2.600 | | Etotal =80.673 grad(E)=0.345 E(BOND)=45.207 E(ANGL)=59.041 | | E(DIHE)=12.060 E(IMPR)=9.564 E(VDW )=29.146 E(ELEC)=53.725 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=7.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2874.013 E(kin)=13920.964 temperature=500.025 | | Etotal =-16794.977 grad(E)=35.337 E(BOND)=4419.074 E(ANGL)=3673.224 | | E(DIHE)=3988.534 E(IMPR)=418.712 E(VDW )=832.601 E(ELEC)=-30225.254 | | E(HARM)=0.000 E(CDIH)=23.389 E(NCS )=0.000 E(NOE )=74.743 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=86.080 E(kin)=97.234 temperature=3.493 | | Etotal =128.988 grad(E)=0.412 E(BOND)=50.600 E(ANGL)=61.890 | | E(DIHE)=55.636 E(IMPR)=14.842 E(VDW )=60.492 E(ELEC)=47.721 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=9.417 | | 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 1092940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3059.145 E(kin)=13919.013 temperature=499.955 | | Etotal =-16978.158 grad(E)=35.274 E(BOND)=4346.989 E(ANGL)=3759.809 | | E(DIHE)=3946.238 E(IMPR)=408.521 E(VDW )=858.668 E(ELEC)=-30385.207 | | E(HARM)=0.000 E(CDIH)=30.653 E(NCS )=0.000 E(NOE )=56.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2924.463 E(kin)=13940.613 temperature=500.731 | | Etotal =-16865.076 grad(E)=35.251 E(BOND)=4406.858 E(ANGL)=3711.852 | | E(DIHE)=3932.694 E(IMPR)=406.637 E(VDW )=896.217 E(ELEC)=-30316.373 | | E(HARM)=0.000 E(CDIH)=24.858 E(NCS )=0.000 E(NOE )=72.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.733 E(kin)=58.811 temperature=2.112 | | Etotal =94.095 grad(E)=0.245 E(BOND)=47.603 E(ANGL)=62.695 | | E(DIHE)=17.359 E(IMPR)=13.401 E(VDW )=63.856 E(ELEC)=97.093 | | E(HARM)=0.000 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=7.734 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2890.829 E(kin)=13927.514 temperature=500.260 | | Etotal =-16818.343 grad(E)=35.308 E(BOND)=4415.002 E(ANGL)=3686.100 | | E(DIHE)=3969.921 E(IMPR)=414.687 E(VDW )=853.806 E(ELEC)=-30255.627 | | E(HARM)=0.000 E(CDIH)=23.879 E(NCS )=0.000 E(NOE )=73.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=81.107 E(kin)=86.843 temperature=3.119 | | Etotal =123.025 grad(E)=0.367 E(BOND)=49.954 E(ANGL)=64.772 | | E(DIHE)=53.450 E(IMPR)=15.464 E(VDW )=68.543 E(ELEC)=80.657 | | E(HARM)=0.000 E(CDIH)=5.708 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 | ------------------------------------------------------------------------------- NBONDS: found 1094883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3017.693 E(kin)=13950.158 temperature=501.073 | | Etotal =-16967.851 grad(E)=35.289 E(BOND)=4350.319 E(ANGL)=3667.156 | | E(DIHE)=3959.934 E(IMPR)=385.273 E(VDW )=923.920 E(ELEC)=-30347.960 | | E(HARM)=0.000 E(CDIH)=20.051 E(NCS )=0.000 E(NOE )=73.456 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3039.037 E(kin)=13916.703 temperature=499.872 | | Etotal =-16955.741 grad(E)=35.155 E(BOND)=4381.596 E(ANGL)=3705.147 | | E(DIHE)=3950.499 E(IMPR)=401.223 E(VDW )=873.736 E(ELEC)=-30358.739 | | E(HARM)=0.000 E(CDIH)=26.599 E(NCS )=0.000 E(NOE )=64.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.535 E(kin)=58.881 temperature=2.115 | | Etotal =66.756 grad(E)=0.226 E(BOND)=45.232 E(ANGL)=39.855 | | E(DIHE)=12.356 E(IMPR)=5.597 E(VDW )=36.319 E(ELEC)=32.551 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=5.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2927.881 E(kin)=13924.811 temperature=500.163 | | Etotal =-16852.693 grad(E)=35.270 E(BOND)=4406.651 E(ANGL)=3690.862 | | E(DIHE)=3965.065 E(IMPR)=411.321 E(VDW )=858.789 E(ELEC)=-30281.405 | | E(HARM)=0.000 E(CDIH)=24.559 E(NCS )=0.000 E(NOE )=71.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.788 E(kin)=80.901 temperature=2.906 | | Etotal =126.512 grad(E)=0.344 E(BOND)=50.915 E(ANGL)=60.097 | | E(DIHE)=47.451 E(IMPR)=14.872 E(VDW )=62.672 E(ELEC)=84.484 | | E(HARM)=0.000 E(CDIH)=5.992 E(NCS )=0.000 E(NOE )=9.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : -0.02037 0.00216 0.04263 ang. mom. [amu A/ps] : -3107.90071 135085.92805 151385.96552 kin. ener. [Kcal/mol] : 1.24846 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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)=-3668.484 E(kin)=13122.524 temperature=471.346 | | Etotal =-16791.008 grad(E)=34.873 E(BOND)=4280.318 E(ANGL)=3759.891 | | E(DIHE)=3959.934 E(IMPR)=539.382 E(VDW )=923.920 E(ELEC)=-30347.960 | | E(HARM)=0.000 E(CDIH)=20.051 E(NCS )=0.000 E(NOE )=73.456 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1094945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4324.664 E(kin)=13206.739 temperature=474.371 | | Etotal =-17531.403 grad(E)=34.502 E(BOND)=4256.341 E(ANGL)=3495.194 | | E(DIHE)=3933.479 E(IMPR)=468.172 E(VDW )=832.206 E(ELEC)=-30617.265 | | E(HARM)=0.000 E(CDIH)=34.446 E(NCS )=0.000 E(NOE )=66.022 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4013.624 E(kin)=13306.195 temperature=477.943 | | Etotal =-17319.819 grad(E)=34.604 E(BOND)=4222.201 E(ANGL)=3572.340 | | E(DIHE)=3951.356 E(IMPR)=486.629 E(VDW )=856.810 E(ELEC)=-30492.827 | | E(HARM)=0.000 E(CDIH)=23.782 E(NCS )=0.000 E(NOE )=59.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=230.446 E(kin)=89.773 temperature=3.225 | | Etotal =231.335 grad(E)=0.241 E(BOND)=83.403 E(ANGL)=83.076 | | E(DIHE)=20.111 E(IMPR)=26.875 E(VDW )=33.533 E(ELEC)=55.212 | | E(HARM)=0.000 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=8.963 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1094770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4397.005 E(kin)=13166.482 temperature=472.925 | | Etotal =-17563.487 grad(E)=34.594 E(BOND)=4316.292 E(ANGL)=3464.581 | | E(DIHE)=3924.077 E(IMPR)=441.696 E(VDW )=958.508 E(ELEC)=-30764.845 | | E(HARM)=0.000 E(CDIH)=16.876 E(NCS )=0.000 E(NOE )=79.329 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4403.388 E(kin)=13232.603 temperature=475.300 | | Etotal =-17635.991 grad(E)=34.367 E(BOND)=4177.330 E(ANGL)=3509.727 | | E(DIHE)=3931.910 E(IMPR)=459.561 E(VDW )=852.596 E(ELEC)=-30660.360 | | E(HARM)=0.000 E(CDIH)=22.284 E(NCS )=0.000 E(NOE )=70.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.099 E(kin)=71.313 temperature=2.561 | | Etotal =77.254 grad(E)=0.164 E(BOND)=82.927 E(ANGL)=40.579 | | E(DIHE)=7.522 E(IMPR)=8.386 E(VDW )=33.137 E(ELEC)=65.086 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=6.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4208.506 E(kin)=13269.399 temperature=476.621 | | Etotal =-17477.905 grad(E)=34.486 E(BOND)=4199.765 E(ANGL)=3541.034 | | E(DIHE)=3941.633 E(IMPR)=473.095 E(VDW )=854.703 E(ELEC)=-30576.593 | | E(HARM)=0.000 E(CDIH)=23.033 E(NCS )=0.000 E(NOE )=65.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=256.688 E(kin)=89.030 temperature=3.198 | | Etotal =233.951 grad(E)=0.238 E(BOND)=86.138 E(ANGL)=72.486 | | E(DIHE)=18.029 E(IMPR)=24.072 E(VDW )=33.402 E(ELEC)=103.243 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=9.439 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1094496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4378.587 E(kin)=13169.753 temperature=473.042 | | Etotal =-17548.340 grad(E)=34.571 E(BOND)=4240.311 E(ANGL)=3545.960 | | E(DIHE)=3899.754 E(IMPR)=443.963 E(VDW )=1026.401 E(ELEC)=-30811.721 | | E(HARM)=0.000 E(CDIH)=25.378 E(NCS )=0.000 E(NOE )=81.614 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4449.640 E(kin)=13222.250 temperature=474.928 | | Etotal =-17671.891 grad(E)=34.326 E(BOND)=4171.266 E(ANGL)=3485.089 | | E(DIHE)=3936.845 E(IMPR)=438.954 E(VDW )=1074.089 E(ELEC)=-30873.339 | | E(HARM)=0.000 E(CDIH)=23.138 E(NCS )=0.000 E(NOE )=72.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.256 E(kin)=56.480 temperature=2.029 | | Etotal =60.501 grad(E)=0.114 E(BOND)=64.866 E(ANGL)=49.447 | | E(DIHE)=16.069 E(IMPR)=12.719 E(VDW )=52.274 E(ELEC)=83.103 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=6.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4288.884 E(kin)=13253.683 temperature=476.057 | | Etotal =-17542.567 grad(E)=34.432 E(BOND)=4190.265 E(ANGL)=3522.385 | | E(DIHE)=3940.037 E(IMPR)=461.715 E(VDW )=927.832 E(ELEC)=-30675.509 | | E(HARM)=0.000 E(CDIH)=23.068 E(NCS )=0.000 E(NOE )=67.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=238.984 E(kin)=82.713 temperature=2.971 | | Etotal =214.642 grad(E)=0.219 E(BOND)=80.806 E(ANGL)=70.805 | | E(DIHE)=17.546 E(IMPR)=26.443 E(VDW )=111.132 E(ELEC)=170.225 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=9.165 | | 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 1094911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4477.306 E(kin)=13312.006 temperature=478.152 | | Etotal =-17789.313 grad(E)=34.108 E(BOND)=4113.725 E(ANGL)=3468.497 | | E(DIHE)=3943.023 E(IMPR)=457.798 E(VDW )=758.199 E(ELEC)=-30629.547 | | E(HARM)=0.000 E(CDIH)=30.524 E(NCS )=0.000 E(NOE )=68.469 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4438.061 E(kin)=13239.229 temperature=475.538 | | Etotal =-17677.291 grad(E)=34.296 E(BOND)=4153.275 E(ANGL)=3496.251 | | E(DIHE)=3930.626 E(IMPR)=433.981 E(VDW )=879.153 E(ELEC)=-30663.774 | | E(HARM)=0.000 E(CDIH)=24.543 E(NCS )=0.000 E(NOE )=68.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.373 E(kin)=51.802 temperature=1.861 | | Etotal =58.117 grad(E)=0.170 E(BOND)=69.700 E(ANGL)=31.905 | | E(DIHE)=15.217 E(IMPR)=11.981 E(VDW )=58.005 E(ELEC)=70.295 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=7.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4326.178 E(kin)=13250.069 temperature=475.927 | | Etotal =-17576.248 grad(E)=34.398 E(BOND)=4181.018 E(ANGL)=3515.852 | | E(DIHE)=3937.684 E(IMPR)=454.781 E(VDW )=915.662 E(ELEC)=-30672.575 | | E(HARM)=0.000 E(CDIH)=23.437 E(NCS )=0.000 E(NOE )=67.893 | | 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 200 steps ----------------------- | E(kin)+E(total)=217.492 E(kin)=76.427 temperature=2.745 | | Etotal =196.980 grad(E)=0.216 E(BOND)=79.801 E(ANGL)=64.363 | | E(DIHE)=17.476 E(IMPR)=26.543 E(VDW )=102.704 E(ELEC)=151.636 | | E(HARM)=0.000 E(CDIH)=5.240 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : 0.01728 0.00241 0.01162 ang. mom. [amu A/ps] : 281743.08719-282071.39286 223019.14916 kin. ener. [Kcal/mol] : 0.24526 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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)=-5056.449 E(kin)=12526.573 temperature=449.940 | | Etotal =-17583.022 grad(E)=33.748 E(BOND)=4047.106 E(ANGL)=3558.287 | | E(DIHE)=3943.023 E(IMPR)=640.917 E(VDW )=758.199 E(ELEC)=-30629.547 | | E(HARM)=0.000 E(CDIH)=30.524 E(NCS )=0.000 E(NOE )=68.469 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1095970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5485.854 E(kin)=12491.807 temperature=448.691 | | Etotal =-17977.661 grad(E)=33.566 E(BOND)=4065.636 E(ANGL)=3321.908 | | E(DIHE)=3933.560 E(IMPR)=511.074 E(VDW )=899.741 E(ELEC)=-30820.406 | | E(HARM)=0.000 E(CDIH)=29.130 E(NCS )=0.000 E(NOE )=81.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5322.804 E(kin)=12580.322 temperature=451.871 | | Etotal =-17903.126 grad(E)=33.577 E(BOND)=4034.670 E(ANGL)=3384.439 | | E(DIHE)=3926.416 E(IMPR)=540.346 E(VDW )=856.353 E(ELEC)=-30735.632 | | E(HARM)=0.000 E(CDIH)=22.899 E(NCS )=0.000 E(NOE )=67.383 | | 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)=161.909 E(kin)=74.496 temperature=2.676 | | Etotal =154.850 grad(E)=0.167 E(BOND)=72.033 E(ANGL)=49.648 | | E(DIHE)=12.994 E(IMPR)=35.079 E(VDW )=52.454 E(ELEC)=114.887 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=11.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1096589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6023.120 E(kin)=12553.600 temperature=450.911 | | Etotal =-18576.720 grad(E)=33.077 E(BOND)=4006.663 E(ANGL)=3236.073 | | E(DIHE)=3913.013 E(IMPR)=499.717 E(VDW )=1000.957 E(ELEC)=-31338.935 | | E(HARM)=0.000 E(CDIH)=23.270 E(NCS )=0.000 E(NOE )=82.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5694.900 E(kin)=12595.172 temperature=452.404 | | Etotal =-18290.072 grad(E)=33.316 E(BOND)=3996.583 E(ANGL)=3290.296 | | E(DIHE)=3931.395 E(IMPR)=511.166 E(VDW )=1023.281 E(ELEC)=-31139.978 | | E(HARM)=0.000 E(CDIH)=23.122 E(NCS )=0.000 E(NOE )=74.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.490 E(kin)=66.678 temperature=2.395 | | Etotal =182.493 grad(E)=0.157 E(BOND)=59.814 E(ANGL)=43.362 | | E(DIHE)=13.594 E(IMPR)=9.885 E(VDW )=58.627 E(ELEC)=154.136 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=7.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5508.852 E(kin)=12587.747 temperature=452.137 | | Etotal =-18096.599 grad(E)=33.446 E(BOND)=4015.626 E(ANGL)=3337.368 | | E(DIHE)=3928.906 E(IMPR)=525.756 E(VDW )=939.817 E(ELEC)=-30937.805 | | E(HARM)=0.000 E(CDIH)=23.011 E(NCS )=0.000 E(NOE )=70.723 | | 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 100 steps ----------------------- | E(kin)+E(total)=243.928 E(kin)=71.084 temperature=2.553 | | Etotal =257.047 grad(E)=0.208 E(BOND)=68.891 E(ANGL)=66.244 | | E(DIHE)=13.528 E(IMPR)=29.614 E(VDW )=100.302 E(ELEC)=243.623 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=10.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1097666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6039.237 E(kin)=12543.329 temperature=450.542 | | Etotal =-18582.566 grad(E)=32.959 E(BOND)=3930.936 E(ANGL)=3287.328 | | E(DIHE)=3908.216 E(IMPR)=504.673 E(VDW )=975.274 E(ELEC)=-31285.678 | | E(HARM)=0.000 E(CDIH)=28.379 E(NCS )=0.000 E(NOE )=68.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6081.606 E(kin)=12529.353 temperature=450.040 | | Etotal =-18610.959 grad(E)=33.059 E(BOND)=3958.328 E(ANGL)=3287.900 | | E(DIHE)=3914.710 E(IMPR)=502.337 E(VDW )=1012.104 E(ELEC)=-31384.392 | | E(HARM)=0.000 E(CDIH)=22.071 E(NCS )=0.000 E(NOE )=75.984 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.419 E(kin)=60.937 temperature=2.189 | | Etotal =59.228 grad(E)=0.102 E(BOND)=75.341 E(ANGL)=35.956 | | E(DIHE)=7.966 E(IMPR)=9.307 E(VDW )=41.856 E(ELEC)=68.389 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=5.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5699.770 E(kin)=12568.282 temperature=451.438 | | Etotal =-18268.052 grad(E)=33.317 E(BOND)=3996.527 E(ANGL)=3320.878 | | E(DIHE)=3924.174 E(IMPR)=517.950 E(VDW )=963.913 E(ELEC)=-31086.668 | | E(HARM)=0.000 E(CDIH)=22.698 E(NCS )=0.000 E(NOE )=72.477 | | 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 150 steps ----------------------- | E(kin)+E(total)=335.856 E(kin)=73.241 temperature=2.631 | | Etotal =322.506 grad(E)=0.256 E(BOND)=76.063 E(ANGL)=62.452 | | E(DIHE)=13.709 E(IMPR)=27.118 E(VDW )=91.936 E(ELEC)=292.314 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=9.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1101224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1102261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1102988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6114.799 E(kin)=12513.293 temperature=449.463 | | Etotal =-18628.092 grad(E)=33.220 E(BOND)=3967.763 E(ANGL)=3324.059 | | E(DIHE)=3930.699 E(IMPR)=480.350 E(VDW )=1036.826 E(ELEC)=-31453.507 | | E(HARM)=0.000 E(CDIH)=15.631 E(NCS )=0.000 E(NOE )=70.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6109.492 E(kin)=12538.772 temperature=450.378 | | Etotal =-18648.264 grad(E)=33.000 E(BOND)=3954.736 E(ANGL)=3269.845 | | E(DIHE)=3922.007 E(IMPR)=495.719 E(VDW )=1055.892 E(ELEC)=-31426.422 | | E(HARM)=0.000 E(CDIH)=18.096 E(NCS )=0.000 E(NOE )=61.863 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.274 E(kin)=65.100 temperature=2.338 | | Etotal =74.383 grad(E)=0.239 E(BOND)=72.967 E(ANGL)=49.811 | | E(DIHE)=13.922 E(IMPR)=10.653 E(VDW )=30.630 E(ELEC)=85.047 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=7.390 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5802.200 E(kin)=12560.905 temperature=451.173 | | Etotal =-18363.105 grad(E)=33.238 E(BOND)=3986.079 E(ANGL)=3308.120 | | E(DIHE)=3923.632 E(IMPR)=512.392 E(VDW )=986.907 E(ELEC)=-31171.606 | | E(HARM)=0.000 E(CDIH)=21.547 E(NCS )=0.000 E(NOE )=69.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=341.552 E(kin)=72.429 temperature=2.602 | | Etotal =326.337 grad(E)=0.287 E(BOND)=77.445 E(ANGL)=63.513 | | E(DIHE)=13.795 E(IMPR)=25.934 E(VDW )=90.333 E(ELEC)=295.867 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=10.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : -0.01678 0.00049 0.02681 ang. mom. [amu A/ps] :-284246.55537 176034.75190-210891.31389 kin. ener. [Kcal/mol] : 0.55836 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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)=-6671.938 E(kin)=11742.093 temperature=421.762 | | Etotal =-18414.031 grad(E)=32.941 E(BOND)=3902.981 E(ANGL)=3410.763 | | E(DIHE)=3930.699 E(IMPR)=672.489 E(VDW )=1036.826 E(ELEC)=-31453.507 | | E(HARM)=0.000 E(CDIH)=15.631 E(NCS )=0.000 E(NOE )=70.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1103798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7462.967 E(kin)=11913.584 temperature=427.922 | | Etotal =-19376.551 grad(E)=32.201 E(BOND)=3787.438 E(ANGL)=3121.705 | | E(DIHE)=3899.920 E(IMPR)=504.213 E(VDW )=1074.859 E(ELEC)=-31858.001 | | E(HARM)=0.000 E(CDIH)=20.577 E(NCS )=0.000 E(NOE )=72.738 | | 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)=-7045.110 E(kin)=11933.983 temperature=428.655 | | Etotal =-18979.093 grad(E)=32.468 E(BOND)=3884.239 E(ANGL)=3193.430 | | E(DIHE)=3924.202 E(IMPR)=547.263 E(VDW )=1001.613 E(ELEC)=-31613.466 | | E(HARM)=0.000 E(CDIH)=21.655 E(NCS )=0.000 E(NOE )=61.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=272.898 E(kin)=73.934 temperature=2.656 | | Etotal =288.006 grad(E)=0.381 E(BOND)=57.464 E(ANGL)=77.436 | | E(DIHE)=18.183 E(IMPR)=49.489 E(VDW )=52.880 E(ELEC)=183.351 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=4.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1103856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7615.495 E(kin)=11820.111 temperature=424.565 | | Etotal =-19435.606 grad(E)=31.787 E(BOND)=3786.760 E(ANGL)=3110.931 | | E(DIHE)=3906.257 E(IMPR)=529.889 E(VDW )=1121.218 E(ELEC)=-31996.501 | | E(HARM)=0.000 E(CDIH)=23.038 E(NCS )=0.000 E(NOE )=82.801 | | 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)=-7581.893 E(kin)=11846.300 temperature=425.505 | | Etotal =-19428.193 grad(E)=32.083 E(BOND)=3830.798 E(ANGL)=3137.387 | | E(DIHE)=3904.601 E(IMPR)=525.670 E(VDW )=1073.568 E(ELEC)=-31996.580 | | E(HARM)=0.000 E(CDIH)=19.164 E(NCS )=0.000 E(NOE )=77.198 | | 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)=35.031 E(kin)=70.490 temperature=2.532 | | Etotal =73.949 grad(E)=0.371 E(BOND)=52.615 E(ANGL)=47.107 | | E(DIHE)=10.529 E(IMPR)=12.172 E(VDW )=74.255 E(ELEC)=103.838 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=4.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7313.502 E(kin)=11890.141 temperature=427.080 | | Etotal =-19203.643 grad(E)=32.275 E(BOND)=3857.518 E(ANGL)=3165.409 | | E(DIHE)=3914.402 E(IMPR)=536.467 E(VDW )=1037.591 E(ELEC)=-31805.023 | | E(HARM)=0.000 E(CDIH)=20.409 E(NCS )=0.000 E(NOE )=69.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=331.488 E(kin)=84.496 temperature=3.035 | | Etotal =307.621 grad(E)=0.422 E(BOND)=61.231 E(ANGL)=69.949 | | E(DIHE)=17.799 E(IMPR)=37.619 E(VDW )=73.820 E(ELEC)=242.681 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=8.808 | | 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 1105582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7591.761 E(kin)=11892.082 temperature=427.150 | | Etotal =-19483.843 grad(E)=31.943 E(BOND)=3810.967 E(ANGL)=3068.577 | | E(DIHE)=3936.930 E(IMPR)=529.931 E(VDW )=1100.362 E(ELEC)=-32010.533 | | E(HARM)=0.000 E(CDIH)=20.798 E(NCS )=0.000 E(NOE )=59.125 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7540.557 E(kin)=11832.065 temperature=424.994 | | Etotal =-19372.622 grad(E)=32.126 E(BOND)=3838.543 E(ANGL)=3081.230 | | E(DIHE)=3915.645 E(IMPR)=530.680 E(VDW )=1082.529 E(ELEC)=-31914.319 | | E(HARM)=0.000 E(CDIH)=20.358 E(NCS )=0.000 E(NOE )=72.711 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.295 E(kin)=66.483 temperature=2.388 | | Etotal =76.951 grad(E)=0.256 E(BOND)=49.352 E(ANGL)=42.058 | | E(DIHE)=9.338 E(IMPR)=4.736 E(VDW )=31.693 E(ELEC)=67.197 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=9.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7389.187 E(kin)=11870.783 temperature=426.385 | | Etotal =-19259.969 grad(E)=32.225 E(BOND)=3851.193 E(ANGL)=3137.349 | | E(DIHE)=3914.816 E(IMPR)=534.538 E(VDW )=1052.570 E(ELEC)=-31841.455 | | E(HARM)=0.000 E(CDIH)=20.392 E(NCS )=0.000 E(NOE )=70.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=292.176 E(kin)=83.562 temperature=3.001 | | Etotal =267.219 grad(E)=0.382 E(BOND)=58.236 E(ANGL)=73.663 | | E(DIHE)=15.511 E(IMPR)=30.958 E(VDW )=66.457 E(ELEC)=208.381 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=9.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1108414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1111610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7613.941 E(kin)=11794.876 temperature=423.658 | | Etotal =-19408.817 grad(E)=32.021 E(BOND)=3859.281 E(ANGL)=3054.164 | | E(DIHE)=3906.186 E(IMPR)=546.762 E(VDW )=1108.044 E(ELEC)=-31985.313 | | E(HARM)=0.000 E(CDIH)=19.415 E(NCS )=0.000 E(NOE )=82.643 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7614.622 E(kin)=11832.435 temperature=425.007 | | Etotal =-19447.057 grad(E)=32.073 E(BOND)=3827.127 E(ANGL)=3113.978 | | E(DIHE)=3923.981 E(IMPR)=532.733 E(VDW )=1092.960 E(ELEC)=-32024.627 | | E(HARM)=0.000 E(CDIH)=19.252 E(NCS )=0.000 E(NOE )=67.538 | | 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)=33.007 E(kin)=52.370 temperature=1.881 | | Etotal =58.774 grad(E)=0.176 E(BOND)=38.385 E(ANGL)=42.251 | | E(DIHE)=10.898 E(IMPR)=11.438 E(VDW )=29.782 E(ELEC)=23.936 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=11.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7445.546 E(kin)=11861.196 temperature=426.040 | | Etotal =-19306.741 grad(E)=32.187 E(BOND)=3845.177 E(ANGL)=3131.507 | | E(DIHE)=3917.107 E(IMPR)=534.087 E(VDW )=1062.668 E(ELEC)=-31887.248 | | E(HARM)=0.000 E(CDIH)=20.107 E(NCS )=0.000 E(NOE )=69.855 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=271.710 E(kin)=78.729 temperature=2.828 | | Etotal =246.943 grad(E)=0.348 E(BOND)=54.959 E(ANGL)=67.959 | | E(DIHE)=15.030 E(IMPR)=27.425 E(VDW )=61.968 E(ELEC)=197.487 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=9.902 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : 0.00140 0.02625 -0.00555 ang. mom. [amu A/ps] :-112934.93454-206202.03912 629293.77782 kin. ener. [Kcal/mol] : 0.40276 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8003.263 E(kin)=11163.914 temperature=400.995 | | Etotal =-19167.177 grad(E)=31.811 E(BOND)=3797.221 E(ANGL)=3139.160 | | E(DIHE)=3906.186 E(IMPR)=765.467 E(VDW )=1108.044 E(ELEC)=-31985.313 | | E(HARM)=0.000 E(CDIH)=19.415 E(NCS )=0.000 E(NOE )=82.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1112302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8919.094 E(kin)=11164.799 temperature=401.027 | | Etotal =-20083.894 grad(E)=30.678 E(BOND)=3611.892 E(ANGL)=2914.577 | | E(DIHE)=3932.236 E(IMPR)=551.400 E(VDW )=1082.884 E(ELEC)=-32254.484 | | E(HARM)=0.000 E(CDIH)=14.084 E(NCS )=0.000 E(NOE )=63.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8582.604 E(kin)=11246.803 temperature=403.972 | | Etotal =-19829.408 grad(E)=31.009 E(BOND)=3687.265 E(ANGL)=2972.056 | | E(DIHE)=3946.889 E(IMPR)=588.470 E(VDW )=1093.722 E(ELEC)=-32213.007 | | E(HARM)=0.000 E(CDIH)=18.344 E(NCS )=0.000 E(NOE )=76.854 | | 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)=281.150 E(kin)=74.850 temperature=2.689 | | Etotal =233.396 grad(E)=0.238 E(BOND)=68.845 E(ANGL)=56.375 | | E(DIHE)=18.555 E(IMPR)=51.235 E(VDW )=22.521 E(ELEC)=97.137 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=6.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1113089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9246.614 E(kin)=11169.013 temperature=401.178 | | Etotal =-20415.628 grad(E)=30.472 E(BOND)=3683.999 E(ANGL)=2933.413 | | E(DIHE)=3933.421 E(IMPR)=514.933 E(VDW )=1244.140 E(ELEC)=-32817.020 | | E(HARM)=0.000 E(CDIH)=15.027 E(NCS )=0.000 E(NOE )=76.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9070.218 E(kin)=11177.141 temperature=401.470 | | Etotal =-20247.359 grad(E)=30.676 E(BOND)=3644.753 E(ANGL)=2903.784 | | E(DIHE)=3932.686 E(IMPR)=518.699 E(VDW )=1150.055 E(ELEC)=-32492.719 | | E(HARM)=0.000 E(CDIH)=20.668 E(NCS )=0.000 E(NOE )=74.714 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.387 E(kin)=42.755 temperature=1.536 | | Etotal =132.414 grad(E)=0.135 E(BOND)=48.996 E(ANGL)=46.394 | | E(DIHE)=12.907 E(IMPR)=12.612 E(VDW )=60.511 E(ELEC)=186.040 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=14.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8826.411 E(kin)=11211.972 temperature=402.721 | | Etotal =-20038.384 grad(E)=30.842 E(BOND)=3666.009 E(ANGL)=2937.920 | | E(DIHE)=3939.788 E(IMPR)=553.585 E(VDW )=1121.888 E(ELEC)=-32352.863 | | E(HARM)=0.000 E(CDIH)=19.506 E(NCS )=0.000 E(NOE )=75.784 | | 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 100 steps ----------------------- | E(kin)+E(total)=326.461 E(kin)=70.203 temperature=2.522 | | Etotal =282.267 grad(E)=0.255 E(BOND)=63.419 E(ANGL)=61.891 | | E(DIHE)=17.489 E(IMPR)=51.078 E(VDW )=53.644 E(ELEC)=203.919 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=11.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1115115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9272.391 E(kin)=11136.223 temperature=400.000 | | Etotal =-20408.614 grad(E)=30.578 E(BOND)=3712.406 E(ANGL)=2838.807 | | E(DIHE)=3915.144 E(IMPR)=499.049 E(VDW )=1309.293 E(ELEC)=-32770.621 | | E(HARM)=0.000 E(CDIH)=17.048 E(NCS )=0.000 E(NOE )=70.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9235.278 E(kin)=11138.799 temperature=400.093 | | Etotal =-20374.077 grad(E)=30.549 E(BOND)=3629.196 E(ANGL)=2925.941 | | E(DIHE)=3934.604 E(IMPR)=511.263 E(VDW )=1251.888 E(ELEC)=-32712.236 | | E(HARM)=0.000 E(CDIH)=16.292 E(NCS )=0.000 E(NOE )=68.975 | | 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)=22.703 E(kin)=35.851 temperature=1.288 | | Etotal =42.770 grad(E)=0.134 E(BOND)=56.735 E(ANGL)=34.493 | | E(DIHE)=9.435 E(IMPR)=11.809 E(VDW )=33.209 E(ELEC)=56.377 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=5.122 | | 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)=-8962.700 E(kin)=11187.581 temperature=401.845 | | Etotal =-20150.281 grad(E)=30.745 E(BOND)=3653.738 E(ANGL)=2933.927 | | E(DIHE)=3938.060 E(IMPR)=539.477 E(VDW )=1165.222 E(ELEC)=-32472.654 | | E(HARM)=0.000 E(CDIH)=18.435 E(NCS )=0.000 E(NOE )=73.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=329.199 E(kin)=70.028 temperature=2.515 | | Etotal =280.657 grad(E)=0.262 E(BOND)=63.682 E(ANGL)=54.609 | | E(DIHE)=15.477 E(IMPR)=46.732 E(VDW )=77.728 E(ELEC)=239.752 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=10.100 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1117486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9228.483 E(kin)=11142.638 temperature=400.231 | | Etotal =-20371.121 grad(E)=30.523 E(BOND)=3684.063 E(ANGL)=2939.919 | | E(DIHE)=3917.179 E(IMPR)=517.225 E(VDW )=1264.332 E(ELEC)=-32794.796 | | E(HARM)=0.000 E(CDIH)=26.826 E(NCS )=0.000 E(NOE )=74.131 | | 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)=-9260.678 E(kin)=11130.684 temperature=399.801 | | Etotal =-20391.362 grad(E)=30.568 E(BOND)=3629.599 E(ANGL)=2901.790 | | E(DIHE)=3928.565 E(IMPR)=503.198 E(VDW )=1309.994 E(ELEC)=-32758.140 | | E(HARM)=0.000 E(CDIH)=17.674 E(NCS )=0.000 E(NOE )=75.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.468 E(kin)=42.611 temperature=1.531 | | Etotal =46.152 grad(E)=0.106 E(BOND)=43.975 E(ANGL)=29.440 | | E(DIHE)=12.050 E(IMPR)=15.810 E(VDW )=27.280 E(ELEC)=57.923 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=3.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9037.195 E(kin)=11173.357 temperature=401.334 | | Etotal =-20210.552 grad(E)=30.700 E(BOND)=3647.703 E(ANGL)=2925.893 | | E(DIHE)=3935.686 E(IMPR)=530.407 E(VDW )=1201.415 E(ELEC)=-32544.026 | | E(HARM)=0.000 E(CDIH)=18.245 E(NCS )=0.000 E(NOE )=74.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=313.173 E(kin)=68.840 temperature=2.473 | | Etotal =265.530 grad(E)=0.245 E(BOND)=60.285 E(ANGL)=51.449 | | E(DIHE)=15.260 E(IMPR)=44.127 E(VDW )=92.990 E(ELEC)=243.375 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=9.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : 0.01392 -0.01482 -0.02076 ang. mom. [amu A/ps] : -59714.08298-398003.74861 115961.50141 kin. ener. [Kcal/mol] : 0.47120 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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)=-9690.284 E(kin)=10446.076 temperature=375.211 | | Etotal =-20136.360 grad(E)=30.378 E(BOND)=3627.270 E(ANGL)=3024.583 | | E(DIHE)=3917.179 E(IMPR)=724.115 E(VDW )=1264.332 E(ELEC)=-32794.796 | | E(HARM)=0.000 E(CDIH)=26.826 E(NCS )=0.000 E(NOE )=74.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1121125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10473.962 E(kin)=10462.410 temperature=375.798 | | Etotal =-20936.371 grad(E)=29.866 E(BOND)=3572.007 E(ANGL)=2729.132 | | E(DIHE)=3905.195 E(IMPR)=523.621 E(VDW )=1410.275 E(ELEC)=-33157.756 | | E(HARM)=0.000 E(CDIH)=10.452 E(NCS )=0.000 E(NOE )=70.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10117.330 E(kin)=10537.211 temperature=378.484 | | Etotal =-20654.541 grad(E)=30.164 E(BOND)=3560.898 E(ANGL)=2836.595 | | E(DIHE)=3922.908 E(IMPR)=557.792 E(VDW )=1262.895 E(ELEC)=-32890.633 | | E(HARM)=0.000 E(CDIH)=18.432 E(NCS )=0.000 E(NOE )=76.573 | | 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 50 steps ----------------------- | E(kin)+E(total)=268.519 E(kin)=61.322 temperature=2.203 | | Etotal =256.278 grad(E)=0.236 E(BOND)=54.776 E(ANGL)=70.635 | | E(DIHE)=13.523 E(IMPR)=55.955 E(VDW )=42.821 E(ELEC)=129.158 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=6.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1122003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10775.698 E(kin)=10484.352 temperature=376.586 | | Etotal =-21260.050 grad(E)=29.587 E(BOND)=3531.729 E(ANGL)=2705.065 | | E(DIHE)=3904.940 E(IMPR)=520.807 E(VDW )=1453.454 E(ELEC)=-33476.379 | | E(HARM)=0.000 E(CDIH)=13.990 E(NCS )=0.000 E(NOE )=86.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10676.839 E(kin)=10476.666 temperature=376.310 | | Etotal =-21153.504 grad(E)=29.783 E(BOND)=3506.219 E(ANGL)=2765.657 | | E(DIHE)=3915.322 E(IMPR)=523.861 E(VDW )=1394.339 E(ELEC)=-33352.313 | | E(HARM)=0.000 E(CDIH)=17.881 E(NCS )=0.000 E(NOE )=75.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.623 E(kin)=57.208 temperature=2.055 | | Etotal =120.732 grad(E)=0.152 E(BOND)=41.454 E(ANGL)=26.805 | | E(DIHE)=15.750 E(IMPR)=14.528 E(VDW )=32.208 E(ELEC)=80.885 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=4.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10397.084 E(kin)=10506.938 temperature=377.397 | | Etotal =-20904.023 grad(E)=29.974 E(BOND)=3533.559 E(ANGL)=2801.126 | | E(DIHE)=3919.115 E(IMPR)=540.826 E(VDW )=1328.617 E(ELEC)=-33121.473 | | E(HARM)=0.000 E(CDIH)=18.156 E(NCS )=0.000 E(NOE )=76.051 | | 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)=349.758 E(kin)=66.581 temperature=2.392 | | Etotal =319.951 grad(E)=0.275 E(BOND)=55.739 E(ANGL)=64.125 | | E(DIHE)=15.161 E(IMPR)=44.259 E(VDW )=75.861 E(ELEC)=254.753 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=5.822 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1124056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10769.319 E(kin)=10375.470 temperature=372.675 | | Etotal =-21144.789 grad(E)=29.818 E(BOND)=3540.577 E(ANGL)=2750.817 | | E(DIHE)=3918.263 E(IMPR)=511.276 E(VDW )=1382.145 E(ELEC)=-33330.447 | | E(HARM)=0.000 E(CDIH)=13.005 E(NCS )=0.000 E(NOE )=69.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10791.000 E(kin)=10438.162 temperature=374.927 | | Etotal =-21229.162 grad(E)=29.718 E(BOND)=3497.663 E(ANGL)=2720.254 | | E(DIHE)=3901.240 E(IMPR)=521.588 E(VDW )=1397.364 E(ELEC)=-33358.018 | | E(HARM)=0.000 E(CDIH)=18.102 E(NCS )=0.000 E(NOE )=72.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.124 E(kin)=40.240 temperature=1.445 | | Etotal =43.549 grad(E)=0.169 E(BOND)=39.735 E(ANGL)=32.607 | | E(DIHE)=14.795 E(IMPR)=12.676 E(VDW )=36.574 E(ELEC)=73.199 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=10.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10528.390 E(kin)=10484.013 temperature=376.574 | | Etotal =-21012.403 grad(E)=29.888 E(BOND)=3521.593 E(ANGL)=2774.168 | | E(DIHE)=3913.157 E(IMPR)=534.414 E(VDW )=1351.533 E(ELEC)=-33200.321 | | E(HARM)=0.000 E(CDIH)=18.138 E(NCS )=0.000 E(NOE )=74.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=340.768 E(kin)=67.426 temperature=2.422 | | Etotal =303.925 grad(E)=0.273 E(BOND)=53.702 E(ANGL)=67.447 | | E(DIHE)=17.240 E(IMPR)=37.970 E(VDW )=73.026 E(ELEC)=239.763 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=7.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1126749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10983.615 E(kin)=10480.997 temperature=376.465 | | Etotal =-21464.612 grad(E)=29.577 E(BOND)=3497.390 E(ANGL)=2684.527 | | E(DIHE)=3898.548 E(IMPR)=537.985 E(VDW )=1409.517 E(ELEC)=-33581.333 | | E(HARM)=0.000 E(CDIH)=17.997 E(NCS )=0.000 E(NOE )=70.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10871.990 E(kin)=10468.650 temperature=376.022 | | Etotal =-21340.641 grad(E)=29.644 E(BOND)=3485.139 E(ANGL)=2732.144 | | E(DIHE)=3905.572 E(IMPR)=530.000 E(VDW )=1413.172 E(ELEC)=-33496.017 | | E(HARM)=0.000 E(CDIH)=18.434 E(NCS )=0.000 E(NOE )=70.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.539 E(kin)=39.749 temperature=1.428 | | Etotal =78.481 grad(E)=0.108 E(BOND)=37.822 E(ANGL)=38.551 | | E(DIHE)=5.805 E(IMPR)=30.949 E(VDW )=38.616 E(ELEC)=82.832 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=2.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10614.290 E(kin)=10480.172 temperature=376.436 | | Etotal =-21094.462 grad(E)=29.827 E(BOND)=3512.480 E(ANGL)=2763.662 | | E(DIHE)=3911.260 E(IMPR)=533.310 E(VDW )=1366.943 E(ELEC)=-33274.245 | | E(HARM)=0.000 E(CDIH)=18.212 E(NCS )=0.000 E(NOE )=73.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=332.374 E(kin)=62.040 temperature=2.228 | | Etotal =301.693 grad(E)=0.265 E(BOND)=52.628 E(ANGL)=64.144 | | E(DIHE)=15.560 E(IMPR)=36.392 E(VDW )=71.308 E(ELEC)=247.435 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=7.087 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : -0.01072 0.01100 -0.00177 ang. mom. [amu A/ps] :-149279.02203-100563.49757 -52700.90047 kin. ener. [Kcal/mol] : 0.13336 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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)=-11512.605 E(kin)=9712.943 temperature=348.878 | | Etotal =-21225.547 grad(E)=29.524 E(BOND)=3445.366 E(ANGL)=2760.420 | | E(DIHE)=3898.548 E(IMPR)=753.180 E(VDW )=1409.517 E(ELEC)=-33581.333 | | E(HARM)=0.000 E(CDIH)=17.997 E(NCS )=0.000 E(NOE )=70.758 | | 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 1128702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12216.118 E(kin)=9742.100 temperature=349.925 | | Etotal =-21958.218 grad(E)=28.870 E(BOND)=3352.604 E(ANGL)=2588.563 | | E(DIHE)=3911.197 E(IMPR)=504.337 E(VDW )=1376.517 E(ELEC)=-33786.141 | | E(HARM)=0.000 E(CDIH)=19.535 E(NCS )=0.000 E(NOE )=75.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11980.732 E(kin)=9830.930 temperature=353.116 | | Etotal =-21811.662 grad(E)=28.951 E(BOND)=3370.664 E(ANGL)=2621.155 | | E(DIHE)=3903.681 E(IMPR)=547.359 E(VDW )=1366.546 E(ELEC)=-33711.376 | | E(HARM)=0.000 E(CDIH)=17.337 E(NCS )=0.000 E(NOE )=72.970 | | 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 50 steps ----------------------- | E(kin)+E(total)=251.391 E(kin)=75.236 temperature=2.702 | | Etotal =212.879 grad(E)=0.222 E(BOND)=51.324 E(ANGL)=44.949 | | E(DIHE)=9.933 E(IMPR)=71.414 E(VDW )=19.079 E(ELEC)=97.770 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=5.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1129501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12390.558 E(kin)=9751.909 temperature=350.277 | | Etotal =-22142.467 grad(E)=28.537 E(BOND)=3411.416 E(ANGL)=2557.367 | | E(DIHE)=3930.582 E(IMPR)=523.002 E(VDW )=1433.691 E(ELEC)=-34066.176 | | E(HARM)=0.000 E(CDIH)=7.893 E(NCS )=0.000 E(NOE )=59.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12318.696 E(kin)=9764.876 temperature=350.743 | | Etotal =-22083.572 grad(E)=28.690 E(BOND)=3340.051 E(ANGL)=2558.333 | | E(DIHE)=3919.676 E(IMPR)=519.029 E(VDW )=1473.585 E(ELEC)=-33983.452 | | E(HARM)=0.000 E(CDIH)=19.070 E(NCS )=0.000 E(NOE )=70.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.372 E(kin)=46.902 temperature=1.685 | | Etotal =71.093 grad(E)=0.150 E(BOND)=40.771 E(ANGL)=23.114 | | E(DIHE)=11.545 E(IMPR)=12.444 E(VDW )=54.350 E(ELEC)=109.874 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=6.027 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12149.714 E(kin)=9797.903 temperature=351.929 | | Etotal =-21947.617 grad(E)=28.820 E(BOND)=3355.358 E(ANGL)=2589.744 | | E(DIHE)=3911.678 E(IMPR)=533.194 E(VDW )=1420.066 E(ELEC)=-33847.414 | | E(HARM)=0.000 E(CDIH)=18.204 E(NCS )=0.000 E(NOE )=71.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=249.196 E(kin)=70.859 temperature=2.545 | | Etotal =208.972 grad(E)=0.230 E(BOND)=48.811 E(ANGL)=47.581 | | E(DIHE)=13.414 E(IMPR)=53.180 E(VDW )=67.256 E(ELEC)=171.236 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=6.015 | | 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 1131525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12587.713 E(kin)=9735.993 temperature=349.706 | | Etotal =-22323.706 grad(E)=28.397 E(BOND)=3355.244 E(ANGL)=2519.078 | | E(DIHE)=3894.954 E(IMPR)=510.083 E(VDW )=1548.156 E(ELEC)=-34242.750 | | E(HARM)=0.000 E(CDIH)=22.641 E(NCS )=0.000 E(NOE )=68.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12503.436 E(kin)=9767.511 temperature=350.838 | | Etotal =-22270.947 grad(E)=28.588 E(BOND)=3331.074 E(ANGL)=2534.886 | | E(DIHE)=3911.681 E(IMPR)=488.089 E(VDW )=1459.606 E(ELEC)=-34080.547 | | E(HARM)=0.000 E(CDIH)=16.906 E(NCS )=0.000 E(NOE )=67.358 | | 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)=64.766 E(kin)=45.494 temperature=1.634 | | Etotal =70.576 grad(E)=0.176 E(BOND)=32.788 E(ANGL)=42.226 | | E(DIHE)=15.084 E(IMPR)=17.232 E(VDW )=41.384 E(ELEC)=72.070 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=6.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12267.622 E(kin)=9787.772 temperature=351.565 | | Etotal =-22055.394 grad(E)=28.743 E(BOND)=3347.263 E(ANGL)=2571.458 | | E(DIHE)=3911.679 E(IMPR)=518.159 E(VDW )=1433.246 E(ELEC)=-33925.125 | | E(HARM)=0.000 E(CDIH)=17.771 E(NCS )=0.000 E(NOE )=70.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=265.710 E(kin)=65.134 temperature=2.340 | | Etotal =232.390 grad(E)=0.240 E(BOND)=45.582 E(ANGL)=52.654 | | E(DIHE)=13.993 E(IMPR)=49.361 E(VDW )=62.720 E(ELEC)=182.640 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=6.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1134149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1135080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12653.786 E(kin)=9741.640 temperature=349.908 | | Etotal =-22395.426 grad(E)=28.467 E(BOND)=3308.194 E(ANGL)=2517.139 | | E(DIHE)=3912.821 E(IMPR)=485.153 E(VDW )=1541.171 E(ELEC)=-34233.422 | | E(HARM)=0.000 E(CDIH)=15.519 E(NCS )=0.000 E(NOE )=57.998 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12576.145 E(kin)=9753.083 temperature=350.319 | | Etotal =-22329.228 grad(E)=28.534 E(BOND)=3326.596 E(ANGL)=2531.298 | | E(DIHE)=3899.161 E(IMPR)=505.592 E(VDW )=1609.165 E(ELEC)=-34296.954 | | E(HARM)=0.000 E(CDIH)=20.130 E(NCS )=0.000 E(NOE )=75.784 | | 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)=44.477 E(kin)=40.432 temperature=1.452 | | Etotal =63.496 grad(E)=0.136 E(BOND)=38.767 E(ANGL)=41.638 | | E(DIHE)=9.935 E(IMPR)=17.801 E(VDW )=46.795 E(ELEC)=56.439 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=7.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12344.752 E(kin)=9779.100 temperature=351.254 | | Etotal =-22123.852 grad(E)=28.691 E(BOND)=3342.097 E(ANGL)=2561.418 | | E(DIHE)=3908.550 E(IMPR)=515.017 E(VDW )=1477.225 E(ELEC)=-34018.082 | | E(HARM)=0.000 E(CDIH)=18.361 E(NCS )=0.000 E(NOE )=71.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=267.008 E(kin)=61.775 temperature=2.219 | | Etotal =235.736 grad(E)=0.237 E(BOND)=44.879 E(ANGL)=53.058 | | E(DIHE)=14.174 E(IMPR)=44.002 E(VDW )=96.439 E(ELEC)=227.459 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=7.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : -0.03665 0.00306 -0.00863 ang. mom. [amu A/ps] : 202641.93767-440592.34043 145659.05180 kin. ener. [Kcal/mol] : 0.79633 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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)=-13198.905 E(kin)=8978.746 temperature=322.506 | | Etotal =-22177.651 grad(E)=28.490 E(BOND)=3260.971 E(ANGL)=2588.075 | | E(DIHE)=3912.821 E(IMPR)=679.215 E(VDW )=1541.171 E(ELEC)=-34233.422 | | E(HARM)=0.000 E(CDIH)=15.519 E(NCS )=0.000 E(NOE )=57.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1137213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1137218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1137662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13910.625 E(kin)=9074.000 temperature=325.928 | | Etotal =-22984.625 grad(E)=27.955 E(BOND)=3175.031 E(ANGL)=2409.403 | | E(DIHE)=3914.377 E(IMPR)=476.507 E(VDW )=1604.675 E(ELEC)=-34666.417 | | E(HARM)=0.000 E(CDIH)=17.637 E(NCS )=0.000 E(NOE )=84.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13575.991 E(kin)=9138.149 temperature=328.232 | | Etotal =-22714.140 grad(E)=27.907 E(BOND)=3190.276 E(ANGL)=2430.488 | | E(DIHE)=3923.648 E(IMPR)=511.959 E(VDW )=1566.182 E(ELEC)=-34428.629 | | E(HARM)=0.000 E(CDIH)=18.551 E(NCS )=0.000 E(NOE )=73.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=222.807 E(kin)=51.639 temperature=1.855 | | Etotal =217.071 grad(E)=0.280 E(BOND)=57.821 E(ANGL)=43.836 | | E(DIHE)=8.512 E(IMPR)=42.426 E(VDW )=32.366 E(ELEC)=184.842 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=9.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1137885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1138362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1138597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1139336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14073.660 E(kin)=8991.973 temperature=322.981 | | Etotal =-23065.633 grad(E)=27.803 E(BOND)=3165.573 E(ANGL)=2404.966 | | E(DIHE)=3906.666 E(IMPR)=473.417 E(VDW )=1464.626 E(ELEC)=-34567.935 | | E(HARM)=0.000 E(CDIH)=14.532 E(NCS )=0.000 E(NOE )=72.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14051.895 E(kin)=9065.500 temperature=325.622 | | Etotal =-23117.395 grad(E)=27.561 E(BOND)=3142.312 E(ANGL)=2373.326 | | E(DIHE)=3915.359 E(IMPR)=479.010 E(VDW )=1498.060 E(ELEC)=-34617.280 | | E(HARM)=0.000 E(CDIH)=16.002 E(NCS )=0.000 E(NOE )=75.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.969 E(kin)=51.416 temperature=1.847 | | Etotal =71.247 grad(E)=0.194 E(BOND)=42.215 E(ANGL)=39.973 | | E(DIHE)=7.714 E(IMPR)=15.106 E(VDW )=69.005 E(ELEC)=69.517 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=4.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13813.943 E(kin)=9101.825 temperature=326.927 | | Etotal =-22915.768 grad(E)=27.734 E(BOND)=3166.294 E(ANGL)=2401.907 | | E(DIHE)=3919.504 E(IMPR)=495.485 E(VDW )=1532.121 E(ELEC)=-34522.954 | | E(HARM)=0.000 E(CDIH)=17.276 E(NCS )=0.000 E(NOE )=74.600 | | 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 100 steps ----------------------- | E(kin)+E(total)=289.519 E(kin)=63.044 temperature=2.264 | | Etotal =258.363 grad(E)=0.297 E(BOND)=56.016 E(ANGL)=50.760 | | E(DIHE)=9.119 E(IMPR)=35.853 E(VDW )=63.755 E(ELEC)=168.514 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=7.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1140324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1141204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1142308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14251.386 E(kin)=9130.877 temperature=327.970 | | Etotal =-23382.263 grad(E)=27.108 E(BOND)=3048.261 E(ANGL)=2366.007 | | E(DIHE)=3886.245 E(IMPR)=481.042 E(VDW )=1674.888 E(ELEC)=-34949.602 | | E(HARM)=0.000 E(CDIH)=18.598 E(NCS )=0.000 E(NOE )=92.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14180.689 E(kin)=9071.562 temperature=325.840 | | Etotal =-23252.251 grad(E)=27.450 E(BOND)=3131.983 E(ANGL)=2358.820 | | E(DIHE)=3900.245 E(IMPR)=491.592 E(VDW )=1522.231 E(ELEC)=-34752.181 | | E(HARM)=0.000 E(CDIH)=18.441 E(NCS )=0.000 E(NOE )=76.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.792 E(kin)=52.461 temperature=1.884 | | Etotal =90.265 grad(E)=0.202 E(BOND)=57.273 E(ANGL)=31.807 | | E(DIHE)=13.773 E(IMPR)=15.039 E(VDW )=94.711 E(ELEC)=136.766 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=8.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13936.192 E(kin)=9091.737 temperature=326.565 | | Etotal =-23027.929 grad(E)=27.639 E(BOND)=3154.857 E(ANGL)=2387.545 | | E(DIHE)=3913.084 E(IMPR)=494.187 E(VDW )=1528.824 E(ELEC)=-34599.363 | | E(HARM)=0.000 E(CDIH)=17.665 E(NCS )=0.000 E(NOE )=75.272 | | 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 150 steps ----------------------- | E(kin)+E(total)=296.648 E(kin)=61.405 temperature=2.206 | | Etotal =269.030 grad(E)=0.300 E(BOND)=58.710 E(ANGL)=49.674 | | E(DIHE)=14.181 E(IMPR)=30.590 E(VDW )=75.641 E(ELEC)=191.945 | | E(HARM)=0.000 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=8.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1142959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1144068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1144636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1145803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14371.617 E(kin)=8998.130 temperature=323.202 | | Etotal =-23369.746 grad(E)=27.477 E(BOND)=3116.594 E(ANGL)=2357.147 | | E(DIHE)=3917.244 E(IMPR)=493.819 E(VDW )=1592.230 E(ELEC)=-34932.978 | | E(HARM)=0.000 E(CDIH)=16.214 E(NCS )=0.000 E(NOE )=69.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14360.351 E(kin)=9060.823 temperature=325.454 | | Etotal =-23421.175 grad(E)=27.321 E(BOND)=3123.048 E(ANGL)=2334.985 | | E(DIHE)=3908.480 E(IMPR)=491.441 E(VDW )=1641.984 E(ELEC)=-35014.793 | | E(HARM)=0.000 E(CDIH)=18.277 E(NCS )=0.000 E(NOE )=75.402 | | 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)=41.651 E(kin)=54.699 temperature=1.965 | | Etotal =53.487 grad(E)=0.163 E(BOND)=51.917 E(ANGL)=27.638 | | E(DIHE)=12.072 E(IMPR)=17.225 E(VDW )=19.596 E(ELEC)=52.599 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=6.278 | | E(COUP)=0.000 E(CARB)=0.000 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)=-14042.232 E(kin)=9084.009 temperature=326.287 | | Etotal =-23126.240 grad(E)=27.560 E(BOND)=3146.905 E(ANGL)=2374.405 | | E(DIHE)=3911.933 E(IMPR)=493.501 E(VDW )=1557.114 E(ELEC)=-34703.220 | | E(HARM)=0.000 E(CDIH)=17.818 E(NCS )=0.000 E(NOE )=75.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=316.492 E(kin)=61.279 temperature=2.201 | | Etotal =289.817 grad(E)=0.305 E(BOND)=58.726 E(ANGL)=50.592 | | E(DIHE)=13.829 E(IMPR)=27.882 E(VDW )=82.390 E(ELEC)=246.339 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=7.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : 0.00197 0.00805 -0.01775 ang. mom. [amu A/ps] : 17248.26270 221884.74297 80227.63966 kin. ener. [Kcal/mol] : 0.21413 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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)=-14754.491 E(kin)=8399.938 temperature=301.716 | | Etotal =-23154.429 grad(E)=27.586 E(BOND)=3069.994 E(ANGL)=2425.622 | | E(DIHE)=3917.244 E(IMPR)=687.261 E(VDW )=1592.230 E(ELEC)=-34932.978 | | E(HARM)=0.000 E(CDIH)=16.214 E(NCS )=0.000 E(NOE )=69.983 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1146214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1146195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1146385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15631.528 E(kin)=8428.809 temperature=302.753 | | Etotal =-24060.336 grad(E)=26.724 E(BOND)=3002.595 E(ANGL)=2226.782 | | E(DIHE)=3893.684 E(IMPR)=459.975 E(VDW )=1671.310 E(ELEC)=-35426.833 | | E(HARM)=0.000 E(CDIH)=17.280 E(NCS )=0.000 E(NOE )=94.870 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15292.418 E(kin)=8460.532 temperature=303.892 | | Etotal =-23752.950 grad(E)=27.032 E(BOND)=3066.430 E(ANGL)=2285.142 | | E(DIHE)=3905.918 E(IMPR)=509.177 E(VDW )=1585.731 E(ELEC)=-35198.767 | | E(HARM)=0.000 E(CDIH)=19.538 E(NCS )=0.000 E(NOE )=73.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=280.915 E(kin)=63.466 temperature=2.280 | | Etotal =244.668 grad(E)=0.243 E(BOND)=33.205 E(ANGL)=63.571 | | E(DIHE)=12.070 E(IMPR)=38.498 E(VDW )=35.383 E(ELEC)=141.985 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=9.008 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1146474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1147144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1147945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1148535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15799.714 E(kin)=8318.917 temperature=298.806 | | Etotal =-24118.631 grad(E)=26.641 E(BOND)=2976.728 E(ANGL)=2324.628 | | E(DIHE)=3910.449 E(IMPR)=447.466 E(VDW )=1736.242 E(ELEC)=-35600.351 | | E(HARM)=0.000 E(CDIH)=13.806 E(NCS )=0.000 E(NOE )=72.401 | | 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)=-15729.848 E(kin)=8369.696 temperature=300.630 | | Etotal =-24099.544 grad(E)=26.698 E(BOND)=3035.351 E(ANGL)=2229.311 | | E(DIHE)=3912.982 E(IMPR)=454.075 E(VDW )=1676.201 E(ELEC)=-35508.707 | | E(HARM)=0.000 E(CDIH)=16.299 E(NCS )=0.000 E(NOE )=84.942 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.400 E(kin)=33.716 temperature=1.211 | | Etotal =48.673 grad(E)=0.130 E(BOND)=37.938 E(ANGL)=29.872 | | E(DIHE)=8.865 E(IMPR)=16.244 E(VDW )=34.455 E(ELEC)=44.032 | | E(HARM)=0.000 E(CDIH)=3.975 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)=-15511.133 E(kin)=8415.114 temperature=302.261 | | Etotal =-23926.247 grad(E)=26.865 E(BOND)=3050.891 E(ANGL)=2257.227 | | E(DIHE)=3909.450 E(IMPR)=481.626 E(VDW )=1630.966 E(ELEC)=-35353.737 | | E(HARM)=0.000 E(CDIH)=17.919 E(NCS )=0.000 E(NOE )=79.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=296.971 E(kin)=68.155 temperature=2.448 | | Etotal =247.280 grad(E)=0.257 E(BOND)=38.890 E(ANGL)=56.974 | | E(DIHE)=11.163 E(IMPR)=40.398 E(VDW )=57.147 E(ELEC)=187.256 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=9.465 | | 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 1149200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1149794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1150742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15977.402 E(kin)=8344.906 temperature=299.739 | | Etotal =-24322.308 grad(E)=26.674 E(BOND)=3033.991 E(ANGL)=2230.689 | | E(DIHE)=3904.589 E(IMPR)=440.686 E(VDW )=1715.889 E(ELEC)=-35738.365 | | E(HARM)=0.000 E(CDIH)=17.977 E(NCS )=0.000 E(NOE )=72.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15939.869 E(kin)=8375.100 temperature=300.824 | | Etotal =-24314.969 grad(E)=26.511 E(BOND)=3011.772 E(ANGL)=2220.844 | | E(DIHE)=3925.834 E(IMPR)=442.416 E(VDW )=1755.942 E(ELEC)=-35756.473 | | E(HARM)=0.000 E(CDIH)=15.509 E(NCS )=0.000 E(NOE )=69.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.920 E(kin)=48.385 temperature=1.738 | | Etotal =81.858 grad(E)=0.138 E(BOND)=37.084 E(ANGL)=33.236 | | E(DIHE)=11.961 E(IMPR)=13.556 E(VDW )=28.748 E(ELEC)=86.520 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=3.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15654.045 E(kin)=8401.776 temperature=301.782 | | Etotal =-24055.821 grad(E)=26.747 E(BOND)=3037.851 E(ANGL)=2245.099 | | E(DIHE)=3914.911 E(IMPR)=468.556 E(VDW )=1672.625 E(ELEC)=-35487.982 | | E(HARM)=0.000 E(CDIH)=17.115 E(NCS )=0.000 E(NOE )=76.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=319.625 E(kin)=65.061 temperature=2.337 | | Etotal =276.726 grad(E)=0.280 E(BOND)=42.506 E(ANGL)=53.164 | | E(DIHE)=13.799 E(IMPR)=38.612 E(VDW )=76.965 E(ELEC)=248.828 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=9.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1151291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1153213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16140.796 E(kin)=8349.892 temperature=299.918 | | Etotal =-24490.688 grad(E)=26.506 E(BOND)=3015.070 E(ANGL)=2248.964 | | E(DIHE)=3892.090 E(IMPR)=434.853 E(VDW )=1817.032 E(ELEC)=-36001.630 | | E(HARM)=0.000 E(CDIH)=21.571 E(NCS )=0.000 E(NOE )=81.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16063.338 E(kin)=8373.211 temperature=300.756 | | Etotal =-24436.549 grad(E)=26.373 E(BOND)=2995.155 E(ANGL)=2213.608 | | E(DIHE)=3906.231 E(IMPR)=440.950 E(VDW )=1742.406 E(ELEC)=-35831.493 | | E(HARM)=0.000 E(CDIH)=16.929 E(NCS )=0.000 E(NOE )=79.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.026 E(kin)=44.670 temperature=1.604 | | Etotal =53.018 grad(E)=0.190 E(BOND)=44.999 E(ANGL)=35.063 | | E(DIHE)=9.858 E(IMPR)=15.147 E(VDW )=29.933 E(ELEC)=74.788 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=3.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15756.368 E(kin)=8394.635 temperature=301.526 | | Etotal =-24151.003 grad(E)=26.653 E(BOND)=3027.177 E(ANGL)=2237.226 | | E(DIHE)=3912.741 E(IMPR)=461.654 E(VDW )=1690.070 E(ELEC)=-35573.860 | | E(HARM)=0.000 E(CDIH)=17.069 E(NCS )=0.000 E(NOE )=76.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=329.094 E(kin)=61.859 temperature=2.222 | | Etotal =292.087 grad(E)=0.306 E(BOND)=46.937 E(ANGL)=51.118 | | E(DIHE)=13.463 E(IMPR)=36.310 E(VDW )=74.697 E(ELEC)=264.499 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=8.426 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : 0.01379 -0.01496 -0.00935 ang. mom. [amu A/ps] : 62521.72793 -48045.09982-240958.31406 kin. ener. [Kcal/mol] : 0.27990 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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)=-16777.852 E(kin)=7548.383 temperature=271.129 | | Etotal =-24326.235 grad(E)=26.726 E(BOND)=2972.379 E(ANGL)=2317.825 | | E(DIHE)=3892.090 E(IMPR)=573.137 E(VDW )=1817.032 E(ELEC)=-36001.630 | | E(HARM)=0.000 E(CDIH)=21.571 E(NCS )=0.000 E(NOE )=81.361 | | 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 1154163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1154375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1154530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17429.285 E(kin)=7774.273 temperature=279.243 | | Etotal =-25203.558 grad(E)=25.535 E(BOND)=2851.320 E(ANGL)=2001.633 | | E(DIHE)=3915.608 E(IMPR)=430.652 E(VDW )=1789.431 E(ELEC)=-36276.765 | | E(HARM)=0.000 E(CDIH)=15.044 E(NCS )=0.000 E(NOE )=69.520 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17162.267 E(kin)=7739.530 temperature=277.995 | | Etotal =-24901.796 grad(E)=25.961 E(BOND)=2891.539 E(ANGL)=2117.073 | | E(DIHE)=3902.811 E(IMPR)=452.178 E(VDW )=1791.001 E(ELEC)=-36145.686 | | E(HARM)=0.000 E(CDIH)=15.756 E(NCS )=0.000 E(NOE )=73.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=201.423 E(kin)=50.630 temperature=1.819 | | Etotal =178.987 grad(E)=0.239 E(BOND)=42.796 E(ANGL)=64.983 | | E(DIHE)=8.794 E(IMPR)=28.663 E(VDW )=14.372 E(ELEC)=101.096 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=3.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1155780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17596.298 E(kin)=7661.637 temperature=275.197 | | Etotal =-25257.935 grad(E)=25.472 E(BOND)=2838.667 E(ANGL)=2006.390 | | E(DIHE)=3929.313 E(IMPR)=442.024 E(VDW )=1944.000 E(ELEC)=-36499.755 | | E(HARM)=0.000 E(CDIH)=14.943 E(NCS )=0.000 E(NOE )=66.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17515.468 E(kin)=7673.380 temperature=275.619 | | Etotal =-25188.848 grad(E)=25.675 E(BOND)=2861.158 E(ANGL)=2058.885 | | E(DIHE)=3923.077 E(IMPR)=428.468 E(VDW )=1850.596 E(ELEC)=-36396.476 | | E(HARM)=0.000 E(CDIH)=14.800 E(NCS )=0.000 E(NOE )=70.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.612 E(kin)=37.323 temperature=1.341 | | Etotal =62.474 grad(E)=0.212 E(BOND)=33.737 E(ANGL)=35.434 | | E(DIHE)=6.258 E(IMPR)=13.468 E(VDW )=48.437 E(ELEC)=103.714 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=2.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17338.867 E(kin)=7706.455 temperature=276.807 | | Etotal =-25045.322 grad(E)=25.818 E(BOND)=2876.348 E(ANGL)=2087.979 | | E(DIHE)=3912.944 E(IMPR)=440.323 E(VDW )=1820.799 E(ELEC)=-36271.081 | | E(HARM)=0.000 E(CDIH)=15.278 E(NCS )=0.000 E(NOE )=72.088 | | 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 100 steps ----------------------- | E(kin)+E(total)=229.574 E(kin)=55.427 temperature=1.991 | | Etotal =196.391 grad(E)=0.267 E(BOND)=41.420 E(ANGL)=59.880 | | E(DIHE)=12.685 E(IMPR)=25.338 E(VDW )=46.521 E(ELEC)=161.902 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=3.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1157114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1157998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17733.384 E(kin)=7675.452 temperature=275.693 | | Etotal =-25408.837 grad(E)=25.530 E(BOND)=2824.947 E(ANGL)=2021.051 | | E(DIHE)=3897.538 E(IMPR)=429.690 E(VDW )=1928.785 E(ELEC)=-36613.084 | | E(HARM)=0.000 E(CDIH)=17.700 E(NCS )=0.000 E(NOE )=84.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17673.111 E(kin)=7674.091 temperature=275.644 | | Etotal =-25347.202 grad(E)=25.530 E(BOND)=2846.329 E(ANGL)=2040.551 | | E(DIHE)=3902.027 E(IMPR)=425.749 E(VDW )=1925.299 E(ELEC)=-36575.681 | | E(HARM)=0.000 E(CDIH)=15.470 E(NCS )=0.000 E(NOE )=73.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.170 E(kin)=32.057 temperature=1.151 | | Etotal =55.110 grad(E)=0.166 E(BOND)=33.358 E(ANGL)=28.260 | | E(DIHE)=9.178 E(IMPR)=14.225 E(VDW )=35.764 E(ELEC)=57.807 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=6.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17450.282 E(kin)=7695.667 temperature=276.419 | | Etotal =-25145.949 grad(E)=25.722 E(BOND)=2866.342 E(ANGL)=2072.170 | | E(DIHE)=3909.305 E(IMPR)=435.465 E(VDW )=1855.632 E(ELEC)=-36372.614 | | E(HARM)=0.000 E(CDIH)=15.342 E(NCS )=0.000 E(NOE )=72.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=246.579 E(kin)=51.219 temperature=1.840 | | Etotal =216.741 grad(E)=0.274 E(BOND)=41.412 E(ANGL)=56.183 | | E(DIHE)=12.722 E(IMPR)=23.295 E(VDW )=65.543 E(ELEC)=198.007 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=4.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1160787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17711.495 E(kin)=7625.950 temperature=273.915 | | Etotal =-25337.445 grad(E)=25.706 E(BOND)=2839.927 E(ANGL)=2053.277 | | E(DIHE)=3912.496 E(IMPR)=437.568 E(VDW )=1837.055 E(ELEC)=-36504.942 | | E(HARM)=0.000 E(CDIH)=18.516 E(NCS )=0.000 E(NOE )=68.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17739.390 E(kin)=7653.292 temperature=274.897 | | Etotal =-25392.682 grad(E)=25.487 E(BOND)=2845.299 E(ANGL)=2029.293 | | E(DIHE)=3911.939 E(IMPR)=441.082 E(VDW )=1875.643 E(ELEC)=-36578.646 | | E(HARM)=0.000 E(CDIH)=15.688 E(NCS )=0.000 E(NOE )=67.020 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.853 E(kin)=34.975 temperature=1.256 | | Etotal =39.888 grad(E)=0.150 E(BOND)=32.127 E(ANGL)=25.757 | | E(DIHE)=8.245 E(IMPR)=10.005 E(VDW )=22.901 E(ELEC)=38.657 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=6.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17522.559 E(kin)=7685.073 temperature=276.039 | | Etotal =-25207.632 grad(E)=25.663 E(BOND)=2861.081 E(ANGL)=2061.451 | | E(DIHE)=3909.964 E(IMPR)=436.869 E(VDW )=1860.635 E(ELEC)=-36424.122 | | E(HARM)=0.000 E(CDIH)=15.429 E(NCS )=0.000 E(NOE )=71.062 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=247.733 E(kin)=51.089 temperature=1.835 | | Etotal =216.898 grad(E)=0.269 E(BOND)=40.339 E(ANGL)=53.646 | | E(DIHE)=11.818 E(IMPR)=20.927 E(VDW )=58.550 E(ELEC)=194.263 | | E(HARM)=0.000 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=5.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : 0.01229 -0.02274 -0.03713 ang. mom. [amu A/ps] : 303062.24501 6854.17701 9014.24571 kin. ener. [Kcal/mol] : 1.14234 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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)=-18162.173 E(kin)=7019.889 temperature=252.146 | | Etotal =-25182.062 grad(E)=26.009 E(BOND)=2798.624 E(ANGL)=2115.765 | | E(DIHE)=3912.496 E(IMPR)=571.767 E(VDW )=1837.055 E(ELEC)=-36504.942 | | E(HARM)=0.000 E(CDIH)=18.516 E(NCS )=0.000 E(NOE )=68.657 | | 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 1163094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19111.033 E(kin)=6982.216 temperature=250.793 | | Etotal =-26093.249 grad(E)=25.002 E(BOND)=2656.866 E(ANGL)=1939.569 | | E(DIHE)=3889.407 E(IMPR)=421.826 E(VDW )=1922.439 E(ELEC)=-37014.529 | | E(HARM)=0.000 E(CDIH)=15.506 E(NCS )=0.000 E(NOE )=75.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18725.419 E(kin)=7075.903 temperature=254.158 | | Etotal =-25801.322 grad(E)=25.056 E(BOND)=2749.756 E(ANGL)=1956.361 | | E(DIHE)=3911.339 E(IMPR)=427.057 E(VDW )=1799.492 E(ELEC)=-36727.930 | | E(HARM)=0.000 E(CDIH)=14.818 E(NCS )=0.000 E(NOE )=67.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=270.232 E(kin)=64.007 temperature=2.299 | | Etotal =236.183 grad(E)=0.332 E(BOND)=42.265 E(ANGL)=55.234 | | E(DIHE)=7.390 E(IMPR)=31.822 E(VDW )=57.538 E(ELEC)=188.394 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=3.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1164327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19342.922 E(kin)=6989.410 temperature=251.051 | | Etotal =-26332.331 grad(E)=24.664 E(BOND)=2672.961 E(ANGL)=1899.551 | | E(DIHE)=3913.498 E(IMPR)=383.360 E(VDW )=2008.170 E(ELEC)=-37281.795 | | E(HARM)=0.000 E(CDIH)=12.099 E(NCS )=0.000 E(NOE )=59.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19226.947 E(kin)=6988.365 temperature=251.014 | | Etotal =-26215.312 grad(E)=24.626 E(BOND)=2716.715 E(ANGL)=1890.259 | | E(DIHE)=3900.081 E(IMPR)=396.250 E(VDW )=1974.290 E(ELEC)=-37174.042 | | E(HARM)=0.000 E(CDIH)=14.472 E(NCS )=0.000 E(NOE )=66.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.245 E(kin)=41.237 temperature=1.481 | | Etotal =78.597 grad(E)=0.247 E(BOND)=41.354 E(ANGL)=29.505 | | E(DIHE)=8.815 E(IMPR)=15.299 E(VDW )=29.498 E(ELEC)=93.553 | | E(HARM)=0.000 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=9.414 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18976.183 E(kin)=7032.134 temperature=252.586 | | Etotal =-26008.317 grad(E)=24.841 E(BOND)=2733.235 E(ANGL)=1923.310 | | E(DIHE)=3905.710 E(IMPR)=411.654 E(VDW )=1886.891 E(ELEC)=-36950.986 | | E(HARM)=0.000 E(CDIH)=14.645 E(NCS )=0.000 E(NOE )=67.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=318.426 E(kin)=69.386 temperature=2.492 | | Etotal =271.711 grad(E)=0.363 E(BOND)=44.957 E(ANGL)=55.254 | | E(DIHE)=9.891 E(IMPR)=29.336 E(VDW )=98.636 E(ELEC)=268.097 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=7.164 | | 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 1167542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19432.193 E(kin)=7021.517 temperature=252.205 | | Etotal =-26453.710 grad(E)=24.144 E(BOND)=2623.285 E(ANGL)=1894.217 | | E(DIHE)=3892.469 E(IMPR)=402.689 E(VDW )=2080.347 E(ELEC)=-37416.627 | | E(HARM)=0.000 E(CDIH)=10.296 E(NCS )=0.000 E(NOE )=59.614 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19398.037 E(kin)=6970.680 temperature=250.379 | | Etotal =-26368.717 grad(E)=24.460 E(BOND)=2690.450 E(ANGL)=1883.588 | | E(DIHE)=3917.859 E(IMPR)=396.600 E(VDW )=2063.442 E(ELEC)=-37399.534 | | E(HARM)=0.000 E(CDIH)=13.731 E(NCS )=0.000 E(NOE )=65.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.189 E(kin)=33.124 temperature=1.190 | | Etotal =35.873 grad(E)=0.179 E(BOND)=37.705 E(ANGL)=27.410 | | E(DIHE)=10.785 E(IMPR)=11.088 E(VDW )=35.991 E(ELEC)=61.481 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=4.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19116.801 E(kin)=7011.649 temperature=251.850 | | Etotal =-26128.450 grad(E)=24.714 E(BOND)=2718.974 E(ANGL)=1910.069 | | E(DIHE)=3909.760 E(IMPR)=406.636 E(VDW )=1945.741 E(ELEC)=-37100.502 | | E(HARM)=0.000 E(CDIH)=14.340 E(NCS )=0.000 E(NOE )=66.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=327.478 E(kin)=66.442 temperature=2.387 | | Etotal =280.198 grad(E)=0.362 E(BOND)=47.203 E(ANGL)=51.346 | | E(DIHE)=11.696 E(IMPR)=25.789 E(VDW )=117.663 E(ELEC)=306.411 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=6.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1171657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19450.594 E(kin)=7027.431 temperature=252.417 | | Etotal =-26478.026 grad(E)=24.117 E(BOND)=2616.276 E(ANGL)=1882.958 | | E(DIHE)=3903.513 E(IMPR)=405.347 E(VDW )=2032.195 E(ELEC)=-37408.252 | | E(HARM)=0.000 E(CDIH)=20.487 E(NCS )=0.000 E(NOE )=69.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19460.015 E(kin)=6962.440 temperature=250.083 | | Etotal =-26422.455 grad(E)=24.386 E(BOND)=2678.285 E(ANGL)=1911.227 | | E(DIHE)=3891.126 E(IMPR)=406.135 E(VDW )=2052.686 E(ELEC)=-37442.786 | | E(HARM)=0.000 E(CDIH)=15.497 E(NCS )=0.000 E(NOE )=65.376 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.479 E(kin)=38.520 temperature=1.384 | | Etotal =43.650 grad(E)=0.142 E(BOND)=39.307 E(ANGL)=31.078 | | E(DIHE)=8.948 E(IMPR)=11.033 E(VDW )=25.551 E(ELEC)=43.238 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=5.508 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19202.605 E(kin)=6999.347 temperature=251.408 | | Etotal =-26201.951 grad(E)=24.632 E(BOND)=2708.802 E(ANGL)=1910.359 | | E(DIHE)=3905.102 E(IMPR)=406.511 E(VDW )=1972.477 E(ELEC)=-37186.073 | | E(HARM)=0.000 E(CDIH)=14.629 E(NCS )=0.000 E(NOE )=66.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=320.479 E(kin)=64.311 temperature=2.310 | | Etotal =274.894 grad(E)=0.351 E(BOND)=48.660 E(ANGL)=47.107 | | E(DIHE)=13.701 E(IMPR)=23.006 E(VDW )=112.655 E(ELEC)=304.713 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=6.352 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : -0.01892 -0.00007 -0.00353 ang. mom. [amu A/ps] : 251975.15528 152834.52673 256815.23388 kin. ener. [Kcal/mol] : 0.20674 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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)=-20055.374 E(kin)=6270.431 temperature=225.227 | | Etotal =-26325.804 grad(E)=24.627 E(BOND)=2580.333 E(ANGL)=1944.109 | | E(DIHE)=3903.513 E(IMPR)=532.360 E(VDW )=2032.195 E(ELEC)=-37408.252 | | E(HARM)=0.000 E(CDIH)=20.487 E(NCS )=0.000 E(NOE )=69.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1174739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20861.898 E(kin)=6329.344 temperature=227.343 | | Etotal =-27191.242 grad(E)=23.551 E(BOND)=2538.245 E(ANGL)=1760.104 | | E(DIHE)=3921.464 E(IMPR)=377.824 E(VDW )=1975.947 E(ELEC)=-37843.851 | | E(HARM)=0.000 E(CDIH)=7.551 E(NCS )=0.000 E(NOE )=71.475 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20504.380 E(kin)=6363.775 temperature=228.579 | | Etotal =-26868.155 grad(E)=23.973 E(BOND)=2588.085 E(ANGL)=1792.005 | | E(DIHE)=3912.471 E(IMPR)=407.045 E(VDW )=1976.817 E(ELEC)=-37629.257 | | E(HARM)=0.000 E(CDIH)=14.959 E(NCS )=0.000 E(NOE )=69.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=255.299 E(kin)=40.771 temperature=1.464 | | Etotal =236.493 grad(E)=0.285 E(BOND)=47.672 E(ANGL)=46.014 | | E(DIHE)=6.732 E(IMPR)=25.572 E(VDW )=39.587 E(ELEC)=131.002 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=5.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1175296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21041.817 E(kin)=6274.272 temperature=225.365 | | Etotal =-27316.090 grad(E)=23.443 E(BOND)=2516.705 E(ANGL)=1723.710 | | E(DIHE)=3904.340 E(IMPR)=385.647 E(VDW )=2236.787 E(ELEC)=-38151.755 | | E(HARM)=0.000 E(CDIH)=15.875 E(NCS )=0.000 E(NOE )=52.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20977.774 E(kin)=6284.714 temperature=225.740 | | Etotal =-27262.488 grad(E)=23.551 E(BOND)=2553.502 E(ANGL)=1722.585 | | E(DIHE)=3921.684 E(IMPR)=384.622 E(VDW )=2110.570 E(ELEC)=-38037.097 | | E(HARM)=0.000 E(CDIH)=14.607 E(NCS )=0.000 E(NOE )=67.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.891 E(kin)=31.461 temperature=1.130 | | Etotal =44.297 grad(E)=0.166 E(BOND)=44.462 E(ANGL)=24.935 | | E(DIHE)=5.909 E(IMPR)=11.981 E(VDW )=71.183 E(ELEC)=93.314 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=7.352 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20741.077 E(kin)=6324.244 temperature=227.159 | | Etotal =-27065.321 grad(E)=23.762 E(BOND)=2570.794 E(ANGL)=1757.295 | | E(DIHE)=3917.077 E(IMPR)=395.834 E(VDW )=2043.694 E(ELEC)=-37833.177 | | E(HARM)=0.000 E(CDIH)=14.783 E(NCS )=0.000 E(NOE )=68.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=299.369 E(kin)=53.746 temperature=1.931 | | Etotal =260.423 grad(E)=0.315 E(BOND)=49.232 E(ANGL)=50.738 | | E(DIHE)=7.832 E(IMPR)=22.900 E(VDW )=88.259 E(ELEC)=233.490 | | E(HARM)=0.000 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=6.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1177186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21159.566 E(kin)=6267.729 temperature=225.130 | | Etotal =-27427.295 grad(E)=23.410 E(BOND)=2490.583 E(ANGL)=1703.924 | | E(DIHE)=3904.588 E(IMPR)=371.405 E(VDW )=2266.829 E(ELEC)=-38243.941 | | E(HARM)=0.000 E(CDIH)=9.100 E(NCS )=0.000 E(NOE )=70.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21116.942 E(kin)=6278.675 temperature=225.523 | | Etotal =-27395.617 grad(E)=23.423 E(BOND)=2547.178 E(ANGL)=1707.587 | | E(DIHE)=3911.355 E(IMPR)=381.742 E(VDW )=2242.284 E(ELEC)=-38262.402 | | E(HARM)=0.000 E(CDIH)=11.923 E(NCS )=0.000 E(NOE )=64.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.374 E(kin)=30.333 temperature=1.090 | | Etotal =42.389 grad(E)=0.130 E(BOND)=37.792 E(ANGL)=22.503 | | E(DIHE)=7.132 E(IMPR)=15.645 E(VDW )=21.107 E(ELEC)=40.408 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=5.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20866.366 E(kin)=6309.054 temperature=226.614 | | Etotal =-27175.420 grad(E)=23.649 E(BOND)=2562.922 E(ANGL)=1740.726 | | E(DIHE)=3915.170 E(IMPR)=391.136 E(VDW )=2109.890 E(ELEC)=-37976.252 | | E(HARM)=0.000 E(CDIH)=13.830 E(NCS )=0.000 E(NOE )=67.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=302.752 E(kin)=51.903 temperature=1.864 | | Etotal =264.680 grad(E)=0.312 E(BOND)=47.073 E(ANGL)=49.336 | | E(DIHE)=8.070 E(IMPR)=21.802 E(VDW )=118.767 E(ELEC)=278.981 | | E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=6.523 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1180473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21183.885 E(kin)=6257.433 temperature=224.760 | | Etotal =-27441.318 grad(E)=23.482 E(BOND)=2505.770 E(ANGL)=1712.575 | | E(DIHE)=3904.970 E(IMPR)=407.530 E(VDW )=2208.393 E(ELEC)=-38262.844 | | E(HARM)=0.000 E(CDIH)=15.494 E(NCS )=0.000 E(NOE )=66.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21203.008 E(kin)=6267.747 temperature=225.130 | | Etotal =-27470.755 grad(E)=23.332 E(BOND)=2535.115 E(ANGL)=1710.351 | | E(DIHE)=3913.847 E(IMPR)=377.651 E(VDW )=2243.099 E(ELEC)=-38326.089 | | E(HARM)=0.000 E(CDIH)=12.698 E(NCS )=0.000 E(NOE )=62.574 | | 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)=22.915 E(kin)=26.138 temperature=0.939 | | Etotal =29.694 grad(E)=0.101 E(BOND)=34.345 E(ANGL)=19.974 | | E(DIHE)=6.577 E(IMPR)=15.145 E(VDW )=36.907 E(ELEC)=50.379 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=2.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20950.526 E(kin)=6298.728 temperature=226.243 | | Etotal =-27249.254 grad(E)=23.570 E(BOND)=2555.970 E(ANGL)=1733.132 | | E(DIHE)=3914.839 E(IMPR)=387.765 E(VDW )=2143.192 E(ELEC)=-38063.711 | | E(HARM)=0.000 E(CDIH)=13.547 E(NCS )=0.000 E(NOE )=66.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=300.207 E(kin)=50.112 temperature=1.800 | | Etotal =262.900 grad(E)=0.307 E(BOND)=45.845 E(ANGL)=45.807 | | E(DIHE)=7.745 E(IMPR)=21.165 E(VDW )=119.360 E(ELEC)=286.277 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=6.142 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : 0.00762 -0.00794 0.00038 ang. mom. [amu A/ps] : -32955.66009-411002.90686 162235.68502 kin. ener. [Kcal/mol] : 0.06764 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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)=-21870.487 E(kin)=5519.569 temperature=198.256 | | Etotal =-27390.056 grad(E)=23.629 E(BOND)=2471.775 E(ANGL)=1768.824 | | E(DIHE)=3904.970 E(IMPR)=436.538 E(VDW )=2208.393 E(ELEC)=-38262.844 | | E(HARM)=0.000 E(CDIH)=15.494 E(NCS )=0.000 E(NOE )=66.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1184449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22523.794 E(kin)=5596.643 temperature=201.025 | | Etotal =-28120.437 grad(E)=22.694 E(BOND)=2376.328 E(ANGL)=1618.747 | | E(DIHE)=3895.015 E(IMPR)=343.788 E(VDW )=2356.464 E(ELEC)=-38787.915 | | E(HARM)=0.000 E(CDIH)=14.056 E(NCS )=0.000 E(NOE )=63.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22282.475 E(kin)=5648.992 temperature=202.905 | | Etotal =-27931.467 grad(E)=22.851 E(BOND)=2440.702 E(ANGL)=1638.595 | | E(DIHE)=3902.742 E(IMPR)=366.669 E(VDW )=2253.360 E(ELEC)=-38608.572 | | E(HARM)=0.000 E(CDIH)=13.462 E(NCS )=0.000 E(NOE )=61.574 | | 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)=217.353 E(kin)=54.714 temperature=1.965 | | Etotal =185.240 grad(E)=0.271 E(BOND)=33.317 E(ANGL)=40.746 | | E(DIHE)=4.319 E(IMPR)=19.456 E(VDW )=69.372 E(ELEC)=182.922 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=4.096 | | 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 1185470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22799.488 E(kin)=5548.947 temperature=199.312 | | Etotal =-28348.435 grad(E)=22.568 E(BOND)=2356.726 E(ANGL)=1547.459 | | E(DIHE)=3902.400 E(IMPR)=379.700 E(VDW )=2389.694 E(ELEC)=-38990.608 | | E(HARM)=0.000 E(CDIH)=12.755 E(NCS )=0.000 E(NOE )=53.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22667.594 E(kin)=5601.262 temperature=201.191 | | Etotal =-28268.857 grad(E)=22.457 E(BOND)=2407.337 E(ANGL)=1569.586 | | E(DIHE)=3900.097 E(IMPR)=356.701 E(VDW )=2401.523 E(ELEC)=-38980.492 | | E(HARM)=0.000 E(CDIH)=12.141 E(NCS )=0.000 E(NOE )=64.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.717 E(kin)=30.980 temperature=1.113 | | Etotal =94.795 grad(E)=0.175 E(BOND)=34.741 E(ANGL)=25.442 | | E(DIHE)=4.737 E(IMPR)=13.724 E(VDW )=29.181 E(ELEC)=52.710 | | E(HARM)=0.000 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=6.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22475.035 E(kin)=5625.127 temperature=202.048 | | Etotal =-28100.162 grad(E)=22.654 E(BOND)=2424.019 E(ANGL)=1604.091 | | E(DIHE)=3901.420 E(IMPR)=361.685 E(VDW )=2327.442 E(ELEC)=-38794.532 | | E(HARM)=0.000 E(CDIH)=12.802 E(NCS )=0.000 E(NOE )=62.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=254.948 E(kin)=50.460 temperature=1.812 | | Etotal =223.848 grad(E)=0.301 E(BOND)=37.905 E(ANGL)=48.418 | | E(DIHE)=4.722 E(IMPR)=17.558 E(VDW )=91.215 E(ELEC)=229.566 | | E(HARM)=0.000 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=5.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1188302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22932.202 E(kin)=5570.581 temperature=200.089 | | Etotal =-28502.782 grad(E)=22.285 E(BOND)=2347.852 E(ANGL)=1579.105 | | E(DIHE)=3907.668 E(IMPR)=351.796 E(VDW )=2246.016 E(ELEC)=-39007.332 | | E(HARM)=0.000 E(CDIH)=9.603 E(NCS )=0.000 E(NOE )=62.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22844.475 E(kin)=5584.867 temperature=200.602 | | Etotal =-28429.342 grad(E)=22.275 E(BOND)=2376.443 E(ANGL)=1548.579 | | E(DIHE)=3914.455 E(IMPR)=354.551 E(VDW )=2334.624 E(ELEC)=-39027.758 | | E(HARM)=0.000 E(CDIH)=10.676 E(NCS )=0.000 E(NOE )=59.087 | | 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)=43.021 E(kin)=28.012 temperature=1.006 | | Etotal =57.676 grad(E)=0.172 E(BOND)=36.976 E(ANGL)=25.419 | | E(DIHE)=5.226 E(IMPR)=9.736 E(VDW )=50.972 E(ELEC)=28.325 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=5.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22598.182 E(kin)=5611.707 temperature=201.566 | | Etotal =-28209.889 grad(E)=22.528 E(BOND)=2408.160 E(ANGL)=1585.587 | | E(DIHE)=3905.765 E(IMPR)=359.307 E(VDW )=2329.836 E(ELEC)=-38872.274 | | E(HARM)=0.000 E(CDIH)=12.093 E(NCS )=0.000 E(NOE )=61.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=272.543 E(kin)=48.158 temperature=1.730 | | Etotal =242.062 grad(E)=0.320 E(BOND)=43.779 E(ANGL)=49.629 | | E(DIHE)=7.857 E(IMPR)=15.761 E(VDW )=80.151 E(ELEC)=217.919 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=5.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1191686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22932.007 E(kin)=5601.051 temperature=201.183 | | Etotal =-28533.058 grad(E)=22.058 E(BOND)=2412.049 E(ANGL)=1552.269 | | E(DIHE)=3919.674 E(IMPR)=364.450 E(VDW )=2352.897 E(ELEC)=-39199.523 | | E(HARM)=0.000 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=58.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22897.628 E(kin)=5568.392 temperature=200.010 | | Etotal =-28466.020 grad(E)=22.204 E(BOND)=2373.568 E(ANGL)=1564.194 | | E(DIHE)=3918.847 E(IMPR)=350.678 E(VDW )=2286.458 E(ELEC)=-39032.018 | | E(HARM)=0.000 E(CDIH)=11.310 E(NCS )=0.000 E(NOE )=60.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.525 E(kin)=30.313 temperature=1.089 | | Etotal =36.123 grad(E)=0.120 E(BOND)=33.300 E(ANGL)=24.823 | | E(DIHE)=5.890 E(IMPR)=9.108 E(VDW )=29.468 E(ELEC)=63.576 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=3.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22673.043 E(kin)=5600.878 temperature=201.177 | | Etotal =-28273.922 grad(E)=22.447 E(BOND)=2399.512 E(ANGL)=1580.239 | | E(DIHE)=3909.036 E(IMPR)=357.150 E(VDW )=2318.991 E(ELEC)=-38912.210 | | E(HARM)=0.000 E(CDIH)=11.897 E(NCS )=0.000 E(NOE )=61.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=269.557 E(kin)=48.176 temperature=1.730 | | Etotal =237.849 grad(E)=0.316 E(BOND)=44.035 E(ANGL)=45.685 | | E(DIHE)=9.331 E(IMPR)=14.867 E(VDW )=73.404 E(ELEC)=203.499 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=5.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : 0.00691 -0.00117 0.01051 ang. mom. [amu A/ps] : 161137.07822 355634.91065 -29938.37453 kin. ener. [Kcal/mol] : 0.08899 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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)=-23654.583 E(kin)=4845.558 temperature=174.047 | | Etotal =-28500.141 grad(E)=22.110 E(BOND)=2379.897 E(ANGL)=1604.298 | | E(DIHE)=3919.674 E(IMPR)=377.489 E(VDW )=2352.897 E(ELEC)=-39199.523 | | E(HARM)=0.000 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=58.693 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1196500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24327.356 E(kin)=4883.719 temperature=175.418 | | Etotal =-29211.075 grad(E)=21.096 E(BOND)=2293.191 E(ANGL)=1438.241 | | E(DIHE)=3910.106 E(IMPR)=321.084 E(VDW )=2463.768 E(ELEC)=-39704.954 | | E(HARM)=0.000 E(CDIH)=12.144 E(NCS )=0.000 E(NOE )=55.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24046.144 E(kin)=4955.023 temperature=177.979 | | Etotal =-29001.168 grad(E)=21.168 E(BOND)=2272.432 E(ANGL)=1455.785 | | E(DIHE)=3916.135 E(IMPR)=331.073 E(VDW )=2310.839 E(ELEC)=-39358.614 | | E(HARM)=0.000 E(CDIH)=10.961 E(NCS )=0.000 E(NOE )=60.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=198.987 E(kin)=38.243 temperature=1.374 | | Etotal =175.951 grad(E)=0.288 E(BOND)=29.280 E(ANGL)=44.725 | | E(DIHE)=6.264 E(IMPR)=12.239 E(VDW )=73.954 E(ELEC)=170.079 | | E(HARM)=0.000 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=4.311 | | 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 1197861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24424.236 E(kin)=4927.015 temperature=176.973 | | Etotal =-29351.250 grad(E)=20.652 E(BOND)=2257.672 E(ANGL)=1386.671 | | E(DIHE)=3913.366 E(IMPR)=322.302 E(VDW )=2530.024 E(ELEC)=-39832.363 | | E(HARM)=0.000 E(CDIH)=12.578 E(NCS )=0.000 E(NOE )=58.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24393.811 E(kin)=4883.765 temperature=175.419 | | Etotal =-29277.577 grad(E)=20.813 E(BOND)=2249.182 E(ANGL)=1400.929 | | E(DIHE)=3926.256 E(IMPR)=320.644 E(VDW )=2526.997 E(ELEC)=-39768.473 | | E(HARM)=0.000 E(CDIH)=10.862 E(NCS )=0.000 E(NOE )=56.027 | | 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)=25.619 E(kin)=17.274 temperature=0.620 | | Etotal =26.456 grad(E)=0.125 E(BOND)=18.299 E(ANGL)=17.872 | | E(DIHE)=8.518 E(IMPR)=10.390 E(VDW )=13.340 E(ELEC)=29.806 | | E(HARM)=0.000 E(CDIH)=1.949 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 100 steps ----------------------------- | E(kin)+E(total)=-24219.978 E(kin)=4919.394 temperature=176.699 | | Etotal =-29139.372 grad(E)=20.990 E(BOND)=2260.807 E(ANGL)=1428.357 | | E(DIHE)=3921.196 E(IMPR)=325.859 E(VDW )=2418.918 E(ELEC)=-39563.544 | | E(HARM)=0.000 E(CDIH)=10.911 E(NCS )=0.000 E(NOE )=58.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=224.375 E(kin)=46.367 temperature=1.665 | | Etotal =186.895 grad(E)=0.284 E(BOND)=27.041 E(ANGL)=43.729 | | E(DIHE)=9.028 E(IMPR)=12.492 E(VDW )=120.435 E(ELEC)=238.545 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=4.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1200588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24528.235 E(kin)=4857.965 temperature=174.492 | | Etotal =-29386.200 grad(E)=20.830 E(BOND)=2279.755 E(ANGL)=1393.008 | | E(DIHE)=3898.345 E(IMPR)=318.688 E(VDW )=2558.589 E(ELEC)=-39915.179 | | E(HARM)=0.000 E(CDIH)=15.777 E(NCS )=0.000 E(NOE )=64.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24507.883 E(kin)=4883.997 temperature=175.427 | | Etotal =-29391.880 grad(E)=20.685 E(BOND)=2239.573 E(ANGL)=1391.315 | | E(DIHE)=3902.546 E(IMPR)=310.272 E(VDW )=2534.995 E(ELEC)=-39842.195 | | E(HARM)=0.000 E(CDIH)=12.443 E(NCS )=0.000 E(NOE )=59.171 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.435 E(kin)=18.344 temperature=0.659 | | Etotal =24.204 grad(E)=0.104 E(BOND)=23.395 E(ANGL)=16.704 | | E(DIHE)=7.778 E(IMPR)=7.779 E(VDW )=27.568 E(ELEC)=40.771 | | E(HARM)=0.000 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=7.615 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-24315.946 E(kin)=4907.595 temperature=176.275 | | Etotal =-29223.542 grad(E)=20.888 E(BOND)=2253.729 E(ANGL)=1416.010 | | E(DIHE)=3914.979 E(IMPR)=320.663 E(VDW )=2457.610 E(ELEC)=-39656.428 | | E(HARM)=0.000 E(CDIH)=11.422 E(NCS )=0.000 E(NOE )=58.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=228.718 E(kin)=42.707 temperature=1.534 | | Etotal =194.038 grad(E)=0.280 E(BOND)=27.751 E(ANGL)=40.899 | | E(DIHE)=12.320 E(IMPR)=13.349 E(VDW )=113.654 E(ELEC)=236.103 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=5.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1204249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1205611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1207240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24654.401 E(kin)=4884.286 temperature=175.438 | | Etotal =-29538.687 grad(E)=20.641 E(BOND)=2225.577 E(ANGL)=1419.550 | | E(DIHE)=3886.554 E(IMPR)=314.872 E(VDW )=2592.119 E(ELEC)=-40040.451 | | E(HARM)=0.000 E(CDIH)=10.719 E(NCS )=0.000 E(NOE )=52.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24569.032 E(kin)=4888.374 temperature=175.585 | | Etotal =-29457.406 grad(E)=20.600 E(BOND)=2236.515 E(ANGL)=1404.152 | | E(DIHE)=3891.979 E(IMPR)=319.715 E(VDW )=2560.002 E(ELEC)=-39937.882 | | E(HARM)=0.000 E(CDIH)=10.559 E(NCS )=0.000 E(NOE )=57.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.616 E(kin)=18.960 temperature=0.681 | | Etotal =50.053 grad(E)=0.127 E(BOND)=23.932 E(ANGL)=17.096 | | E(DIHE)=6.120 E(IMPR)=6.944 E(VDW )=19.090 E(ELEC)=50.828 | | E(HARM)=0.000 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=4.073 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-24379.218 E(kin)=4902.790 temperature=176.103 | | Etotal =-29282.008 grad(E)=20.816 E(BOND)=2249.426 E(ANGL)=1413.045 | | E(DIHE)=3909.229 E(IMPR)=320.426 E(VDW )=2483.208 E(ELEC)=-39726.791 | | E(HARM)=0.000 E(CDIH)=11.206 E(NCS )=0.000 E(NOE )=58.243 | | 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)=227.151 E(kin)=39.077 temperature=1.404 | | Etotal =197.786 grad(E)=0.280 E(BOND)=27.863 E(ANGL)=36.796 | | E(DIHE)=14.913 E(IMPR)=12.078 E(VDW )=108.374 E(ELEC)=239.390 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=5.235 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : -0.00430 -0.00410 0.02303 ang. mom. [amu A/ps] : 130998.51866 223152.32445 192774.79364 kin. ener. [Kcal/mol] : 0.31559 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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)=-25307.486 E(kin)=4183.539 temperature=150.268 | | Etotal =-29491.025 grad(E)=20.778 E(BOND)=2210.591 E(ANGL)=1470.457 | | E(DIHE)=3886.554 E(IMPR)=326.612 E(VDW )=2592.119 E(ELEC)=-40040.451 | | E(HARM)=0.000 E(CDIH)=10.719 E(NCS )=0.000 E(NOE )=52.373 | | 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 1207780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1208323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-25999.995 E(kin)=4226.598 temperature=151.814 | | Etotal =-30226.593 grad(E)=19.573 E(BOND)=2159.823 E(ANGL)=1221.974 | | E(DIHE)=3898.167 E(IMPR)=287.774 E(VDW )=2665.643 E(ELEC)=-40533.560 | | E(HARM)=0.000 E(CDIH)=10.996 E(NCS )=0.000 E(NOE )=62.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25701.421 E(kin)=4261.555 temperature=153.070 | | Etotal =-29962.976 grad(E)=19.900 E(BOND)=2140.929 E(ANGL)=1311.532 | | E(DIHE)=3895.573 E(IMPR)=299.256 E(VDW )=2598.546 E(ELEC)=-40277.677 | | E(HARM)=0.000 E(CDIH)=10.752 E(NCS )=0.000 E(NOE )=58.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=208.568 E(kin)=33.192 temperature=1.192 | | Etotal =189.886 grad(E)=0.271 E(BOND)=39.968 E(ANGL)=44.203 | | E(DIHE)=3.862 E(IMPR)=12.165 E(VDW )=25.523 E(ELEC)=146.028 | | E(HARM)=0.000 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=5.635 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1208679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1209726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-26099.457 E(kin)=4194.339 temperature=150.656 | | Etotal =-30293.796 grad(E)=19.299 E(BOND)=2168.297 E(ANGL)=1219.330 | | E(DIHE)=3914.414 E(IMPR)=277.638 E(VDW )=2711.877 E(ELEC)=-40657.278 | | E(HARM)=0.000 E(CDIH)=10.397 E(NCS )=0.000 E(NOE )=61.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26064.413 E(kin)=4186.367 temperature=150.369 | | Etotal =-30250.780 grad(E)=19.516 E(BOND)=2118.963 E(ANGL)=1255.883 | | E(DIHE)=3908.025 E(IMPR)=285.080 E(VDW )=2720.537 E(ELEC)=-40610.812 | | E(HARM)=0.000 E(CDIH)=13.015 E(NCS )=0.000 E(NOE )=58.529 | | 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)=25.901 E(kin)=21.618 temperature=0.776 | | Etotal =29.991 grad(E)=0.136 E(BOND)=37.942 E(ANGL)=24.566 | | E(DIHE)=4.366 E(IMPR)=8.349 E(VDW )=15.766 E(ELEC)=43.598 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=5.084 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-25882.917 E(kin)=4223.961 temperature=151.720 | | Etotal =-30106.878 grad(E)=19.708 E(BOND)=2129.946 E(ANGL)=1283.707 | | E(DIHE)=3901.799 E(IMPR)=292.168 E(VDW )=2659.542 E(ELEC)=-40444.245 | | E(HARM)=0.000 E(CDIH)=11.884 E(NCS )=0.000 E(NOE )=58.322 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=234.577 E(kin)=46.881 temperature=1.684 | | Etotal =197.954 grad(E)=0.288 E(BOND)=40.486 E(ANGL)=45.309 | | E(DIHE)=7.466 E(IMPR)=12.613 E(VDW )=64.579 E(ELEC)=198.386 | | E(HARM)=0.000 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=5.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1210458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1211347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-26141.001 E(kin)=4192.868 temperature=150.603 | | Etotal =-30333.869 grad(E)=19.581 E(BOND)=2148.688 E(ANGL)=1272.242 | | E(DIHE)=3892.833 E(IMPR)=300.086 E(VDW )=2726.818 E(ELEC)=-40752.273 | | E(HARM)=0.000 E(CDIH)=13.124 E(NCS )=0.000 E(NOE )=64.614 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26124.667 E(kin)=4182.108 temperature=150.216 | | Etotal =-30306.775 grad(E)=19.463 E(BOND)=2111.608 E(ANGL)=1257.019 | | E(DIHE)=3899.753 E(IMPR)=297.747 E(VDW )=2725.632 E(ELEC)=-40671.827 | | E(HARM)=0.000 E(CDIH)=10.333 E(NCS )=0.000 E(NOE )=62.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.921 E(kin)=18.278 temperature=0.657 | | Etotal =20.746 grad(E)=0.118 E(BOND)=29.604 E(ANGL)=17.355 | | E(DIHE)=9.953 E(IMPR)=9.165 E(VDW )=13.553 E(ELEC)=32.786 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=3.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-25963.500 E(kin)=4210.010 temperature=151.219 | | Etotal =-30173.510 grad(E)=19.626 E(BOND)=2123.833 E(ANGL)=1274.811 | | E(DIHE)=3901.117 E(IMPR)=294.028 E(VDW )=2681.572 E(ELEC)=-40520.106 | | E(HARM)=0.000 E(CDIH)=11.367 E(NCS )=0.000 E(NOE )=59.868 | | 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 150 steps ----------------------- | E(kin)+E(total)=222.996 E(kin)=44.338 temperature=1.593 | | Etotal =187.476 grad(E)=0.271 E(BOND)=38.205 E(ANGL)=40.339 | | E(DIHE)=8.433 E(IMPR)=11.873 E(VDW )=61.743 E(ELEC)=195.208 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=5.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1211895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1212835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1213534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-26193.652 E(kin)=4183.690 temperature=150.273 | | Etotal =-30377.342 grad(E)=19.374 E(BOND)=2144.940 E(ANGL)=1265.652 | | E(DIHE)=3904.772 E(IMPR)=288.815 E(VDW )=2688.283 E(ELEC)=-40738.526 | | E(HARM)=0.000 E(CDIH)=9.933 E(NCS )=0.000 E(NOE )=58.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26174.538 E(kin)=4182.095 temperature=150.216 | | Etotal =-30356.632 grad(E)=19.388 E(BOND)=2094.999 E(ANGL)=1255.180 | | E(DIHE)=3900.205 E(IMPR)=296.029 E(VDW )=2672.166 E(ELEC)=-40643.283 | | E(HARM)=0.000 E(CDIH)=10.947 E(NCS )=0.000 E(NOE )=57.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.169 E(kin)=17.000 temperature=0.611 | | Etotal =18.580 grad(E)=0.133 E(BOND)=33.149 E(ANGL)=14.142 | | E(DIHE)=5.646 E(IMPR)=9.163 E(VDW )=18.016 E(ELEC)=44.108 | | E(HARM)=0.000 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=4.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-26016.260 E(kin)=4203.031 temperature=150.968 | | Etotal =-30219.291 grad(E)=19.567 E(BOND)=2116.625 E(ANGL)=1269.904 | | E(DIHE)=3900.889 E(IMPR)=294.528 E(VDW )=2679.221 E(ELEC)=-40550.900 | | E(HARM)=0.000 E(CDIH)=11.262 E(NCS )=0.000 E(NOE )=59.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=213.710 E(kin)=41.143 temperature=1.478 | | Etotal =180.926 grad(E)=0.265 E(BOND)=39.055 E(ANGL)=36.643 | | E(DIHE)=7.840 E(IMPR)=11.290 E(VDW )=54.377 E(ELEC)=178.636 | | E(HARM)=0.000 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=5.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : 0.01436 -0.00020 -0.01113 ang. mom. [amu A/ps] : 114816.08226-210331.93142 -21561.31922 kin. ener. [Kcal/mol] : 0.18419 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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)=-26823.490 E(kin)=3500.197 temperature=125.723 | | Etotal =-30323.688 grad(E)=19.552 E(BOND)=2144.940 E(ANGL)=1310.728 | | E(DIHE)=3904.772 E(IMPR)=297.394 E(VDW )=2688.283 E(ELEC)=-40738.526 | | E(HARM)=0.000 E(CDIH)=9.933 E(NCS )=0.000 E(NOE )=58.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1213601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1214242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-27581.433 E(kin)=3510.150 temperature=126.081 | | Etotal =-31091.583 grad(E)=18.062 E(BOND)=1979.952 E(ANGL)=1138.177 | | E(DIHE)=3893.234 E(IMPR)=260.544 E(VDW )=2666.501 E(ELEC)=-41098.319 | | E(HARM)=0.000 E(CDIH)=12.047 E(NCS )=0.000 E(NOE )=56.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27303.869 E(kin)=3572.856 temperature=128.333 | | Etotal =-30876.725 grad(E)=18.200 E(BOND)=1990.112 E(ANGL)=1152.613 | | E(DIHE)=3898.249 E(IMPR)=273.148 E(VDW )=2647.803 E(ELEC)=-40907.070 | | E(HARM)=0.000 E(CDIH)=10.528 E(NCS )=0.000 E(NOE )=57.893 | | 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)=226.752 E(kin)=56.462 temperature=2.028 | | Etotal =188.643 grad(E)=0.430 E(BOND)=39.697 E(ANGL)=42.457 | | E(DIHE)=9.504 E(IMPR)=11.429 E(VDW )=15.796 E(ELEC)=132.277 | | E(HARM)=0.000 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=1.394 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1215029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1215990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-27731.303 E(kin)=3500.192 temperature=125.723 | | Etotal =-31231.495 grad(E)=17.600 E(BOND)=1996.944 E(ANGL)=1064.163 | | E(DIHE)=3905.350 E(IMPR)=255.113 E(VDW )=2861.295 E(ELEC)=-41379.290 | | E(HARM)=0.000 E(CDIH)=10.246 E(NCS )=0.000 E(NOE )=54.684 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27655.259 E(kin)=3497.255 temperature=125.617 | | Etotal =-31152.513 grad(E)=17.774 E(BOND)=1963.942 E(ANGL)=1104.587 | | E(DIHE)=3899.972 E(IMPR)=270.236 E(VDW )=2776.669 E(ELEC)=-41235.797 | | E(HARM)=0.000 E(CDIH)=10.380 E(NCS )=0.000 E(NOE )=57.498 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.673 E(kin)=23.442 temperature=0.842 | | Etotal =45.655 grad(E)=0.199 E(BOND)=37.555 E(ANGL)=22.590 | | E(DIHE)=5.236 E(IMPR)=9.138 E(VDW )=63.309 E(ELEC)=103.343 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=4.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-27479.564 E(kin)=3535.055 temperature=126.975 | | Etotal =-31014.619 grad(E)=17.987 E(BOND)=1977.027 E(ANGL)=1128.600 | | E(DIHE)=3899.110 E(IMPR)=271.692 E(VDW )=2712.236 E(ELEC)=-41071.434 | | E(HARM)=0.000 E(CDIH)=10.454 E(NCS )=0.000 E(NOE )=57.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=239.193 E(kin)=57.425 temperature=2.063 | | Etotal =194.551 grad(E)=0.397 E(BOND)=40.796 E(ANGL)=41.630 | | E(DIHE)=7.721 E(IMPR)=10.449 E(VDW )=79.249 E(ELEC)=202.741 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=3.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1216925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1217979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27741.528 E(kin)=3493.549 temperature=125.484 | | Etotal =-31235.077 grad(E)=17.514 E(BOND)=1935.885 E(ANGL)=1083.619 | | E(DIHE)=3896.873 E(IMPR)=265.028 E(VDW )=2861.081 E(ELEC)=-41344.585 | | E(HARM)=0.000 E(CDIH)=8.096 E(NCS )=0.000 E(NOE )=58.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27758.495 E(kin)=3480.795 temperature=125.026 | | Etotal =-31239.289 grad(E)=17.631 E(BOND)=1951.900 E(ANGL)=1093.250 | | E(DIHE)=3898.484 E(IMPR)=258.792 E(VDW )=2843.330 E(ELEC)=-41352.614 | | E(HARM)=0.000 E(CDIH)=10.029 E(NCS )=0.000 E(NOE )=57.539 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.164 E(kin)=21.673 temperature=0.778 | | Etotal =23.916 grad(E)=0.128 E(BOND)=32.793 E(ANGL)=12.789 | | E(DIHE)=5.349 E(IMPR)=7.086 E(VDW )=26.749 E(ELEC)=30.838 | | E(HARM)=0.000 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=3.239 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-27572.541 E(kin)=3516.968 temperature=126.325 | | Etotal =-31089.509 grad(E)=17.868 E(BOND)=1968.651 E(ANGL)=1116.817 | | E(DIHE)=3898.902 E(IMPR)=267.392 E(VDW )=2755.934 E(ELEC)=-41165.161 | | E(HARM)=0.000 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=57.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=235.581 E(kin)=54.857 temperature=1.970 | | Etotal =191.419 grad(E)=0.373 E(BOND)=40.104 E(ANGL)=38.569 | | E(DIHE)=7.026 E(IMPR)=11.247 E(VDW )=90.799 E(ELEC)=212.812 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=3.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1219149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1220155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-27724.201 E(kin)=3469.273 temperature=124.612 | | Etotal =-31193.474 grad(E)=17.852 E(BOND)=1987.934 E(ANGL)=1106.876 | | E(DIHE)=3892.496 E(IMPR)=261.002 E(VDW )=2853.888 E(ELEC)=-41370.799 | | E(HARM)=0.000 E(CDIH)=14.413 E(NCS )=0.000 E(NOE )=60.716 | | 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)=-27712.659 E(kin)=3478.437 temperature=124.941 | | Etotal =-31191.096 grad(E)=17.682 E(BOND)=1956.381 E(ANGL)=1109.252 | | E(DIHE)=3893.361 E(IMPR)=258.714 E(VDW )=2852.430 E(ELEC)=-41330.542 | | E(HARM)=0.000 E(CDIH)=10.814 E(NCS )=0.000 E(NOE )=58.496 | | 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)=12.767 E(kin)=20.913 temperature=0.751 | | Etotal =21.916 grad(E)=0.135 E(BOND)=31.524 E(ANGL)=14.646 | | E(DIHE)=5.395 E(IMPR)=7.282 E(VDW )=13.480 E(ELEC)=30.568 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=4.594 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-27607.570 E(kin)=3507.335 temperature=125.979 | | Etotal =-31114.906 grad(E)=17.822 E(BOND)=1965.584 E(ANGL)=1114.925 | | E(DIHE)=3897.516 E(IMPR)=265.222 E(VDW )=2780.058 E(ELEC)=-41206.506 | | E(HARM)=0.000 E(CDIH)=10.438 E(NCS )=0.000 E(NOE )=57.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=212.946 E(kin)=51.426 temperature=1.847 | | Etotal =171.860 grad(E)=0.340 E(BOND)=38.508 E(ANGL)=34.352 | | E(DIHE)=7.075 E(IMPR)=11.057 E(VDW )=89.301 E(ELEC)=198.315 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=3.565 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : -0.02753 -0.00927 0.00304 ang. mom. [amu A/ps] : -25857.53191-494394.74133 97251.68655 kin. ener. [Kcal/mol] : 0.47606 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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)=-28332.467 E(kin)=2824.583 temperature=101.456 | | Etotal =-31157.050 grad(E)=17.961 E(BOND)=1987.934 E(ANGL)=1143.301 | | E(DIHE)=3892.496 E(IMPR)=261.002 E(VDW )=2853.888 E(ELEC)=-41370.799 | | E(HARM)=0.000 E(CDIH)=14.413 E(NCS )=0.000 E(NOE )=60.716 | | 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 1220573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1221038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29127.563 E(kin)=2824.488 temperature=101.452 | | Etotal =-31952.051 grad(E)=16.097 E(BOND)=1836.829 E(ANGL)=964.275 | | E(DIHE)=3895.081 E(IMPR)=233.667 E(VDW )=2950.748 E(ELEC)=-41901.722 | | E(HARM)=0.000 E(CDIH)=10.084 E(NCS )=0.000 E(NOE )=58.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28835.838 E(kin)=2880.411 temperature=103.461 | | Etotal =-31716.249 grad(E)=16.435 E(BOND)=1833.570 E(ANGL)=1000.104 | | E(DIHE)=3888.738 E(IMPR)=234.480 E(VDW )=2880.852 E(ELEC)=-41624.132 | | E(HARM)=0.000 E(CDIH)=10.214 E(NCS )=0.000 E(NOE )=59.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=239.293 E(kin)=53.878 temperature=1.935 | | Etotal =198.227 grad(E)=0.400 E(BOND)=41.194 E(ANGL)=41.032 | | E(DIHE)=5.167 E(IMPR)=10.396 E(VDW )=42.295 E(ELEC)=163.397 | | E(HARM)=0.000 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=3.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1221721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1222035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-29270.389 E(kin)=2795.590 temperature=100.414 | | Etotal =-32065.979 grad(E)=15.702 E(BOND)=1821.762 E(ANGL)=931.262 | | E(DIHE)=3896.039 E(IMPR)=228.990 E(VDW )=2991.504 E(ELEC)=-41989.804 | | E(HARM)=0.000 E(CDIH)=7.914 E(NCS )=0.000 E(NOE )=46.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29223.790 E(kin)=2800.310 temperature=100.584 | | Etotal =-32024.099 grad(E)=15.906 E(BOND)=1794.426 E(ANGL)=947.102 | | E(DIHE)=3893.611 E(IMPR)=225.411 E(VDW )=2960.796 E(ELEC)=-41910.967 | | E(HARM)=0.000 E(CDIH)=9.014 E(NCS )=0.000 E(NOE )=56.506 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.291 E(kin)=25.060 temperature=0.900 | | Etotal =40.672 grad(E)=0.184 E(BOND)=30.686 E(ANGL)=15.709 | | E(DIHE)=3.233 E(IMPR)=6.038 E(VDW )=15.401 E(ELEC)=35.037 | | E(HARM)=0.000 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=3.293 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-29029.814 E(kin)=2840.360 temperature=102.022 | | Etotal =-31870.174 grad(E)=16.170 E(BOND)=1813.998 E(ANGL)=973.603 | | E(DIHE)=3891.174 E(IMPR)=229.946 E(VDW )=2920.824 E(ELEC)=-41767.550 | | E(HARM)=0.000 E(CDIH)=9.614 E(NCS )=0.000 E(NOE )=58.216 | | 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 100 steps ----------------------- | E(kin)+E(total)=259.136 E(kin)=58.047 temperature=2.085 | | Etotal =210.159 grad(E)=0.409 E(BOND)=41.260 E(ANGL)=40.835 | | E(DIHE)=4.951 E(IMPR)=9.635 E(VDW )=51.096 E(ELEC)=185.827 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=3.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1222669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1223141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-29234.319 E(kin)=2800.018 temperature=100.573 | | Etotal =-32034.337 grad(E)=15.792 E(BOND)=1790.116 E(ANGL)=945.824 | | E(DIHE)=3898.075 E(IMPR)=229.940 E(VDW )=2974.937 E(ELEC)=-41936.402 | | E(HARM)=0.000 E(CDIH)=8.737 E(NCS )=0.000 E(NOE )=54.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29265.430 E(kin)=2779.643 temperature=99.842 | | Etotal =-32045.073 grad(E)=15.850 E(BOND)=1784.906 E(ANGL)=948.300 | | E(DIHE)=3900.017 E(IMPR)=224.339 E(VDW )=2981.050 E(ELEC)=-41944.690 | | E(HARM)=0.000 E(CDIH)=9.178 E(NCS )=0.000 E(NOE )=51.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.954 E(kin)=21.463 temperature=0.771 | | Etotal =26.840 grad(E)=0.171 E(BOND)=26.295 E(ANGL)=17.457 | | E(DIHE)=4.592 E(IMPR)=5.685 E(VDW )=7.198 E(ELEC)=26.102 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=3.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-29108.353 E(kin)=2820.121 temperature=101.295 | | Etotal =-31928.474 grad(E)=16.063 E(BOND)=1804.301 E(ANGL)=965.169 | | E(DIHE)=3894.122 E(IMPR)=228.077 E(VDW )=2940.899 E(ELEC)=-41826.596 | | E(HARM)=0.000 E(CDIH)=9.469 E(NCS )=0.000 E(NOE )=56.086 | | 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 150 steps ----------------------- | E(kin)+E(total)=239.082 E(kin)=56.737 temperature=2.038 | | Etotal =191.004 grad(E)=0.380 E(BOND)=39.414 E(ANGL)=36.817 | | E(DIHE)=6.383 E(IMPR)=8.924 E(VDW )=50.634 E(ELEC)=173.843 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=4.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1223871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1224633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-29252.745 E(kin)=2789.104 temperature=100.181 | | Etotal =-32041.849 grad(E)=15.848 E(BOND)=1820.163 E(ANGL)=973.813 | | E(DIHE)=3895.124 E(IMPR)=232.259 E(VDW )=2984.246 E(ELEC)=-42011.908 | | E(HARM)=0.000 E(CDIH)=7.499 E(NCS )=0.000 E(NOE )=56.954 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29252.632 E(kin)=2786.592 temperature=100.091 | | Etotal =-32039.225 grad(E)=15.834 E(BOND)=1793.982 E(ANGL)=953.192 | | E(DIHE)=3895.209 E(IMPR)=230.239 E(VDW )=2984.984 E(ELEC)=-41962.290 | | E(HARM)=0.000 E(CDIH)=9.444 E(NCS )=0.000 E(NOE )=56.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.731 E(kin)=18.695 temperature=0.672 | | Etotal =19.548 grad(E)=0.132 E(BOND)=28.942 E(ANGL)=17.937 | | E(DIHE)=7.024 E(IMPR)=4.886 E(VDW )=8.743 E(ELEC)=32.922 | | E(HARM)=0.000 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=2.413 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-29144.423 E(kin)=2811.739 temperature=100.994 | | Etotal =-31956.162 grad(E)=16.006 E(BOND)=1801.721 E(ANGL)=962.175 | | E(DIHE)=3894.394 E(IMPR)=228.617 E(VDW )=2951.920 E(ELEC)=-41860.520 | | E(HARM)=0.000 E(CDIH)=9.462 E(NCS )=0.000 E(NOE )=56.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=216.338 E(kin)=52.082 temperature=1.871 | | Etotal =172.503 grad(E)=0.350 E(BOND)=37.343 E(ANGL)=33.526 | | E(DIHE)=6.566 E(IMPR)=8.160 E(VDW )=48.025 E(ELEC)=162.448 | | E(HARM)=0.000 E(CDIH)=1.548 E(NCS )=0.000 E(NOE )=4.351 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : 0.02276 -0.01530 0.00875 ang. mom. [amu A/ps] : 27170.80503 -68941.12341 160116.28347 kin. ener. [Kcal/mol] : 0.46226 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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)=-29923.867 E(kin)=2117.982 temperature=76.075 | | Etotal =-32041.849 grad(E)=15.848 E(BOND)=1820.163 E(ANGL)=973.813 | | E(DIHE)=3895.124 E(IMPR)=232.259 E(VDW )=2984.246 E(ELEC)=-42011.908 | | E(HARM)=0.000 E(CDIH)=7.499 E(NCS )=0.000 E(NOE )=56.954 | | 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 1225259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-30681.735 E(kin)=2143.995 temperature=77.010 | | Etotal =-32825.730 grad(E)=13.793 E(BOND)=1650.773 E(ANGL)=796.235 | | E(DIHE)=3882.644 E(IMPR)=188.047 E(VDW )=3001.064 E(ELEC)=-42407.980 | | E(HARM)=0.000 E(CDIH)=9.992 E(NCS )=0.000 E(NOE )=53.495 | | 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)=-30408.671 E(kin)=2180.662 temperature=78.327 | | Etotal =-32589.332 grad(E)=14.299 E(BOND)=1659.854 E(ANGL)=843.335 | | E(DIHE)=3887.699 E(IMPR)=203.876 E(VDW )=2949.846 E(ELEC)=-42195.934 | | E(HARM)=0.000 E(CDIH)=8.481 E(NCS )=0.000 E(NOE )=53.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=231.433 E(kin)=54.024 temperature=1.940 | | Etotal =190.554 grad(E)=0.449 E(BOND)=41.102 E(ANGL)=38.940 | | E(DIHE)=4.407 E(IMPR)=9.661 E(VDW )=23.011 E(ELEC)=130.728 | | E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=1.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1225468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-30786.525 E(kin)=2093.825 temperature=75.208 | | Etotal =-32880.349 grad(E)=13.671 E(BOND)=1670.186 E(ANGL)=784.939 | | E(DIHE)=3893.324 E(IMPR)=185.988 E(VDW )=3159.800 E(ELEC)=-42634.474 | | E(HARM)=0.000 E(CDIH)=9.629 E(NCS )=0.000 E(NOE )=50.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30749.626 E(kin)=2099.253 temperature=75.403 | | Etotal =-32848.879 grad(E)=13.777 E(BOND)=1623.929 E(ANGL)=805.858 | | E(DIHE)=3886.614 E(IMPR)=187.095 E(VDW )=3116.678 E(ELEC)=-42530.199 | | E(HARM)=0.000 E(CDIH)=8.552 E(NCS )=0.000 E(NOE )=52.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.268 E(kin)=21.782 temperature=0.782 | | Etotal =29.732 grad(E)=0.194 E(BOND)=33.530 E(ANGL)=15.632 | | E(DIHE)=3.315 E(IMPR)=5.693 E(VDW )=44.582 E(ELEC)=71.392 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=1.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-30579.149 E(kin)=2139.957 temperature=76.865 | | Etotal =-32719.106 grad(E)=14.038 E(BOND)=1641.891 E(ANGL)=824.596 | | E(DIHE)=3887.156 E(IMPR)=195.486 E(VDW )=3033.262 E(ELEC)=-42363.067 | | E(HARM)=0.000 E(CDIH)=8.516 E(NCS )=0.000 E(NOE )=53.053 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=237.041 E(kin)=57.908 temperature=2.080 | | Etotal =188.251 grad(E)=0.434 E(BOND)=41.587 E(ANGL)=35.092 | | E(DIHE)=3.937 E(IMPR)=11.544 E(VDW )=90.646 E(ELEC)=197.552 | | E(HARM)=0.000 E(CDIH)=1.051 E(NCS )=0.000 E(NOE )=1.582 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1227546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1227980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-30797.776 E(kin)=2095.361 temperature=75.263 | | Etotal =-32893.137 grad(E)=13.626 E(BOND)=1662.105 E(ANGL)=795.015 | | E(DIHE)=3884.365 E(IMPR)=182.855 E(VDW )=3129.020 E(ELEC)=-42604.426 | | E(HARM)=0.000 E(CDIH)=7.003 E(NCS )=0.000 E(NOE )=50.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30803.971 E(kin)=2089.581 temperature=75.055 | | Etotal =-32893.552 grad(E)=13.686 E(BOND)=1625.851 E(ANGL)=800.565 | | E(DIHE)=3887.409 E(IMPR)=186.669 E(VDW )=3138.235 E(ELEC)=-42593.547 | | E(HARM)=0.000 E(CDIH)=8.245 E(NCS )=0.000 E(NOE )=53.021 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.436 E(kin)=15.446 temperature=0.555 | | Etotal =15.255 grad(E)=0.120 E(BOND)=31.094 E(ANGL)=13.033 | | E(DIHE)=2.966 E(IMPR)=4.038 E(VDW )=10.218 E(ELEC)=26.031 | | E(HARM)=0.000 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=2.567 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-30654.089 E(kin)=2123.165 temperature=76.262 | | Etotal =-32777.254 grad(E)=13.920 E(BOND)=1636.544 E(ANGL)=816.586 | | E(DIHE)=3887.241 E(IMPR)=192.547 E(VDW )=3068.253 E(ELEC)=-42439.894 | | E(HARM)=0.000 E(CDIH)=8.426 E(NCS )=0.000 E(NOE )=53.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=220.702 E(kin)=53.657 temperature=1.927 | | Etotal =174.544 grad(E)=0.397 E(BOND)=39.146 E(ANGL)=31.716 | | E(DIHE)=3.644 E(IMPR)=10.562 E(VDW )=89.227 E(ELEC)=195.060 | | E(HARM)=0.000 E(CDIH)=1.143 E(NCS )=0.000 E(NOE )=1.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1228664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-30754.505 E(kin)=2072.551 temperature=74.444 | | Etotal =-32827.056 grad(E)=14.014 E(BOND)=1659.113 E(ANGL)=835.155 | | E(DIHE)=3892.586 E(IMPR)=187.249 E(VDW )=3037.542 E(ELEC)=-42504.171 | | E(HARM)=0.000 E(CDIH)=11.246 E(NCS )=0.000 E(NOE )=54.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30768.528 E(kin)=2082.962 temperature=74.818 | | Etotal =-32851.490 grad(E)=13.748 E(BOND)=1623.734 E(ANGL)=809.756 | | E(DIHE)=3887.691 E(IMPR)=189.342 E(VDW )=3077.715 E(ELEC)=-42501.416 | | E(HARM)=0.000 E(CDIH)=8.143 E(NCS )=0.000 E(NOE )=53.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.929 E(kin)=12.463 temperature=0.448 | | Etotal =14.291 grad(E)=0.130 E(BOND)=35.027 E(ANGL)=14.957 | | E(DIHE)=3.991 E(IMPR)=4.435 E(VDW )=31.583 E(ELEC)=38.542 | | E(HARM)=0.000 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=4.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-30682.699 E(kin)=2113.114 temperature=75.901 | | Etotal =-32795.813 grad(E)=13.877 E(BOND)=1633.342 E(ANGL)=814.879 | | E(DIHE)=3887.353 E(IMPR)=191.746 E(VDW )=3070.619 E(ELEC)=-42455.274 | | E(HARM)=0.000 E(CDIH)=8.355 E(NCS )=0.000 E(NOE )=53.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.543 E(kin)=50.012 temperature=1.796 | | Etotal =154.705 grad(E)=0.358 E(BOND)=38.559 E(ANGL)=28.620 | | E(DIHE)=3.739 E(IMPR)=9.514 E(VDW )=78.976 E(ELEC)=172.097 | | E(HARM)=0.000 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=2.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : -0.00120 0.00656 0.00171 ang. mom. [amu A/ps] : -58355.64916-132030.61390-128540.54448 kin. ener. [Kcal/mol] : 0.02643 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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)=-31432.202 E(kin)=1394.855 temperature=50.102 | | Etotal =-32827.056 grad(E)=14.014 E(BOND)=1659.113 E(ANGL)=835.155 | | E(DIHE)=3892.586 E(IMPR)=187.249 E(VDW )=3037.542 E(ELEC)=-42504.171 | | E(HARM)=0.000 E(CDIH)=11.246 E(NCS )=0.000 E(NOE )=54.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1228921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-32195.863 E(kin)=1426.363 temperature=51.233 | | Etotal =-33622.225 grad(E)=11.305 E(BOND)=1476.450 E(ANGL)=671.454 | | E(DIHE)=3877.651 E(IMPR)=158.381 E(VDW )=3110.184 E(ELEC)=-42973.707 | | E(HARM)=0.000 E(CDIH)=7.638 E(NCS )=0.000 E(NOE )=49.724 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31914.621 E(kin)=1485.118 temperature=53.344 | | Etotal =-33399.738 grad(E)=11.868 E(BOND)=1477.175 E(ANGL)=702.874 | | E(DIHE)=3884.505 E(IMPR)=165.605 E(VDW )=3035.456 E(ELEC)=-42724.892 | | E(HARM)=0.000 E(CDIH)=7.830 E(NCS )=0.000 E(NOE )=51.708 | | 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 50 steps ----------------------- | E(kin)+E(total)=232.769 E(kin)=53.568 temperature=1.924 | | Etotal =193.566 grad(E)=0.568 E(BOND)=42.797 E(ANGL)=38.992 | | E(DIHE)=6.870 E(IMPR)=5.775 E(VDW )=35.675 E(ELEC)=155.694 | | E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=3.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1229125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1229760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-32311.452 E(kin)=1399.532 temperature=50.270 | | Etotal =-33710.984 grad(E)=10.952 E(BOND)=1485.199 E(ANGL)=645.385 | | E(DIHE)=3885.057 E(IMPR)=160.167 E(VDW )=3243.678 E(ELEC)=-43189.449 | | E(HARM)=0.000 E(CDIH)=8.525 E(NCS )=0.000 E(NOE )=50.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32265.510 E(kin)=1405.042 temperature=50.467 | | Etotal =-33670.552 grad(E)=11.201 E(BOND)=1452.431 E(ANGL)=659.459 | | E(DIHE)=3881.248 E(IMPR)=158.067 E(VDW )=3162.741 E(ELEC)=-43041.516 | | E(HARM)=0.000 E(CDIH)=6.789 E(NCS )=0.000 E(NOE )=50.230 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.252 E(kin)=19.552 temperature=0.702 | | Etotal =34.126 grad(E)=0.259 E(BOND)=29.899 E(ANGL)=15.005 | | E(DIHE)=2.168 E(IMPR)=4.116 E(VDW )=35.985 E(ELEC)=72.250 | | E(HARM)=0.000 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=1.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-32090.065 E(kin)=1445.080 temperature=51.906 | | Etotal =-33535.145 grad(E)=11.534 E(BOND)=1464.803 E(ANGL)=681.166 | | E(DIHE)=3882.876 E(IMPR)=161.836 E(VDW )=3099.098 E(ELEC)=-42883.204 | | E(HARM)=0.000 E(CDIH)=7.309 E(NCS )=0.000 E(NOE )=50.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=241.644 E(kin)=56.824 temperature=2.041 | | Etotal =194.039 grad(E)=0.553 E(BOND)=38.934 E(ANGL)=36.661 | | E(DIHE)=5.348 E(IMPR)=6.273 E(VDW )=73.035 E(ELEC)=199.482 | | E(HARM)=0.000 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=2.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1230702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32286.193 E(kin)=1412.401 temperature=50.732 | | Etotal =-33698.594 grad(E)=11.099 E(BOND)=1459.367 E(ANGL)=658.257 | | E(DIHE)=3877.200 E(IMPR)=157.592 E(VDW )=3219.374 E(ELEC)=-43130.384 | | E(HARM)=0.000 E(CDIH)=7.715 E(NCS )=0.000 E(NOE )=52.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32303.545 E(kin)=1389.534 temperature=49.910 | | Etotal =-33693.079 grad(E)=11.130 E(BOND)=1448.276 E(ANGL)=664.098 | | E(DIHE)=3880.957 E(IMPR)=157.096 E(VDW )=3238.333 E(ELEC)=-43140.545 | | E(HARM)=0.000 E(CDIH)=7.565 E(NCS )=0.000 E(NOE )=51.142 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.978 E(kin)=16.134 temperature=0.580 | | Etotal =18.145 grad(E)=0.173 E(BOND)=31.344 E(ANGL)=11.336 | | E(DIHE)=3.211 E(IMPR)=3.994 E(VDW )=8.150 E(ELEC)=27.840 | | E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=1.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-32161.225 E(kin)=1426.565 temperature=51.241 | | Etotal =-33587.790 grad(E)=11.399 E(BOND)=1459.294 E(ANGL)=675.477 | | E(DIHE)=3882.236 E(IMPR)=160.256 E(VDW )=3145.510 E(ELEC)=-42968.984 | | E(HARM)=0.000 E(CDIH)=7.395 E(NCS )=0.000 E(NOE )=51.027 | | 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 150 steps ----------------------- | E(kin)+E(total)=221.532 E(kin)=54.084 temperature=1.943 | | Etotal =175.367 grad(E)=0.500 E(BOND)=37.399 E(ANGL)=31.679 | | E(DIHE)=4.829 E(IMPR)=6.045 E(VDW )=88.805 E(ELEC)=203.724 | | E(HARM)=0.000 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=2.237 | | 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 1231854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-32240.642 E(kin)=1379.783 temperature=49.560 | | Etotal =-33620.425 grad(E)=11.389 E(BOND)=1466.479 E(ANGL)=692.007 | | E(DIHE)=3886.109 E(IMPR)=167.203 E(VDW )=3158.444 E(ELEC)=-43044.733 | | E(HARM)=0.000 E(CDIH)=7.407 E(NCS )=0.000 E(NOE )=46.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32269.682 E(kin)=1386.130 temperature=49.788 | | Etotal =-33655.812 grad(E)=11.191 E(BOND)=1455.103 E(ANGL)=668.681 | | E(DIHE)=3881.895 E(IMPR)=163.431 E(VDW )=3177.671 E(ELEC)=-43060.086 | | E(HARM)=0.000 E(CDIH)=7.809 E(NCS )=0.000 E(NOE )=49.684 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.414 E(kin)=13.254 temperature=0.476 | | Etotal =22.825 grad(E)=0.146 E(BOND)=28.999 E(ANGL)=11.966 | | E(DIHE)=3.722 E(IMPR)=3.010 E(VDW )=12.978 E(ELEC)=33.907 | | E(HARM)=0.000 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=2.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-32188.340 E(kin)=1416.456 temperature=50.877 | | Etotal =-33604.795 grad(E)=11.347 E(BOND)=1458.246 E(ANGL)=673.778 | | E(DIHE)=3882.151 E(IMPR)=161.050 E(VDW )=3153.550 E(ELEC)=-42991.760 | | E(HARM)=0.000 E(CDIH)=7.498 E(NCS )=0.000 E(NOE )=50.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.709 E(kin)=50.441 temperature=1.812 | | Etotal =155.122 grad(E)=0.449 E(BOND)=35.533 E(ANGL)=28.234 | | E(DIHE)=4.580 E(IMPR)=5.618 E(VDW )=78.427 E(ELEC)=181.580 | | E(HARM)=0.000 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=2.359 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 velocity [A/ps] : -0.00119 -0.00237 0.00249 ang. mom. [amu A/ps] : -5734.27933 -22191.04663 78634.51746 kin. ener. [Kcal/mol] : 0.00739 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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)=-32927.518 E(kin)=692.907 temperature=24.888 | | Etotal =-33620.425 grad(E)=11.389 E(BOND)=1466.479 E(ANGL)=692.007 | | E(DIHE)=3886.109 E(IMPR)=167.203 E(VDW )=3158.444 E(ELEC)=-43044.733 | | E(HARM)=0.000 E(CDIH)=7.407 E(NCS )=0.000 E(NOE )=46.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1232910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-33672.984 E(kin)=725.789 temperature=26.070 | | Etotal =-34398.774 grad(E)=7.926 E(BOND)=1298.577 E(ANGL)=525.624 | | E(DIHE)=3873.074 E(IMPR)=129.291 E(VDW )=3228.492 E(ELEC)=-43508.417 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=48.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33401.685 E(kin)=787.121 temperature=28.272 | | Etotal =-34188.805 grad(E)=8.596 E(BOND)=1313.442 E(ANGL)=553.432 | | E(DIHE)=3880.342 E(IMPR)=137.424 E(VDW )=3138.473 E(ELEC)=-43267.076 | | E(HARM)=0.000 E(CDIH)=7.054 E(NCS )=0.000 E(NOE )=48.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=226.821 E(kin)=52.191 temperature=1.875 | | Etotal =186.661 grad(E)=0.746 E(BOND)=35.068 E(ANGL)=34.488 | | E(DIHE)=4.675 E(IMPR)=6.468 E(VDW )=41.119 E(ELEC)=150.632 | | E(HARM)=0.000 E(CDIH)=0.521 E(NCS )=0.000 E(NOE )=1.382 | | 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 1233754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-33769.887 E(kin)=702.011 temperature=25.215 | | Etotal =-34471.898 grad(E)=7.456 E(BOND)=1320.010 E(ANGL)=504.804 | | E(DIHE)=3873.951 E(IMPR)=132.531 E(VDW )=3375.958 E(ELEC)=-43732.811 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=47.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33732.285 E(kin)=707.026 temperature=25.396 | | Etotal =-34439.311 grad(E)=7.748 E(BOND)=1287.449 E(ANGL)=520.489 | | E(DIHE)=3871.718 E(IMPR)=127.738 E(VDW )=3327.390 E(ELEC)=-43628.147 | | E(HARM)=0.000 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=47.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.640 E(kin)=15.707 temperature=0.564 | | Etotal =26.793 grad(E)=0.306 E(BOND)=20.133 E(ANGL)=12.238 | | E(DIHE)=1.957 E(IMPR)=2.737 E(VDW )=46.110 E(ELEC)=70.670 | | E(HARM)=0.000 E(CDIH)=0.415 E(NCS )=0.000 E(NOE )=0.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-33566.985 E(kin)=747.074 temperature=26.834 | | Etotal =-34314.058 grad(E)=8.172 E(BOND)=1300.445 E(ANGL)=536.961 | | E(DIHE)=3876.030 E(IMPR)=132.581 E(VDW )=3232.931 E(ELEC)=-43447.612 | | E(HARM)=0.000 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=47.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=231.034 E(kin)=55.580 temperature=1.996 | | Etotal =182.944 grad(E)=0.710 E(BOND)=31.408 E(ANGL)=30.674 | | E(DIHE)=5.606 E(IMPR)=6.937 E(VDW )=104.071 E(ELEC)=215.488 | | E(HARM)=0.000 E(CDIH)=0.538 E(NCS )=0.000 E(NOE )=1.144 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1234463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-33772.575 E(kin)=710.269 temperature=25.512 | | Etotal =-34482.844 grad(E)=7.405 E(BOND)=1297.981 E(ANGL)=507.982 | | E(DIHE)=3872.484 E(IMPR)=127.982 E(VDW )=3286.679 E(ELEC)=-43631.262 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=49.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33774.768 E(kin)=696.561 temperature=25.020 | | Etotal =-34471.329 grad(E)=7.641 E(BOND)=1284.444 E(ANGL)=511.422 | | E(DIHE)=3873.878 E(IMPR)=127.570 E(VDW )=3338.917 E(ELEC)=-43662.216 | | E(HARM)=0.000 E(CDIH)=5.901 E(NCS )=0.000 E(NOE )=48.755 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.316 E(kin)=10.155 temperature=0.365 | | Etotal =10.302 grad(E)=0.189 E(BOND)=19.198 E(ANGL)=7.463 | | E(DIHE)=1.497 E(IMPR)=2.987 E(VDW )=21.841 E(ELEC)=28.721 | | E(HARM)=0.000 E(CDIH)=0.515 E(NCS )=0.000 E(NOE )=1.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-33636.246 E(kin)=730.236 temperature=26.229 | | Etotal =-34366.482 grad(E)=7.995 E(BOND)=1295.112 E(ANGL)=528.448 | | E(DIHE)=3875.312 E(IMPR)=130.911 E(VDW )=3268.260 E(ELEC)=-43519.147 | | E(HARM)=0.000 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=48.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=212.557 E(kin)=51.583 temperature=1.853 | | Etotal =166.865 grad(E)=0.641 E(BOND)=28.938 E(ANGL)=28.121 | | E(DIHE)=4.768 E(IMPR)=6.374 E(VDW )=99.377 E(ELEC)=203.633 | | E(HARM)=0.000 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=1.449 | | 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 1234979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1235633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-33717.662 E(kin)=680.414 temperature=24.440 | | Etotal =-34398.076 grad(E)=7.944 E(BOND)=1305.455 E(ANGL)=536.318 | | E(DIHE)=3871.016 E(IMPR)=128.548 E(VDW )=3225.882 E(ELEC)=-43521.194 | | E(HARM)=0.000 E(CDIH)=7.416 E(NCS )=0.000 E(NOE )=48.482 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-33749.809 E(kin)=688.973 temperature=24.747 | | Etotal =-34438.782 grad(E)=7.713 E(BOND)=1280.401 E(ANGL)=516.380 | | E(DIHE)=3871.183 E(IMPR)=129.138 E(VDW )=3240.870 E(ELEC)=-43531.084 | | E(HARM)=0.000 E(CDIH)=6.494 E(NCS )=0.000 E(NOE )=47.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.923 E(kin)=5.730 temperature=0.206 | | Etotal =18.707 grad(E)=0.097 E(BOND)=20.640 E(ANGL)=7.005 | | E(DIHE)=1.639 E(IMPR)=2.574 E(VDW )=25.796 E(ELEC)=41.680 | | E(HARM)=0.000 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=1.097 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-33664.636 E(kin)=719.920 temperature=25.859 | | Etotal =-34384.557 grad(E)=7.925 E(BOND)=1291.434 E(ANGL)=525.431 | | E(DIHE)=3874.280 E(IMPR)=130.468 E(VDW )=3261.412 E(ELEC)=-43522.131 | | E(HARM)=0.000 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=48.053 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=190.701 E(kin)=48.198 temperature=1.731 | | Etotal =148.158 grad(E)=0.571 E(BOND)=27.841 E(ANGL)=25.153 | | E(DIHE)=4.573 E(IMPR)=5.720 E(VDW )=87.828 E(ELEC)=177.653 | | E(HARM)=0.000 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=1.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83070 -2.75233 -11.25029 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= 28020 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-34398.076 grad(E)=7.944 E(BOND)=1305.455 E(ANGL)=536.318 | | E(DIHE)=3871.016 E(IMPR)=128.548 E(VDW )=3225.882 E(ELEC)=-43521.194 | | E(HARM)=0.000 E(CDIH)=7.416 E(NCS )=0.000 E(NOE )=48.482 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-34405.945 grad(E)=7.793 E(BOND)=1301.891 E(ANGL)=532.757 | | E(DIHE)=3870.955 E(IMPR)=127.961 E(VDW )=3225.778 E(ELEC)=-43521.156 | | E(HARM)=0.000 E(CDIH)=7.397 E(NCS )=0.000 E(NOE )=48.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-34469.981 grad(E)=6.486 E(BOND)=1272.273 E(ANGL)=504.143 | | E(DIHE)=3870.434 E(IMPR)=123.454 E(VDW )=3224.895 E(ELEC)=-43520.811 | | E(HARM)=0.000 E(CDIH)=7.237 E(NCS )=0.000 E(NOE )=48.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-34607.546 grad(E)=4.185 E(BOND)=1192.153 E(ANGL)=452.737 | | E(DIHE)=3868.659 E(IMPR)=121.225 E(VDW )=3221.970 E(ELEC)=-43519.216 | | E(HARM)=0.000 E(CDIH)=6.891 E(NCS )=0.000 E(NOE )=48.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-34651.424 grad(E)=5.459 E(BOND)=1149.830 E(ANGL)=441.048 | | E(DIHE)=3867.361 E(IMPR)=133.038 E(VDW )=3218.571 E(ELEC)=-43515.870 | | E(HARM)=0.000 E(CDIH)=6.761 E(NCS )=0.000 E(NOE )=47.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-34654.227 grad(E)=4.308 E(BOND)=1155.765 E(ANGL)=442.723 | | E(DIHE)=3867.588 E(IMPR)=122.388 E(VDW )=3219.190 E(ELEC)=-43516.529 | | E(HARM)=0.000 E(CDIH)=6.775 E(NCS )=0.000 E(NOE )=47.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-34705.437 grad(E)=2.486 E(BOND)=1129.699 E(ANGL)=429.225 | | E(DIHE)=3867.285 E(IMPR)=112.653 E(VDW )=3214.780 E(ELEC)=-43513.477 | | E(HARM)=0.000 E(CDIH)=6.723 E(NCS )=0.000 E(NOE )=47.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-34705.922 grad(E)=2.714 E(BOND)=1129.001 E(ANGL)=428.655 | | E(DIHE)=3867.269 E(IMPR)=113.570 E(VDW )=3214.354 E(ELEC)=-43513.152 | | E(HARM)=0.000 E(CDIH)=6.724 E(NCS )=0.000 E(NOE )=47.657 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-34724.378 grad(E)=2.794 E(BOND)=1120.857 E(ANGL)=424.954 | | E(DIHE)=3867.611 E(IMPR)=111.794 E(VDW )=3210.457 E(ELEC)=-43514.082 | | E(HARM)=0.000 E(CDIH)=6.585 E(NCS )=0.000 E(NOE )=47.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-34724.566 grad(E)=2.527 E(BOND)=1121.334 E(ANGL)=425.115 | | E(DIHE)=3867.571 E(IMPR)=110.552 E(VDW )=3210.801 E(ELEC)=-43513.997 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=47.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-34745.761 grad(E)=2.141 E(BOND)=1114.050 E(ANGL)=421.578 | | E(DIHE)=3867.505 E(IMPR)=108.556 E(VDW )=3206.297 E(ELEC)=-43517.446 | | E(HARM)=0.000 E(CDIH)=6.516 E(NCS )=0.000 E(NOE )=47.183 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-34748.023 grad(E)=2.888 E(BOND)=1112.668 E(ANGL)=420.978 | | E(DIHE)=3867.507 E(IMPR)=111.876 E(VDW )=3204.365 E(ELEC)=-43518.994 | | E(HARM)=0.000 E(CDIH)=6.514 E(NCS )=0.000 E(NOE )=47.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-34773.590 grad(E)=2.458 E(BOND)=1110.235 E(ANGL)=417.390 | | E(DIHE)=3867.217 E(IMPR)=108.319 E(VDW )=3197.188 E(ELEC)=-43527.029 | | E(HARM)=0.000 E(CDIH)=6.422 E(NCS )=0.000 E(NOE )=46.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-34773.798 grad(E)=2.686 E(BOND)=1110.550 E(ANGL)=417.364 | | E(DIHE)=3867.203 E(IMPR)=109.330 E(VDW )=3196.525 E(ELEC)=-43527.818 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=46.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-34790.739 grad(E)=3.079 E(BOND)=1111.680 E(ANGL)=413.814 | | E(DIHE)=3867.465 E(IMPR)=112.111 E(VDW )=3190.111 E(ELEC)=-43538.669 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=46.344 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-34791.778 grad(E)=2.427 E(BOND)=1110.697 E(ANGL)=414.008 | | E(DIHE)=3867.395 E(IMPR)=108.638 E(VDW )=3191.277 E(ELEC)=-43536.578 | | E(HARM)=0.000 E(CDIH)=6.390 E(NCS )=0.000 E(NOE )=46.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-34813.375 grad(E)=1.732 E(BOND)=1111.413 E(ANGL)=409.506 | | E(DIHE)=3867.510 E(IMPR)=104.942 E(VDW )=3187.400 E(ELEC)=-43546.817 | | E(HARM)=0.000 E(CDIH)=6.445 E(NCS )=0.000 E(NOE )=46.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-34819.541 grad(E)=2.457 E(BOND)=1116.271 E(ANGL)=408.014 | | E(DIHE)=3867.681 E(IMPR)=107.325 E(VDW )=3184.387 E(ELEC)=-43555.874 | | E(HARM)=0.000 E(CDIH)=6.554 E(NCS )=0.000 E(NOE )=46.101 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-34851.940 grad(E)=2.161 E(BOND)=1119.849 E(ANGL)=402.350 | | E(DIHE)=3867.208 E(IMPR)=108.310 E(VDW )=3179.997 E(ELEC)=-43581.702 | | E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=45.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-34852.874 grad(E)=2.548 E(BOND)=1122.243 E(ANGL)=402.624 | | E(DIHE)=3867.142 E(IMPR)=110.621 E(VDW )=3179.378 E(ELEC)=-43586.861 | | E(HARM)=0.000 E(CDIH)=6.362 E(NCS )=0.000 E(NOE )=45.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-34857.396 grad(E)=5.254 E(BOND)=1134.284 E(ANGL)=402.384 | | E(DIHE)=3867.870 E(IMPR)=130.164 E(VDW )=3177.465 E(ELEC)=-43620.804 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=45.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-34870.758 grad(E)=2.560 E(BOND)=1125.496 E(ANGL)=401.054 | | E(DIHE)=3867.482 E(IMPR)=110.881 E(VDW )=3177.915 E(ELEC)=-43605.120 | | E(HARM)=0.000 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=45.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-34886.908 grad(E)=2.043 E(BOND)=1130.798 E(ANGL)=399.374 | | E(DIHE)=3867.699 E(IMPR)=108.769 E(VDW )=3177.713 E(ELEC)=-43622.555 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=45.150 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-34887.061 grad(E)=1.849 E(BOND)=1129.881 E(ANGL)=399.314 | | E(DIHE)=3867.675 E(IMPR)=108.097 E(VDW )=3177.685 E(ELEC)=-43621.018 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=45.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-34896.359 grad(E)=1.650 E(BOND)=1130.048 E(ANGL)=397.414 | | E(DIHE)=3867.491 E(IMPR)=106.536 E(VDW )=3178.135 E(ELEC)=-43627.302 | | E(HARM)=0.000 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=45.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-34896.440 grad(E)=1.810 E(BOND)=1130.233 E(ANGL)=397.324 | | E(DIHE)=3867.476 E(IMPR)=106.952 E(VDW )=3178.197 E(ELEC)=-43627.946 | | E(HARM)=0.000 E(CDIH)=6.215 E(NCS )=0.000 E(NOE )=45.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-34907.026 grad(E)=1.600 E(BOND)=1128.131 E(ANGL)=395.102 | | E(DIHE)=3867.402 E(IMPR)=105.540 E(VDW )=3179.079 E(ELEC)=-43633.594 | | E(HARM)=0.000 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=45.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-34907.373 grad(E)=1.907 E(BOND)=1128.072 E(ANGL)=394.878 | | E(DIHE)=3867.396 E(IMPR)=106.455 E(VDW )=3179.316 E(ELEC)=-43634.813 | | E(HARM)=0.000 E(CDIH)=6.265 E(NCS )=0.000 E(NOE )=45.060 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-34920.870 grad(E)=1.716 E(BOND)=1124.248 E(ANGL)=393.378 | | E(DIHE)=3867.484 E(IMPR)=104.806 E(VDW )=3180.784 E(ELEC)=-43642.704 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=44.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-34921.656 grad(E)=2.165 E(BOND)=1123.838 E(ANGL)=393.459 | | E(DIHE)=3867.531 E(IMPR)=106.188 E(VDW )=3181.348 E(ELEC)=-43645.112 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=44.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-34933.667 grad(E)=2.023 E(BOND)=1121.329 E(ANGL)=393.835 | | E(DIHE)=3867.699 E(IMPR)=105.474 E(VDW )=3183.902 E(ELEC)=-43656.851 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=44.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-34933.979 grad(E)=1.720 E(BOND)=1121.284 E(ANGL)=393.536 | | E(DIHE)=3867.667 E(IMPR)=104.332 E(VDW )=3183.491 E(ELEC)=-43655.244 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=44.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-34944.566 grad(E)=1.059 E(BOND)=1118.840 E(ANGL)=392.678 | | E(DIHE)=3867.038 E(IMPR)=102.914 E(VDW )=3184.803 E(ELEC)=-43661.907 | | E(HARM)=0.000 E(CDIH)=6.106 E(NCS )=0.000 E(NOE )=44.963 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-34946.160 grad(E)=1.342 E(BOND)=1119.008 E(ANGL)=393.026 | | E(DIHE)=3866.715 E(IMPR)=103.906 E(VDW )=3185.688 E(ELEC)=-43665.669 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=44.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-34954.765 grad(E)=1.374 E(BOND)=1116.689 E(ANGL)=391.577 | | E(DIHE)=3866.528 E(IMPR)=103.322 E(VDW )=3187.126 E(ELEC)=-43671.239 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=45.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-34954.992 grad(E)=1.616 E(BOND)=1116.604 E(ANGL)=391.540 | | E(DIHE)=3866.504 E(IMPR)=103.962 E(VDW )=3187.435 E(ELEC)=-43672.297 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=45.137 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-34961.410 grad(E)=2.348 E(BOND)=1115.954 E(ANGL)=390.444 | | E(DIHE)=3866.301 E(IMPR)=106.864 E(VDW )=3189.160 E(ELEC)=-43681.482 | | E(HARM)=0.000 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=45.337 | | 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= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-34961.929 grad(E)=1.811 E(BOND)=1115.825 E(ANGL)=390.490 | | E(DIHE)=3866.338 E(IMPR)=104.861 E(VDW )=3188.750 E(ELEC)=-43679.516 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=45.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-34971.845 grad(E)=1.193 E(BOND)=1116.221 E(ANGL)=389.707 | | E(DIHE)=3866.108 E(IMPR)=103.258 E(VDW )=3190.326 E(ELEC)=-43688.871 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=45.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-34974.085 grad(E)=1.585 E(BOND)=1117.934 E(ANGL)=390.122 | | E(DIHE)=3865.981 E(IMPR)=104.509 E(VDW )=3191.717 E(ELEC)=-43695.867 | | E(HARM)=0.000 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=45.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-34982.124 grad(E)=1.891 E(BOND)=1120.749 E(ANGL)=390.329 | | E(DIHE)=3865.999 E(IMPR)=105.251 E(VDW )=3194.465 E(ELEC)=-43710.679 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=45.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-34982.275 grad(E)=1.654 E(BOND)=1120.207 E(ANGL)=390.170 | | E(DIHE)=3865.990 E(IMPR)=104.441 E(VDW )=3194.105 E(ELEC)=-43708.914 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=45.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-34991.414 grad(E)=1.272 E(BOND)=1122.941 E(ANGL)=390.512 | | E(DIHE)=3865.966 E(IMPR)=103.557 E(VDW )=3196.640 E(ELEC)=-43722.884 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=45.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-34991.539 grad(E)=1.423 E(BOND)=1123.597 E(ANGL)=390.733 | | E(DIHE)=3865.971 E(IMPR)=103.981 E(VDW )=3197.010 E(ELEC)=-43724.708 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=46.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-34998.970 grad(E)=1.415 E(BOND)=1124.497 E(ANGL)=389.968 | | E(DIHE)=3865.877 E(IMPR)=104.117 E(VDW )=3199.510 E(ELEC)=-43734.674 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=46.076 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-34999.024 grad(E)=1.540 E(BOND)=1124.732 E(ANGL)=389.990 | | E(DIHE)=3865.875 E(IMPR)=104.487 E(VDW )=3199.760 E(ELEC)=-43735.593 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=46.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-35004.814 grad(E)=1.633 E(BOND)=1126.729 E(ANGL)=389.369 | | E(DIHE)=3866.059 E(IMPR)=103.855 E(VDW )=3203.153 E(ELEC)=-43745.683 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=46.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-35005.127 grad(E)=1.301 E(BOND)=1126.066 E(ANGL)=389.305 | | E(DIHE)=3866.019 E(IMPR)=103.118 E(VDW )=3202.492 E(ELEC)=-43743.827 | | E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=46.104 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-35011.013 grad(E)=0.900 E(BOND)=1126.520 E(ANGL)=388.417 | | E(DIHE)=3865.668 E(IMPR)=102.346 E(VDW )=3204.733 E(ELEC)=-43750.458 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=46.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-35011.846 grad(E)=1.196 E(BOND)=1127.383 E(ANGL)=388.317 | | E(DIHE)=3865.513 E(IMPR)=103.160 E(VDW )=3206.018 E(ELEC)=-43754.048 | | E(HARM)=0.000 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=46.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-35018.264 grad(E)=1.259 E(BOND)=1127.253 E(ANGL)=388.294 | | E(DIHE)=3865.366 E(IMPR)=102.633 E(VDW )=3209.655 E(ELEC)=-43763.225 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=46.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-35018.374 grad(E)=1.435 E(BOND)=1127.448 E(ANGL)=388.442 | | E(DIHE)=3865.351 E(IMPR)=102.991 E(VDW )=3210.220 E(ELEC)=-43764.585 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=46.090 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-35022.153 grad(E)=2.003 E(BOND)=1126.565 E(ANGL)=388.638 | | E(DIHE)=3865.338 E(IMPR)=104.341 E(VDW )=3214.981 E(ELEC)=-43773.593 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=46.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-35022.966 grad(E)=1.344 E(BOND)=1126.543 E(ANGL)=388.383 | | E(DIHE)=3865.334 E(IMPR)=102.552 E(VDW )=3213.529 E(ELEC)=-43770.930 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=46.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-35028.544 grad(E)=0.874 E(BOND)=1124.398 E(ANGL)=387.346 | | E(DIHE)=3865.265 E(IMPR)=101.455 E(VDW )=3216.580 E(ELEC)=-43775.094 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=46.021 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-35029.500 grad(E)=1.144 E(BOND)=1123.832 E(ANGL)=387.201 | | E(DIHE)=3865.240 E(IMPR)=101.877 E(VDW )=3218.551 E(ELEC)=-43777.666 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=45.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-35033.603 grad(E)=1.274 E(BOND)=1121.788 E(ANGL)=385.999 | | E(DIHE)=3865.318 E(IMPR)=102.016 E(VDW )=3222.056 E(ELEC)=-43782.232 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=45.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-35033.676 grad(E)=1.118 E(BOND)=1121.919 E(ANGL)=386.065 | | E(DIHE)=3865.306 E(IMPR)=101.649 E(VDW )=3221.635 E(ELEC)=-43781.699 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=45.907 | | E(COUP)=0.000 E(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 =-35037.725 grad(E)=0.953 E(BOND)=1121.087 E(ANGL)=385.672 | | E(DIHE)=3865.148 E(IMPR)=101.569 E(VDW )=3224.535 E(ELEC)=-43787.189 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=45.821 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-35037.726 grad(E)=0.968 E(BOND)=1121.091 E(ANGL)=385.677 | | E(DIHE)=3865.146 E(IMPR)=101.601 E(VDW )=3224.584 E(ELEC)=-43787.279 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=45.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-35041.010 grad(E)=1.070 E(BOND)=1121.328 E(ANGL)=385.950 | | E(DIHE)=3865.089 E(IMPR)=101.864 E(VDW )=3226.914 E(ELEC)=-43793.478 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=45.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-35041.030 grad(E)=1.158 E(BOND)=1121.399 E(ANGL)=386.006 | | E(DIHE)=3865.086 E(IMPR)=102.052 E(VDW )=3227.117 E(ELEC)=-43794.005 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=45.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-35044.668 grad(E)=0.984 E(BOND)=1122.406 E(ANGL)=386.519 | | E(DIHE)=3865.054 E(IMPR)=101.709 E(VDW )=3229.689 E(ELEC)=-43801.276 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=45.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-35044.706 grad(E)=1.087 E(BOND)=1122.597 E(ANGL)=386.628 | | E(DIHE)=3865.053 E(IMPR)=101.900 E(VDW )=3229.988 E(ELEC)=-43802.096 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=45.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-35048.974 grad(E)=0.821 E(BOND)=1123.548 E(ANGL)=386.254 | | E(DIHE)=3864.806 E(IMPR)=101.567 E(VDW )=3232.239 E(ELEC)=-43808.622 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=45.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-35049.445 grad(E)=1.089 E(BOND)=1124.355 E(ANGL)=386.322 | | E(DIHE)=3864.705 E(IMPR)=102.222 E(VDW )=3233.323 E(ELEC)=-43811.622 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=45.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-35051.888 grad(E)=1.695 E(BOND)=1126.228 E(ANGL)=385.491 | | E(DIHE)=3864.544 E(IMPR)=103.930 E(VDW )=3236.684 E(ELEC)=-43819.992 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=45.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-35052.637 grad(E)=1.085 E(BOND)=1125.342 E(ANGL)=385.562 | | E(DIHE)=3864.589 E(IMPR)=102.359 E(VDW )=3235.552 E(ELEC)=-43817.264 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=45.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-35056.236 grad(E)=0.792 E(BOND)=1126.459 E(ANGL)=384.805 | | E(DIHE)=3864.686 E(IMPR)=101.623 E(VDW )=3237.850 E(ELEC)=-43822.786 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=45.716 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-35056.307 grad(E)=0.902 E(BOND)=1126.769 E(ANGL)=384.766 | | E(DIHE)=3864.706 E(IMPR)=101.778 E(VDW )=3238.236 E(ELEC)=-43823.678 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=45.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-35059.906 grad(E)=0.683 E(BOND)=1127.439 E(ANGL)=384.284 | | E(DIHE)=3864.775 E(IMPR)=101.322 E(VDW )=3240.364 E(ELEC)=-43829.117 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=45.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-35060.653 grad(E)=0.976 E(BOND)=1128.474 E(ANGL)=384.300 | | E(DIHE)=3864.843 E(IMPR)=101.767 E(VDW )=3241.935 E(ELEC)=-43832.962 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=45.684 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-35063.227 grad(E)=1.445 E(BOND)=1129.982 E(ANGL)=384.630 | | E(DIHE)=3864.697 E(IMPR)=102.821 E(VDW )=3245.975 E(ELEC)=-43842.411 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=45.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-35063.740 grad(E)=0.987 E(BOND)=1129.318 E(ANGL)=384.374 | | E(DIHE)=3864.731 E(IMPR)=101.698 E(VDW )=3244.772 E(ELEC)=-43839.678 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=45.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-35067.022 grad(E)=0.861 E(BOND)=1129.146 E(ANGL)=384.298 | | E(DIHE)=3864.605 E(IMPR)=101.059 E(VDW )=3247.834 E(ELEC)=-43845.141 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=45.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-35067.036 grad(E)=0.917 E(BOND)=1129.190 E(ANGL)=384.326 | | E(DIHE)=3864.598 E(IMPR)=101.125 E(VDW )=3248.048 E(ELEC)=-43845.510 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=45.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-35069.493 grad(E)=1.168 E(BOND)=1127.597 E(ANGL)=383.763 | | E(DIHE)=3864.770 E(IMPR)=100.955 E(VDW )=3251.210 E(ELEC)=-43849.043 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=45.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-35069.539 grad(E)=1.022 E(BOND)=1127.728 E(ANGL)=383.790 | | E(DIHE)=3864.747 E(IMPR)=100.747 E(VDW )=3250.824 E(ELEC)=-43848.622 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=45.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-35072.346 grad(E)=0.760 E(BOND)=1125.946 E(ANGL)=383.286 | | E(DIHE)=3864.887 E(IMPR)=100.056 E(VDW )=3253.887 E(ELEC)=-43851.707 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=45.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-35072.387 grad(E)=0.853 E(BOND)=1125.777 E(ANGL)=383.269 | | E(DIHE)=3864.908 E(IMPR)=100.161 E(VDW )=3254.318 E(ELEC)=-43852.131 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=45.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-35074.995 grad(E)=0.639 E(BOND)=1124.891 E(ANGL)=383.022 | | E(DIHE)=3864.756 E(IMPR)=99.912 E(VDW )=3257.002 E(ELEC)=-43855.943 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=45.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-35075.284 grad(E)=0.846 E(BOND)=1124.722 E(ANGL)=383.060 | | E(DIHE)=3864.695 E(IMPR)=100.273 E(VDW )=3258.264 E(ELEC)=-43857.697 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=45.939 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-35076.931 grad(E)=1.300 E(BOND)=1125.199 E(ANGL)=383.226 | | E(DIHE)=3864.608 E(IMPR)=101.341 E(VDW )=3262.359 E(ELEC)=-43865.072 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=45.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-35077.289 grad(E)=0.879 E(BOND)=1124.907 E(ANGL)=383.073 | | E(DIHE)=3864.630 E(IMPR)=100.457 E(VDW )=3261.126 E(ELEC)=-43862.883 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=45.939 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-35079.665 grad(E)=0.637 E(BOND)=1125.439 E(ANGL)=383.151 | | E(DIHE)=3864.557 E(IMPR)=100.200 E(VDW )=3264.109 E(ELEC)=-43868.480 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=45.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-35079.749 grad(E)=0.754 E(BOND)=1125.673 E(ANGL)=383.240 | | E(DIHE)=3864.545 E(IMPR)=100.390 E(VDW )=3264.795 E(ELEC)=-43869.744 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=45.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-35082.209 grad(E)=0.643 E(BOND)=1125.575 E(ANGL)=382.894 | | E(DIHE)=3864.452 E(IMPR)=100.117 E(VDW )=3267.564 E(ELEC)=-43874.176 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=45.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-35082.561 grad(E)=0.904 E(BOND)=1125.804 E(ANGL)=382.883 | | E(DIHE)=3864.409 E(IMPR)=100.444 E(VDW )=3269.110 E(ELEC)=-43876.595 | | E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=45.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-35084.039 grad(E)=1.380 E(BOND)=1126.755 E(ANGL)=382.975 | | E(DIHE)=3864.129 E(IMPR)=101.085 E(VDW )=3273.643 E(ELEC)=-43884.070 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=46.005 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-35084.468 grad(E)=0.890 E(BOND)=1126.314 E(ANGL)=382.858 | | E(DIHE)=3864.215 E(IMPR)=100.227 E(VDW )=3272.165 E(ELEC)=-43881.669 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=45.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-35086.932 grad(E)=0.603 E(BOND)=1127.266 E(ANGL)=383.006 | | E(DIHE)=3864.001 E(IMPR)=99.644 E(VDW )=3275.126 E(ELEC)=-43887.412 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=45.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-35087.242 grad(E)=0.787 E(BOND)=1127.995 E(ANGL)=383.238 | | E(DIHE)=3863.902 E(IMPR)=99.811 E(VDW )=3276.643 E(ELEC)=-43890.293 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=45.971 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-35089.540 grad(E)=0.759 E(BOND)=1129.482 E(ANGL)=383.595 | | E(DIHE)=3863.991 E(IMPR)=99.526 E(VDW )=3280.169 E(ELEC)=-43897.686 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=45.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-35089.549 grad(E)=0.806 E(BOND)=1129.607 E(ANGL)=383.638 | | E(DIHE)=3863.998 E(IMPR)=99.590 E(VDW )=3280.398 E(ELEC)=-43898.156 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=45.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-35091.752 grad(E)=0.762 E(BOND)=1130.574 E(ANGL)=383.651 | | E(DIHE)=3863.925 E(IMPR)=99.965 E(VDW )=3284.081 E(ELEC)=-43905.229 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=45.798 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-35091.756 grad(E)=0.729 E(BOND)=1130.508 E(ANGL)=383.636 | | E(DIHE)=3863.928 E(IMPR)=99.894 E(VDW )=3283.921 E(ELEC)=-43904.927 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=45.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-35094.002 grad(E)=0.600 E(BOND)=1130.045 E(ANGL)=382.953 | | E(DIHE)=3863.911 E(IMPR)=99.888 E(VDW )=3286.803 E(ELEC)=-43908.780 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=45.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-35094.146 grad(E)=0.758 E(BOND)=1130.057 E(ANGL)=382.835 | | E(DIHE)=3863.911 E(IMPR)=100.174 E(VDW )=3287.759 E(ELEC)=-43910.032 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=45.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-35095.980 grad(E)=1.101 E(BOND)=1129.296 E(ANGL)=382.435 | | E(DIHE)=3863.964 E(IMPR)=100.832 E(VDW )=3291.424 E(ELEC)=-43914.838 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=45.416 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-35096.084 grad(E)=0.882 E(BOND)=1129.353 E(ANGL)=382.452 | | E(DIHE)=3863.951 E(IMPR)=100.422 E(VDW )=3290.721 E(ELEC)=-43913.933 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=45.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-35098.160 grad(E)=0.678 E(BOND)=1128.949 E(ANGL)=382.566 | | E(DIHE)=3864.194 E(IMPR)=100.110 E(VDW )=3293.679 E(ELEC)=-43918.390 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=45.296 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-35098.170 grad(E)=0.726 E(BOND)=1128.950 E(ANGL)=382.595 | | E(DIHE)=3864.213 E(IMPR)=100.175 E(VDW )=3293.907 E(ELEC)=-43918.728 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=45.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-35100.035 grad(E)=0.581 E(BOND)=1128.712 E(ANGL)=383.205 | | E(DIHE)=3864.321 E(IMPR)=99.650 E(VDW )=3296.220 E(ELEC)=-43922.768 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=45.187 | | 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= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-35100.248 grad(E)=0.782 E(BOND)=1128.771 E(ANGL)=383.611 | | E(DIHE)=3864.378 E(IMPR)=99.741 E(VDW )=3297.328 E(ELEC)=-43924.667 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=45.142 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-35101.364 grad(E)=1.094 E(BOND)=1128.719 E(ANGL)=384.726 | | E(DIHE)=3864.283 E(IMPR)=100.298 E(VDW )=3300.758 E(ELEC)=-43930.637 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=45.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-35101.668 grad(E)=0.706 E(BOND)=1128.631 E(ANGL)=384.306 | | E(DIHE)=3864.310 E(IMPR)=99.658 E(VDW )=3299.661 E(ELEC)=-43928.751 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=45.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-35103.269 grad(E)=0.501 E(BOND)=1128.251 E(ANGL)=384.238 | | E(DIHE)=3864.340 E(IMPR)=99.441 E(VDW )=3301.624 E(ELEC)=-43931.588 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=44.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-35103.554 grad(E)=0.684 E(BOND)=1128.221 E(ANGL)=384.329 | | E(DIHE)=3864.365 E(IMPR)=99.651 E(VDW )=3302.889 E(ELEC)=-43933.387 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=44.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-35105.067 grad(E)=0.838 E(BOND)=1128.059 E(ANGL)=383.663 | | E(DIHE)=3864.458 E(IMPR)=99.711 E(VDW )=3306.007 E(ELEC)=-43937.209 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=44.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-35105.101 grad(E)=0.725 E(BOND)=1128.038 E(ANGL)=383.720 | | E(DIHE)=3864.445 E(IMPR)=99.552 E(VDW )=3305.600 E(ELEC)=-43936.717 | | E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=44.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-35107.011 grad(E)=0.556 E(BOND)=1128.330 E(ANGL)=382.980 | | E(DIHE)=3864.336 E(IMPR)=99.657 E(VDW )=3308.301 E(ELEC)=-43940.856 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=44.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-35107.123 grad(E)=0.692 E(BOND)=1128.556 E(ANGL)=382.835 | | E(DIHE)=3864.307 E(IMPR)=99.915 E(VDW )=3309.144 E(ELEC)=-43942.126 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=44.822 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-35108.725 grad(E)=0.910 E(BOND)=1129.729 E(ANGL)=382.874 | | E(DIHE)=3864.370 E(IMPR)=100.147 E(VDW )=3312.451 E(ELEC)=-43948.629 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=44.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-35108.753 grad(E)=0.801 E(BOND)=1129.551 E(ANGL)=382.841 | | E(DIHE)=3864.361 E(IMPR)=99.987 E(VDW )=3312.064 E(ELEC)=-43947.880 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=44.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-35110.227 grad(E)=0.751 E(BOND)=1130.746 E(ANGL)=383.310 | | E(DIHE)=3864.500 E(IMPR)=99.727 E(VDW )=3315.015 E(ELEC)=-43953.926 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=44.931 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-35110.241 grad(E)=0.682 E(BOND)=1130.615 E(ANGL)=383.251 | | E(DIHE)=3864.487 E(IMPR)=99.659 E(VDW )=3314.756 E(ELEC)=-43953.401 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=44.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-35111.821 grad(E)=0.456 E(BOND)=1130.943 E(ANGL)=383.293 | | E(DIHE)=3864.503 E(IMPR)=99.400 E(VDW )=3316.647 E(ELEC)=-43956.997 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=44.963 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-35112.259 grad(E)=0.610 E(BOND)=1131.496 E(ANGL)=383.513 | | E(DIHE)=3864.531 E(IMPR)=99.605 E(VDW )=3318.322 E(ELEC)=-43960.122 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=44.998 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-35114.089 grad(E)=0.591 E(BOND)=1131.231 E(ANGL)=383.095 | | E(DIHE)=3864.433 E(IMPR)=99.443 E(VDW )=3321.233 E(ELEC)=-43963.976 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=45.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-35114.122 grad(E)=0.674 E(BOND)=1131.269 E(ANGL)=383.081 | | E(DIHE)=3864.420 E(IMPR)=99.520 E(VDW )=3321.686 E(ELEC)=-43964.564 | | E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=45.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-35115.086 grad(E)=1.087 E(BOND)=1131.147 E(ANGL)=382.962 | | E(DIHE)=3864.322 E(IMPR)=99.873 E(VDW )=3325.203 E(ELEC)=-43969.124 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=45.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-35115.379 grad(E)=0.700 E(BOND)=1131.084 E(ANGL)=382.942 | | E(DIHE)=3864.351 E(IMPR)=99.334 E(VDW )=3324.047 E(ELEC)=-43967.644 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=45.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-35117.014 grad(E)=0.511 E(BOND)=1130.940 E(ANGL)=382.808 | | E(DIHE)=3864.382 E(IMPR)=99.256 E(VDW )=3326.319 E(ELEC)=-43971.254 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=45.216 | | 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= 0.0001 ----------------------- | Etotal =-35117.177 grad(E)=0.666 E(BOND)=1131.028 E(ANGL)=382.853 | | E(DIHE)=3864.399 E(IMPR)=99.473 E(VDW )=3327.311 E(ELEC)=-43972.804 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=45.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-35118.572 grad(E)=0.822 E(BOND)=1130.975 E(ANGL)=382.915 | | E(DIHE)=3864.460 E(IMPR)=99.915 E(VDW )=3330.115 E(ELEC)=-43977.562 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=45.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-35118.601 grad(E)=0.714 E(BOND)=1130.944 E(ANGL)=382.881 | | E(DIHE)=3864.451 E(IMPR)=99.729 E(VDW )=3329.761 E(ELEC)=-43976.970 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=45.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-35120.103 grad(E)=0.604 E(BOND)=1130.646 E(ANGL)=382.810 | | E(DIHE)=3864.534 E(IMPR)=99.558 E(VDW )=3332.141 E(ELEC)=-43980.456 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=45.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-35120.108 grad(E)=0.638 E(BOND)=1130.649 E(ANGL)=382.818 | | E(DIHE)=3864.539 E(IMPR)=99.593 E(VDW )=3332.282 E(ELEC)=-43980.660 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=45.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-35121.347 grad(E)=0.654 E(BOND)=1129.905 E(ANGL)=382.542 | | E(DIHE)=3864.686 E(IMPR)=99.521 E(VDW )=3334.269 E(ELEC)=-43982.945 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=45.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-35121.348 grad(E)=0.674 E(BOND)=1129.889 E(ANGL)=382.538 | | E(DIHE)=3864.691 E(IMPR)=99.542 E(VDW )=3334.330 E(ELEC)=-43983.015 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=45.406 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-35122.613 grad(E)=0.555 E(BOND)=1129.254 E(ANGL)=382.458 | | E(DIHE)=3864.785 E(IMPR)=99.455 E(VDW )=3336.335 E(ELEC)=-43985.560 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=45.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-35122.614 grad(E)=0.566 E(BOND)=1129.247 E(ANGL)=382.461 | | E(DIHE)=3864.787 E(IMPR)=99.468 E(VDW )=3336.376 E(ELEC)=-43985.611 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=45.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-35123.906 grad(E)=0.408 E(BOND)=1129.376 E(ANGL)=382.489 | | E(DIHE)=3864.783 E(IMPR)=99.349 E(VDW )=3337.851 E(ELEC)=-43988.393 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=45.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0002 ----------------------- | Etotal =-35124.236 grad(E)=0.579 E(BOND)=1129.707 E(ANGL)=382.656 | | E(DIHE)=3864.787 E(IMPR)=99.576 E(VDW )=3339.081 E(ELEC)=-43990.671 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=45.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-35125.503 grad(E)=0.822 E(BOND)=1131.468 E(ANGL)=382.951 | | E(DIHE)=3864.751 E(IMPR)=100.030 E(VDW )=3341.804 E(ELEC)=-43997.155 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=45.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-35125.567 grad(E)=0.666 E(BOND)=1131.084 E(ANGL)=382.853 | | E(DIHE)=3864.756 E(IMPR)=99.784 E(VDW )=3341.309 E(ELEC)=-43995.992 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=45.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-35126.582 grad(E)=0.799 E(BOND)=1132.478 E(ANGL)=382.910 | | E(DIHE)=3864.735 E(IMPR)=99.968 E(VDW )=3343.622 E(ELEC)=-44000.937 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=45.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-35126.643 grad(E)=0.634 E(BOND)=1132.165 E(ANGL)=382.872 | | E(DIHE)=3864.738 E(IMPR)=99.759 E(VDW )=3343.175 E(ELEC)=-43999.992 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=45.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-35127.906 grad(E)=0.479 E(BOND)=1132.599 E(ANGL)=382.612 | | E(DIHE)=3864.741 E(IMPR)=99.596 E(VDW )=3344.904 E(ELEC)=-44002.968 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=45.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-35128.030 grad(E)=0.627 E(BOND)=1132.889 E(ANGL)=382.567 | | E(DIHE)=3864.745 E(IMPR)=99.746 E(VDW )=3345.648 E(ELEC)=-44004.230 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=45.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-35129.187 grad(E)=0.693 E(BOND)=1133.185 E(ANGL)=382.381 | | E(DIHE)=3864.689 E(IMPR)=100.034 E(VDW )=3348.146 E(ELEC)=-44008.193 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=45.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-35129.213 grad(E)=0.597 E(BOND)=1133.113 E(ANGL)=382.384 | | E(DIHE)=3864.695 E(IMPR)=99.882 E(VDW )=3347.817 E(ELEC)=-44007.678 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=45.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-35130.566 grad(E)=0.445 E(BOND)=1133.341 E(ANGL)=382.511 | | E(DIHE)=3864.680 E(IMPR)=99.519 E(VDW )=3349.914 E(ELEC)=-44011.070 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=45.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-35130.667 grad(E)=0.565 E(BOND)=1133.538 E(ANGL)=382.630 | | E(DIHE)=3864.678 E(IMPR)=99.560 E(VDW )=3350.673 E(ELEC)=-44012.280 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=45.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-35131.602 grad(E)=0.828 E(BOND)=1134.050 E(ANGL)=383.013 | | E(DIHE)=3864.848 E(IMPR)=99.753 E(VDW )=3353.157 E(ELEC)=-44016.898 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=45.218 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-35131.684 grad(E)=0.632 E(BOND)=1133.881 E(ANGL)=382.895 | | E(DIHE)=3864.809 E(IMPR)=99.522 E(VDW )=3352.603 E(ELEC)=-44015.879 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=45.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-35132.847 grad(E)=0.457 E(BOND)=1134.007 E(ANGL)=383.123 | | E(DIHE)=3864.803 E(IMPR)=99.558 E(VDW )=3354.479 E(ELEC)=-44019.253 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=45.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-35132.871 grad(E)=0.522 E(BOND)=1134.075 E(ANGL)=383.187 | | E(DIHE)=3864.804 E(IMPR)=99.652 E(VDW )=3354.795 E(ELEC)=-44019.815 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=45.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-35133.967 grad(E)=0.426 E(BOND)=1133.280 E(ANGL)=382.930 | | E(DIHE)=3864.727 E(IMPR)=99.711 E(VDW )=3356.402 E(ELEC)=-44021.400 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=45.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-35134.123 grad(E)=0.593 E(BOND)=1132.968 E(ANGL)=382.871 | | E(DIHE)=3864.691 E(IMPR)=99.957 E(VDW )=3357.286 E(ELEC)=-44022.259 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=45.059 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-35134.825 grad(E)=0.903 E(BOND)=1131.879 E(ANGL)=382.550 | | E(DIHE)=3864.642 E(IMPR)=100.508 E(VDW )=3359.754 E(ELEC)=-44024.440 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=44.977 | | 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= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-35134.993 grad(E)=0.600 E(BOND)=1132.148 E(ANGL)=382.605 | | E(DIHE)=3864.656 E(IMPR)=100.076 E(VDW )=3358.995 E(ELEC)=-44023.777 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=45.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-35136.076 grad(E)=0.409 E(BOND)=1131.667 E(ANGL)=382.508 | | E(DIHE)=3864.653 E(IMPR)=99.960 E(VDW )=3360.624 E(ELEC)=-44025.714 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=44.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-35136.145 grad(E)=0.505 E(BOND)=1131.585 E(ANGL)=382.523 | | E(DIHE)=3864.655 E(IMPR)=100.070 E(VDW )=3361.158 E(ELEC)=-44026.340 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=44.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-35137.197 grad(E)=0.412 E(BOND)=1131.769 E(ANGL)=382.944 | | E(DIHE)=3864.637 E(IMPR)=99.820 E(VDW )=3362.473 E(ELEC)=-44028.984 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=44.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-35137.290 grad(E)=0.540 E(BOND)=1131.935 E(ANGL)=383.172 | | E(DIHE)=3864.633 E(IMPR)=99.877 E(VDW )=3363.004 E(ELEC)=-44030.036 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=44.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-35138.090 grad(E)=0.721 E(BOND)=1132.525 E(ANGL)=383.754 | | E(DIHE)=3864.462 E(IMPR)=100.037 E(VDW )=3364.734 E(ELEC)=-44033.727 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=44.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-35138.170 grad(E)=0.540 E(BOND)=1132.337 E(ANGL)=383.587 | | E(DIHE)=3864.500 E(IMPR)=99.828 E(VDW )=3364.330 E(ELEC)=-44032.875 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=44.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-35139.196 grad(E)=0.456 E(BOND)=1132.626 E(ANGL)=383.476 | | E(DIHE)=3864.482 E(IMPR)=99.652 E(VDW )=3365.606 E(ELEC)=-44035.199 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=44.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-35139.226 grad(E)=0.538 E(BOND)=1132.735 E(ANGL)=383.484 | | E(DIHE)=3864.479 E(IMPR)=99.706 E(VDW )=3365.872 E(ELEC)=-44035.676 | | E(HARM)=0.000 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=44.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-35139.924 grad(E)=0.779 E(BOND)=1133.168 E(ANGL)=383.196 | | E(DIHE)=3864.399 E(IMPR)=99.919 E(VDW )=3367.263 E(ELEC)=-44038.009 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=44.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-35140.014 grad(E)=0.566 E(BOND)=1133.015 E(ANGL)=383.239 | | E(DIHE)=3864.418 E(IMPR)=99.681 E(VDW )=3366.908 E(ELEC)=-44037.422 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-35141.007 grad(E)=0.398 E(BOND)=1133.399 E(ANGL)=383.110 | | E(DIHE)=3864.266 E(IMPR)=99.542 E(VDW )=3367.845 E(ELEC)=-44039.268 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=44.840 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-35141.080 grad(E)=0.499 E(BOND)=1133.614 E(ANGL)=383.114 | | E(DIHE)=3864.214 E(IMPR)=99.626 E(VDW )=3368.182 E(ELEC)=-44039.916 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=44.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-35141.899 grad(E)=0.591 E(BOND)=1134.087 E(ANGL)=383.460 | | E(DIHE)=3864.010 E(IMPR)=99.762 E(VDW )=3369.074 E(ELEC)=-44042.401 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=44.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-35141.899 grad(E)=0.583 E(BOND)=1134.079 E(ANGL)=383.454 | | E(DIHE)=3864.013 E(IMPR)=99.754 E(VDW )=3369.063 E(ELEC)=-44042.370 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=44.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-35142.820 grad(E)=0.417 E(BOND)=1134.532 E(ANGL)=383.994 | | E(DIHE)=3863.787 E(IMPR)=99.564 E(VDW )=3369.922 E(ELEC)=-44044.794 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=44.905 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-35142.835 grad(E)=0.468 E(BOND)=1134.625 E(ANGL)=384.089 | | E(DIHE)=3863.756 E(IMPR)=99.599 E(VDW )=3370.045 E(ELEC)=-44045.135 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=44.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-35143.711 grad(E)=0.340 E(BOND)=1134.597 E(ANGL)=383.967 | | E(DIHE)=3863.765 E(IMPR)=99.456 E(VDW )=3370.552 E(ELEC)=-44046.235 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=44.929 | | 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= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-35143.951 grad(E)=0.484 E(BOND)=1134.743 E(ANGL)=383.967 | | E(DIHE)=3863.777 E(IMPR)=99.540 E(VDW )=3371.002 E(ELEC)=-44047.180 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=44.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1236939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-35144.640 grad(E)=0.743 E(BOND)=1134.368 E(ANGL)=383.402 | | E(DIHE)=3863.971 E(IMPR)=99.804 E(VDW )=3371.701 E(ELEC)=-44048.108 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=44.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-35144.758 grad(E)=0.521 E(BOND)=1134.409 E(ANGL)=383.519 | | E(DIHE)=3863.916 E(IMPR)=99.537 E(VDW )=3371.502 E(ELEC)=-44047.853 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=44.961 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-35145.564 grad(E)=0.493 E(BOND)=1133.886 E(ANGL)=383.147 | | E(DIHE)=3863.956 E(IMPR)=99.646 E(VDW )=3371.954 E(ELEC)=-44048.412 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=44.973 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-35145.564 grad(E)=0.492 E(BOND)=1133.887 E(ANGL)=383.148 | | E(DIHE)=3863.956 E(IMPR)=99.645 E(VDW )=3371.953 E(ELEC)=-44048.410 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=44.973 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-35146.230 grad(E)=0.533 E(BOND)=1133.473 E(ANGL)=383.195 | | E(DIHE)=3864.032 E(IMPR)=99.611 E(VDW )=3372.409 E(ELEC)=-44049.276 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=44.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-35146.233 grad(E)=0.498 E(BOND)=1133.491 E(ANGL)=383.187 | | E(DIHE)=3864.027 E(IMPR)=99.583 E(VDW )=3372.380 E(ELEC)=-44049.221 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=44.992 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-35146.996 grad(E)=0.393 E(BOND)=1133.237 E(ANGL)=383.473 | | E(DIHE)=3864.157 E(IMPR)=99.316 E(VDW )=3372.786 E(ELEC)=-44050.313 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=45.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-35147.011 grad(E)=0.450 E(BOND)=1133.221 E(ANGL)=383.536 | | E(DIHE)=3864.179 E(IMPR)=99.335 E(VDW )=3372.854 E(ELEC)=-44050.490 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=45.021 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-35147.834 grad(E)=0.332 E(BOND)=1133.084 E(ANGL)=383.629 | | E(DIHE)=3864.173 E(IMPR)=99.116 E(VDW )=3373.234 E(ELEC)=-44051.396 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=45.038 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-35147.913 grad(E)=0.432 E(BOND)=1133.104 E(ANGL)=383.721 | | E(DIHE)=3864.173 E(IMPR)=99.147 E(VDW )=3373.400 E(ELEC)=-44051.775 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=45.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-35148.542 grad(E)=0.639 E(BOND)=1132.911 E(ANGL)=383.228 | | E(DIHE)=3864.109 E(IMPR)=99.353 E(VDW )=3373.904 E(ELEC)=-44052.400 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=45.044 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-35148.582 grad(E)=0.508 E(BOND)=1132.913 E(ANGL)=383.302 | | E(DIHE)=3864.120 E(IMPR)=99.216 E(VDW )=3373.803 E(ELEC)=-44052.279 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=45.044 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-35149.259 grad(E)=0.425 E(BOND)=1132.953 E(ANGL)=382.758 | | E(DIHE)=3864.095 E(IMPR)=99.203 E(VDW )=3374.212 E(ELEC)=-44052.874 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=45.035 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-35149.259 grad(E)=0.430 E(BOND)=1132.955 E(ANGL)=382.753 | | E(DIHE)=3864.095 E(IMPR)=99.208 E(VDW )=3374.217 E(ELEC)=-44052.881 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=45.035 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-35149.941 grad(E)=0.329 E(BOND)=1133.304 E(ANGL)=382.558 | | E(DIHE)=3864.121 E(IMPR)=99.144 E(VDW )=3374.470 E(ELEC)=-44053.912 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=45.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-35150.082 grad(E)=0.470 E(BOND)=1133.647 E(ANGL)=382.483 | | E(DIHE)=3864.141 E(IMPR)=99.260 E(VDW )=3374.655 E(ELEC)=-44054.633 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=45.026 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-35150.479 grad(E)=0.752 E(BOND)=1134.825 E(ANGL)=382.607 | | E(DIHE)=3864.141 E(IMPR)=99.650 E(VDW )=3374.924 E(ELEC)=-44056.938 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=45.021 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-35150.624 grad(E)=0.470 E(BOND)=1134.379 E(ANGL)=382.536 | | E(DIHE)=3864.140 E(IMPR)=99.320 E(VDW )=3374.828 E(ELEC)=-44056.155 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=45.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-35151.294 grad(E)=0.345 E(BOND)=1135.026 E(ANGL)=382.582 | | E(DIHE)=3864.095 E(IMPR)=99.265 E(VDW )=3374.963 E(ELEC)=-44057.530 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=45.018 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-35151.334 grad(E)=0.427 E(BOND)=1135.272 E(ANGL)=382.623 | | E(DIHE)=3864.082 E(IMPR)=99.337 E(VDW )=3375.008 E(ELEC)=-44057.957 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=45.016 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-35151.985 grad(E)=0.408 E(BOND)=1135.338 E(ANGL)=382.475 | | E(DIHE)=3864.010 E(IMPR)=99.239 E(VDW )=3375.089 E(ELEC)=-44058.464 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=45.004 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-35151.993 grad(E)=0.454 E(BOND)=1135.362 E(ANGL)=382.467 | | E(DIHE)=3864.001 E(IMPR)=99.269 E(VDW )=3375.100 E(ELEC)=-44058.524 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=45.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-35152.717 grad(E)=0.386 E(BOND)=1134.973 E(ANGL)=382.258 | | E(DIHE)=3863.929 E(IMPR)=99.134 E(VDW )=3375.144 E(ELEC)=-44058.480 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=44.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-35152.724 grad(E)=0.426 E(BOND)=1134.948 E(ANGL)=382.246 | | E(DIHE)=3863.922 E(IMPR)=99.160 E(VDW )=3375.150 E(ELEC)=-44058.475 | | E(HARM)=0.000 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=44.982 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-35153.466 grad(E)=0.383 E(BOND)=1134.673 E(ANGL)=382.370 | | E(DIHE)=3863.867 E(IMPR)=98.894 E(VDW )=3375.155 E(ELEC)=-44058.686 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=44.972 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-35153.486 grad(E)=0.449 E(BOND)=1134.656 E(ANGL)=382.414 | | E(DIHE)=3863.857 E(IMPR)=98.903 E(VDW )=3375.159 E(ELEC)=-44058.725 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=44.970 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-35153.864 grad(E)=0.740 E(BOND)=1134.575 E(ANGL)=382.901 | | E(DIHE)=3863.722 E(IMPR)=99.051 E(VDW )=3375.085 E(ELEC)=-44059.477 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=44.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-35153.993 grad(E)=0.469 E(BOND)=1134.560 E(ANGL)=382.711 | | E(DIHE)=3863.766 E(IMPR)=98.823 E(VDW )=3375.106 E(ELEC)=-44059.227 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=44.986 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-35154.644 grad(E)=0.306 E(BOND)=1134.361 E(ANGL)=383.019 | | E(DIHE)=3863.690 E(IMPR)=98.635 E(VDW )=3375.028 E(ELEC)=-44059.733 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=45.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-35154.701 grad(E)=0.385 E(BOND)=1134.338 E(ANGL)=383.178 | | E(DIHE)=3863.661 E(IMPR)=98.657 E(VDW )=3375.001 E(ELEC)=-44059.932 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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 | ------------------------------------------------------------------------------- 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. = 0.021, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.3)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.3)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 100 ========== set-i-atoms 64 VAL HA set-j-atoms 117 MET HG2 R= 5.135 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.235 E(NOE)= 2.756 ========== spectrum 1 restraint 546 ========== set-i-atoms 77 MET HN set-j-atoms 77 MET HE1 77 MET HE2 77 MET HE3 R= 4.360 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.210 E(NOE)= 2.208 ========== spectrum 1 restraint 1396 ========== set-i-atoms 42 ILE HA set-j-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 R= 4.211 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.221 E(NOE)= 2.448 ========== spectrum 1 restraint 1979 ========== set-i-atoms 167 HIS HB1 167 HIS HB2 set-j-atoms 168 VAL HG11 168 VAL HG12 168 VAL HG13 168 VAL HG21 168 VAL HG22 168 VAL HG23 R= 4.031 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.201 E(NOE)= 2.021 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 4 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.2)= 4 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1 ========== set-i-atoms 15 LEU HN set-j-atoms 15 LEU HB1 R= 3.516 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.136 E(NOE)= 0.920 ========== spectrum 1 restraint 100 ========== set-i-atoms 64 VAL HA set-j-atoms 117 MET HG2 R= 5.135 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.235 E(NOE)= 2.756 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.272 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.122 E(NOE)= 0.742 ========== spectrum 1 restraint 541 ========== set-i-atoms 146 THR HG21 146 THR HG22 146 THR HG23 set-j-atoms 147 PHE HE1 147 PHE HE2 R= 5.113 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.173 E(NOE)= 1.495 ========== spectrum 1 restraint 546 ========== set-i-atoms 77 MET HN set-j-atoms 77 MET HE1 77 MET HE2 77 MET HE3 R= 4.360 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.210 E(NOE)= 2.208 ========== spectrum 1 restraint 549 ========== set-i-atoms 98 VAL HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 4.805 NOE= 0.00 (- 0.00/+ 4.70) Delta= -0.105 E(NOE)= 0.548 ========== spectrum 1 restraint 559 ========== set-i-atoms 126 MET HN set-j-atoms 126 MET HE1 126 MET HE2 126 MET HE3 R= 3.955 NOE= 0.00 (- 0.00/+ 3.82) Delta= -0.135 E(NOE)= 0.912 ========== spectrum 1 restraint 564 ========== set-i-atoms 111 MET HE1 111 MET HE2 111 MET HE3 set-j-atoms 112 ALA HN R= 4.174 NOE= 0.00 (- 0.00/+ 4.03) Delta= -0.144 E(NOE)= 1.038 ========== spectrum 1 restraint 1074 ========== set-i-atoms 86 ASN HD21 set-j-atoms 90 VAL HB R= 5.106 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.196 E(NOE)= 1.920 ========== spectrum 1 restraint 1094 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD22 R= 5.063 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.143 E(NOE)= 1.017 ========== spectrum 1 restraint 1137 ========== set-i-atoms 130 TRP HZ3 set-j-atoms 132 PHE HD1 132 PHE HD2 R= 4.012 NOE= 0.00 (- 0.00/+ 3.87) Delta= -0.142 E(NOE)= 1.003 ========== spectrum 1 restraint 1146 ========== set-i-atoms 18 HIS HD2 set-j-atoms 79 VAL HG21 79 VAL HG22 79 VAL HG23 R= 4.804 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.124 E(NOE)= 0.768 ========== spectrum 1 restraint 1210 ========== set-i-atoms 16 GLN HG1 16 GLN HG2 set-j-atoms 17 LEU HN R= 4.169 NOE= 0.00 (- 0.00/+ 3.97) Delta= -0.199 E(NOE)= 1.971 ========== spectrum 1 restraint 1355 ========== set-i-atoms 35 MET HN set-j-atoms 35 MET HG1 35 MET HG2 R= 3.963 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.123 E(NOE)= 0.759 ========== spectrum 1 restraint 1396 ========== set-i-atoms 42 ILE HA set-j-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 R= 4.211 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.221 E(NOE)= 2.448 ========== spectrum 1 restraint 1551 ========== set-i-atoms 60 TYR HN set-j-atoms 126 MET HB1 126 MET HB2 R= 5.208 NOE= 0.00 (- 0.00/+ 5.10) Delta= -0.108 E(NOE)= 0.580 ========== spectrum 1 restraint 1618 ========== set-i-atoms 77 MET HG1 77 MET HG2 set-j-atoms 78 GLY HN R= 4.297 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.197 E(NOE)= 1.946 ========== spectrum 1 restraint 1742 ========== set-i-atoms 102 ILE HG21 102 ILE HG22 102 ILE HG23 set-j-atoms 111 MET HB1 111 MET HB2 R= 4.924 NOE= 0.00 (- 0.00/+ 4.81) Delta= -0.114 E(NOE)= 0.649 ========== spectrum 1 restraint 1893 ========== set-i-atoms 137 ARG HG1 137 ARG HG2 set-j-atoms 138 LEU HB1 138 LEU HB2 R= 4.312 NOE= 0.00 (- 0.00/+ 4.14) Delta= -0.172 E(NOE)= 1.480 ========== spectrum 1 restraint 1908 ========== set-i-atoms 140 LYS HG1 140 LYS HG2 set-j-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 R= 4.153 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.113 E(NOE)= 0.638 ========== spectrum 1 restraint 1925 ========== set-i-atoms 142 LYS HB1 142 LYS HB2 set-j-atoms 143 PHE HD1 143 PHE HD2 R= 4.564 NOE= 0.00 (- 0.00/+ 4.40) Delta= -0.164 E(NOE)= 1.351 ========== spectrum 1 restraint 1954 ========== set-i-atoms 151 MET HN set-j-atoms 151 MET HG1 151 MET HG2 R= 3.823 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.123 E(NOE)= 0.757 ========== spectrum 1 restraint 1969 ========== set-i-atoms 154 LYS HA set-j-atoms 154 LYS HD1 154 LYS HD2 R= 3.846 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.116 E(NOE)= 0.677 ========== spectrum 1 restraint 1979 ========== set-i-atoms 167 HIS HB1 167 HIS HB2 set-j-atoms 168 VAL HG11 168 VAL HG12 168 VAL HG13 168 VAL HG21 168 VAL HG22 168 VAL HG23 R= 4.031 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.201 E(NOE)= 2.021 NOEPRI: RMS diff. = 0.021, #(violat.> 0.1)= 24 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.1)= 24 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 24.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.212806E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 189 overall scale = 200.0000 ======================================== 132 PHE N 132 PHE CA 132 PHE C 133 GLU N Dihedral= -27.824 Energy= 0.008 C= 1.000 Equil= -43.000 Delta= -5.176 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 189 Number of violations greater than 5.000: 1 RMS deviation= 0.682 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.682110 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 16 CA | 16 C ) 1.471 1.525 -0.054 0.736 250.000 ( 16 C | 17 N ) 1.279 1.329 -0.050 0.629 250.000 ( 18 C | 19 N ) 1.275 1.329 -0.054 0.716 250.000 ( 52 C | 53 N ) 1.264 1.329 -0.065 1.060 250.000 ( 90 CA | 90 CB ) 1.604 1.540 0.064 1.020 250.000 ( 90 CA | 90 C ) 1.578 1.525 0.053 0.715 250.000 ( 131 N | 131 CA ) 1.518 1.458 0.060 0.894 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.192437E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 2 CD2 | 2 NE2 | 2 HE2 ) 119.739 125.505 -5.767 0.506 50.000 ( 16 CB | 16 CG | 16 HG2 ) 101.372 108.724 -7.352 0.823 50.000 ( 17 CA | 17 CB | 17 HB1 ) 103.920 109.283 -5.364 0.438 50.000 ( 16 C | 17 N | 17 HN ) 113.566 119.249 -5.683 0.492 50.000 ( 18 HE2 | 18 NE2 | 18 CE1 ) 120.124 125.190 -5.066 0.391 50.000 ( 19 CB | 19 CA | 19 C ) 115.340 110.109 5.230 2.083 250.000 ( 23 N | 23 CA | 23 C ) 116.562 111.140 5.422 2.239 250.000 ( 36 N | 36 CA | 36 HA ) 100.706 108.051 -7.344 0.822 50.000 ( 36 HA | 36 CA | 36 C ) 101.710 108.991 -7.281 0.808 50.000 ( 36 CB | 36 CA | 36 C ) 115.832 110.109 5.723 2.494 250.000 ( 55 N | 55 CA | 55 C ) 104.435 111.140 -6.704 3.423 250.000 ( 90 HB | 90 CB | 90 CG1 ) 101.779 108.128 -6.349 0.614 50.000 ( 92 N | 92 CA | 92 C ) 117.514 112.500 5.015 1.915 250.000 ( 121 N | 121 CA | 121 C ) 117.085 111.140 5.946 2.692 250.000 ( 120 C | 121 N | 121 CA ) 127.299 121.654 5.644 2.426 250.000 ( 129 CB | 129 CA | 129 C ) 115.341 110.109 5.232 2.084 250.000 ( 137 CB | 137 CG | 137 HG2 ) 101.890 108.724 -6.834 0.711 50.000 ( 137 CD | 137 NE | 137 HE ) 113.014 118.099 -5.085 0.394 50.000 ( 137 HH21| 137 NH2 | 137 HH22) 114.378 120.002 -5.624 0.482 50.000 ( 141 CA | 141 CB | 141 CG ) 119.254 114.059 5.195 2.055 250.000 ( 156 N | 156 CA | 156 HA ) 102.825 108.051 -5.225 0.416 50.000 ( 170 HH21| 170 NH2 | 170 HH22) 114.564 120.002 -5.438 0.450 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 22 RMS deviation= 1.054 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05361 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 22.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 15 CA | 15 C | 16 N | 16 CA ) 174.866 180.000 5.134 0.803 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.850 180.000 -6.150 1.152 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 173.962 180.000 6.038 1.110 100.000 0 ( 19 CA | 19 C | 20 N | 20 CA ) -171.219 180.000 -8.781 2.349 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -171.516 180.000 -8.484 2.193 100.000 0 ( 27 CA | 27 C | 28 N | 28 CA ) -173.886 180.000 -6.114 1.139 100.000 0 ( 38 CA | 38 C | 39 N | 39 CA ) 172.300 180.000 7.700 1.806 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -172.794 180.000 -7.206 1.582 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 173.883 180.000 6.117 1.140 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) 173.710 180.000 6.290 1.205 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -174.668 180.000 -5.332 0.866 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -169.474 180.000 -10.526 3.375 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 172.255 180.000 7.745 1.827 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -173.316 180.000 -6.684 1.361 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 173.723 180.000 6.277 1.200 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) -173.823 180.000 -6.177 1.162 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) 174.775 180.000 5.225 0.832 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -171.588 180.000 -8.412 2.155 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) -171.971 180.000 -8.029 1.964 100.000 0 ( 108 CA | 108 C | 109 N | 109 CA ) 174.587 180.000 5.413 0.892 100.000 0 ( 113 CA | 113 C | 114 N | 114 CA ) 174.325 180.000 5.675 0.981 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -171.642 180.000 -8.358 2.128 100.000 0 ( 120 CA | 120 C | 121 N | 121 CA ) 171.156 180.000 8.844 2.383 100.000 0 ( 124 CA | 124 C | 125 N | 125 CA ) -174.424 180.000 -5.576 0.947 100.000 0 ( 129 CA | 129 C | 130 N | 130 CA ) -169.717 180.000 -10.283 3.221 100.000 0 ( 130 CA | 130 C | 131 N | 131 CA ) 174.695 180.000 5.305 0.857 100.000 0 ( 132 CA | 132 C | 133 N | 133 CA ) 174.421 180.000 5.579 0.948 100.000 0 ( 163 CA | 163 C | 164 N | 164 CA ) -174.373 180.000 -5.627 0.964 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 28 RMS deviation= 1.295 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.29520 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 28.0000 (real) X-PLOR> X-PLOR> if ($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 true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($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 false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 6546 atoms have been selected out of 9340 SELRPN: 6546 atoms have been selected out of 9340 SELRPN: 6546 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 2794 atoms have been selected out of 9340 SELRPN: 2794 atoms have been selected out of 9340 SELRPN: 2794 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 2794 atoms have been selected out of 9340 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 19638 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-35431.621 grad(E)=2.623 E(BOND)=1134.338 E(ANGL)=201.106 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3375.001 E(ELEC)=-44059.932 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 2 ------ stepsize= 0.2085 ----------------------- | Etotal =-22664.188 grad(E)=63.008 E(BOND)=4902.181 E(ANGL)=8432.105 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3596.756 E(ELEC)=-43513.095 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-35431.814 grad(E)=2.627 E(BOND)=1133.141 E(ANGL)=200.170 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3374.789 E(ELEC)=-44057.780 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-35432.138 grad(E)=2.624 E(BOND)=1133.549 E(ANGL)=200.441 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3374.552 E(ELEC)=-44058.546 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-35432.401 grad(E)=2.629 E(BOND)=1134.623 E(ANGL)=201.105 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3374.100 E(ELEC)=-44060.095 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-35433.288 grad(E)=2.625 E(BOND)=1134.368 E(ANGL)=201.178 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3373.456 E(ELEC)=-44060.155 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-35433.603 grad(E)=2.632 E(BOND)=1134.516 E(ANGL)=201.324 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3372.892 E(ELEC)=-44060.200 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 8 ------ stepsize= 0.0013 ----------------------- | Etotal =-35433.807 grad(E)=2.678 E(BOND)=1132.160 E(ANGL)=199.588 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3371.449 E(ELEC)=-44054.871 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 9 ------ stepsize= -0.0006 ----------------------- | Etotal =-35434.260 grad(E)=2.634 E(BOND)=1133.013 E(ANGL)=200.101 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3372.053 E(ELEC)=-44057.292 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-35434.562 grad(E)=2.629 E(BOND)=1135.457 E(ANGL)=201.491 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3371.291 E(ELEC)=-44060.665 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-35434.687 grad(E)=2.622 E(BOND)=1134.484 E(ANGL)=200.902 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3371.544 E(ELEC)=-44059.482 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-35434.815 grad(E)=2.622 E(BOND)=1134.433 E(ANGL)=200.945 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3371.351 E(ELEC)=-44059.409 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 13 ------ stepsize= 0.0035 ----------------------- | Etotal =-35435.669 grad(E)=2.628 E(BOND)=1134.118 E(ANGL)=201.414 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3369.661 E(ELEC)=-44058.728 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 14 ------ stepsize= 0.0038 ----------------------- | Etotal =-35435.986 grad(E)=2.650 E(BOND)=1134.057 E(ANGL)=202.102 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3367.933 E(ELEC)=-44057.943 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-35436.576 grad(E)=2.648 E(BOND)=1131.677 E(ANGL)=200.724 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3364.633 E(ELEC)=-44051.475 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 16 ------ stepsize= -0.0002 ----------------------- | Etotal =-35436.826 grad(E)=2.627 E(BOND)=1132.404 E(ANGL)=200.936 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3365.749 E(ELEC)=-44053.781 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-35437.149 grad(E)=2.621 E(BOND)=1132.700 E(ANGL)=200.816 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3365.218 E(ELEC)=-44053.748 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-35437.213 grad(E)=2.621 E(BOND)=1133.034 E(ANGL)=200.748 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3364.863 E(ELEC)=-44053.723 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-35437.410 grad(E)=2.621 E(BOND)=1134.322 E(ANGL)=201.162 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3364.556 E(ELEC)=-44055.314 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 20 ------ stepsize= 0.0019 ----------------------- | Etotal =-35437.677 grad(E)=2.634 E(BOND)=1138.560 E(ANGL)=202.613 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3363.607 E(ELEC)=-44060.322 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-35438.223 grad(E)=2.626 E(BOND)=1138.250 E(ANGL)=200.360 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3362.080 E(ELEC)=-44056.779 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-35438.240 grad(E)=2.628 E(BOND)=1138.223 E(ANGL)=199.931 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3361.761 E(ELEC)=-44056.020 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-35438.853 grad(E)=2.624 E(BOND)=1136.807 E(ANGL)=199.910 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3360.612 E(ELEC)=-44054.047 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 24 ------ stepsize= 0.0015 ----------------------- | Etotal =-35439.639 grad(E)=2.624 E(BOND)=1133.230 E(ANGL)=199.976 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3357.364 E(ELEC)=-44048.075 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 25 ------ stepsize= 0.0020 ----------------------- | Etotal =-35437.873 grad(E)=2.755 E(BOND)=1140.347 E(ANGL)=209.455 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3355.098 E(ELEC)=-44060.639 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 26 ------ stepsize= 0.0004 ----------------------- | Etotal =-35439.791 grad(E)=2.623 E(BOND)=1134.593 E(ANGL)=201.736 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3356.852 E(ELEC)=-44050.837 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 27 ------ stepsize= 0.0004 ----------------------- | Etotal =-35439.976 grad(E)=2.621 E(BOND)=1133.299 E(ANGL)=201.122 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3356.299 E(ELEC)=-44048.562 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-35440.023 grad(E)=2.624 E(BOND)=1132.318 E(ANGL)=200.655 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3355.856 E(ELEC)=-44046.717 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-35440.451 grad(E)=2.623 E(BOND)=1131.572 E(ANGL)=200.548 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3354.964 E(ELEC)=-44045.400 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 30 ------ stepsize= 0.0032 ----------------------- | Etotal =-35441.516 grad(E)=2.628 E(BOND)=1128.177 E(ANGL)=200.147 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3350.399 E(ELEC)=-44038.104 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 31 ------ stepsize= 0.0022 ----------------------- | Etotal =-35434.733 grad(E)=3.021 E(BOND)=1149.044 E(ANGL)=214.211 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3346.333 E(ELEC)=-44062.186 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-35441.745 grad(E)=2.622 E(BOND)=1130.943 E(ANGL)=201.522 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3349.729 E(ELEC)=-44041.804 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-35441.865 grad(E)=2.620 E(BOND)=1132.017 E(ANGL)=201.137 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3349.504 E(ELEC)=-44042.389 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-35441.901 grad(E)=2.622 E(BOND)=1133.059 E(ANGL)=200.805 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3349.299 E(ELEC)=-44042.929 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-35442.159 grad(E)=2.621 E(BOND)=1135.522 E(ANGL)=200.506 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3349.003 E(ELEC)=-44045.055 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 36 ------ stepsize= 0.0021 ----------------------- | Etotal =-35442.520 grad(E)=2.627 E(BOND)=1143.862 E(ANGL)=199.629 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3348.074 E(ELEC)=-44051.950 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 37 ------ stepsize= 0.0010 ----------------------- | Etotal =-35443.124 grad(E)=2.640 E(BOND)=1143.781 E(ANGL)=199.723 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3346.319 E(ELEC)=-44050.813 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-35443.125 grad(E)=2.638 E(BOND)=1143.778 E(ANGL)=199.712 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3346.362 E(ELEC)=-44050.843 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-35443.871 grad(E)=2.623 E(BOND)=1139.238 E(ANGL)=200.190 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3344.591 E(ELEC)=-44045.755 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-35443.914 grad(E)=2.624 E(BOND)=1137.941 E(ANGL)=200.405 | | E(DIHE)=3863.661 E(IMPR)=3.810 E(VDW )=3344.065 E(ELEC)=-44044.190 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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 | ------------------------------------------------------------------------------- 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 9340 X-PLOR> vector do (refx=x) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refy=y) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refz=z) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3595 atoms have been selected out of 9340 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 9340 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 9340 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 9340 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 9340 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 9340 SELRPN: 0 atoms have been selected out of 9340 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 28020 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22212 exclusions, 7197 interactions(1-4) and 15015 GB exclusions NBONDS: found 1237397 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 =-38534.843 grad(E)=2.267 E(BOND)=1137.941 E(ANGL)=200.405 | | E(DIHE)=772.732 E(IMPR)=3.810 E(VDW )=3344.065 E(ELEC)=-44044.190 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=45.038 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-38544.306 grad(E)=2.039 E(BOND)=1133.564 E(ANGL)=201.120 | | E(DIHE)=772.840 E(IMPR)=3.910 E(VDW )=3342.273 E(ELEC)=-44047.580 | | E(HARM)=0.007 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=44.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-38581.913 grad(E)=2.310 E(BOND)=1122.763 E(ANGL)=217.630 | | E(DIHE)=773.915 E(IMPR)=5.064 E(VDW )=3328.153 E(ELEC)=-44075.709 | | E(HARM)=0.569 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=43.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-38626.911 grad(E)=1.910 E(BOND)=1104.171 E(ANGL)=247.015 | | E(DIHE)=773.862 E(IMPR)=8.429 E(VDW )=3313.804 E(ELEC)=-44119.217 | | E(HARM)=2.513 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=39.337 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-38626.951 grad(E)=1.850 E(BOND)=1103.783 E(ANGL)=245.888 | | E(DIHE)=773.858 E(IMPR)=8.306 E(VDW )=3314.182 E(ELEC)=-44117.955 | | E(HARM)=2.434 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=39.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-38665.429 grad(E)=1.548 E(BOND)=1096.856 E(ANGL)=253.994 | | E(DIHE)=774.577 E(IMPR)=12.528 E(VDW )=3296.862 E(ELEC)=-44143.655 | | E(HARM)=4.616 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=35.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-38670.724 grad(E)=2.151 E(BOND)=1101.804 E(ANGL)=261.898 | | E(DIHE)=775.076 E(IMPR)=15.355 E(VDW )=3288.383 E(ELEC)=-44157.474 | | E(HARM)=6.262 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=34.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-38698.212 grad(E)=2.123 E(BOND)=1108.741 E(ANGL)=280.516 | | E(DIHE)=776.397 E(IMPR)=25.981 E(VDW )=3262.099 E(ELEC)=-44201.680 | | E(HARM)=12.777 E(CDIH)=7.303 E(NCS )=0.000 E(NOE )=29.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-38702.502 grad(E)=1.483 E(BOND)=1099.377 E(ANGL)=273.493 | | E(DIHE)=775.982 E(IMPR)=22.766 E(VDW )=3268.677 E(ELEC)=-44189.781 | | E(HARM)=10.702 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=30.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-38722.695 grad(E)=1.178 E(BOND)=1099.610 E(ANGL)=272.460 | | E(DIHE)=776.303 E(IMPR)=26.413 E(VDW )=3261.916 E(ELEC)=-44204.728 | | E(HARM)=13.050 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=28.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-38725.071 grad(E)=1.568 E(BOND)=1103.990 E(ANGL)=273.275 | | E(DIHE)=776.481 E(IMPR)=28.282 E(VDW )=3258.951 E(ELEC)=-44211.778 | | E(HARM)=14.325 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=28.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-38744.045 grad(E)=1.414 E(BOND)=1106.934 E(ANGL)=274.455 | | E(DIHE)=777.534 E(IMPR)=34.395 E(VDW )=3252.198 E(ELEC)=-44237.057 | | E(HARM)=18.842 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=25.688 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-38744.494 grad(E)=1.209 E(BOND)=1104.749 E(ANGL)=273.578 | | E(DIHE)=777.382 E(IMPR)=33.531 E(VDW )=3253.003 E(ELEC)=-44233.709 | | E(HARM)=18.171 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=25.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-38759.719 grad(E)=1.017 E(BOND)=1102.320 E(ANGL)=274.484 | | E(DIHE)=777.614 E(IMPR)=36.440 E(VDW )=3252.410 E(ELEC)=-44251.534 | | E(HARM)=20.747 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=24.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-38761.625 grad(E)=1.386 E(BOND)=1104.737 E(ANGL)=276.155 | | E(DIHE)=777.756 E(IMPR)=37.984 E(VDW )=3252.290 E(ELEC)=-44260.423 | | E(HARM)=22.187 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=24.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-38777.357 grad(E)=1.183 E(BOND)=1097.762 E(ANGL)=278.804 | | E(DIHE)=778.005 E(IMPR)=42.069 E(VDW )=3254.250 E(ELEC)=-44281.698 | | E(HARM)=26.939 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=23.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-38777.475 grad(E)=1.082 E(BOND)=1097.429 E(ANGL)=278.306 | | E(DIHE)=777.981 E(IMPR)=41.723 E(VDW )=3254.048 E(ELEC)=-44280.003 | | E(HARM)=26.521 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=23.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-38789.883 grad(E)=0.906 E(BOND)=1092.208 E(ANGL)=279.855 | | E(DIHE)=778.154 E(IMPR)=43.568 E(VDW )=3254.721 E(ELEC)=-44292.647 | | E(HARM)=29.517 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=22.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-38791.132 grad(E)=1.179 E(BOND)=1092.507 E(ANGL)=281.342 | | E(DIHE)=778.241 E(IMPR)=44.410 E(VDW )=3255.137 E(ELEC)=-44298.027 | | E(HARM)=30.913 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=22.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-38801.270 grad(E)=1.306 E(BOND)=1094.079 E(ANGL)=286.323 | | E(DIHE)=778.510 E(IMPR)=46.926 E(VDW )=3252.524 E(ELEC)=-44319.018 | | E(HARM)=35.977 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=21.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-38801.986 grad(E)=1.010 E(BOND)=1091.819 E(ANGL)=284.764 | | E(DIHE)=778.446 E(IMPR)=46.381 E(VDW )=3252.989 E(ELEC)=-44314.722 | | E(HARM)=34.868 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=21.617 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-38812.404 grad(E)=0.811 E(BOND)=1090.512 E(ANGL)=286.994 | | E(DIHE)=778.627 E(IMPR)=47.556 E(VDW )=3248.325 E(ELEC)=-44325.854 | | E(HARM)=38.005 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=21.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-38813.571 grad(E)=1.067 E(BOND)=1091.857 E(ANGL)=288.813 | | E(DIHE)=778.721 E(IMPR)=48.134 E(VDW )=3246.333 E(ELEC)=-44330.885 | | E(HARM)=39.542 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=20.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-38823.473 grad(E)=1.174 E(BOND)=1091.945 E(ANGL)=295.473 | | E(DIHE)=779.335 E(IMPR)=49.619 E(VDW )=3238.630 E(ELEC)=-44346.432 | | E(HARM)=44.579 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=20.068 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-38823.641 grad(E)=1.037 E(BOND)=1091.089 E(ANGL)=294.449 | | E(DIHE)=779.260 E(IMPR)=49.434 E(VDW )=3239.474 E(ELEC)=-44344.649 | | E(HARM)=43.961 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=20.143 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-38833.249 grad(E)=0.880 E(BOND)=1090.536 E(ANGL)=299.543 | | E(DIHE)=780.196 E(IMPR)=50.867 E(VDW )=3233.167 E(ELEC)=-44357.949 | | E(HARM)=48.481 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=19.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-38833.251 grad(E)=0.893 E(BOND)=1090.615 E(ANGL)=299.648 | | E(DIHE)=780.211 E(IMPR)=50.890 E(VDW )=3233.078 E(ELEC)=-44358.145 | | E(HARM)=48.552 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=19.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-38840.587 grad(E)=0.851 E(BOND)=1089.648 E(ANGL)=303.654 | | E(DIHE)=781.030 E(IMPR)=51.989 E(VDW )=3229.080 E(ELEC)=-44369.245 | | E(HARM)=52.188 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=18.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-38840.598 grad(E)=0.883 E(BOND)=1089.795 E(ANGL)=303.868 | | E(DIHE)=781.064 E(IMPR)=52.035 E(VDW )=3228.928 E(ELEC)=-44369.687 | | E(HARM)=52.340 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=18.905 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-38846.889 grad(E)=0.897 E(BOND)=1088.163 E(ANGL)=308.111 | | E(DIHE)=781.878 E(IMPR)=53.110 E(VDW )=3226.485 E(ELEC)=-44381.284 | | E(HARM)=56.131 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=18.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-38846.981 grad(E)=0.799 E(BOND)=1087.830 E(ANGL)=307.494 | | E(DIHE)=781.787 E(IMPR)=52.985 E(VDW )=3226.731 E(ELEC)=-44380.032 | | E(HARM)=55.701 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=18.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-38852.490 grad(E)=0.768 E(BOND)=1086.630 E(ANGL)=309.569 | | E(DIHE)=782.430 E(IMPR)=53.950 E(VDW )=3225.375 E(ELEC)=-44390.076 | | E(HARM)=58.584 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=18.194 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-38852.501 grad(E)=0.799 E(BOND)=1086.706 E(ANGL)=309.712 | | E(DIHE)=782.460 E(IMPR)=53.997 E(VDW )=3225.319 E(ELEC)=-44390.532 | | E(HARM)=58.721 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=18.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-38857.973 grad(E)=0.771 E(BOND)=1087.260 E(ANGL)=311.496 | | E(DIHE)=783.008 E(IMPR)=54.963 E(VDW )=3224.744 E(ELEC)=-44401.357 | | E(HARM)=61.740 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=17.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-38857.973 grad(E)=0.776 E(BOND)=1087.286 E(ANGL)=311.516 | | E(DIHE)=783.012 E(IMPR)=54.971 E(VDW )=3224.741 E(ELEC)=-44401.432 | | E(HARM)=61.762 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=17.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1237342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-38863.407 grad(E)=0.696 E(BOND)=1087.010 E(ANGL)=312.846 | | E(DIHE)=783.521 E(IMPR)=56.253 E(VDW )=3224.915 E(ELEC)=-44412.081 | | E(HARM)=64.754 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=17.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-38863.425 grad(E)=0.735 E(BOND)=1087.198 E(ANGL)=312.991 | | E(DIHE)=783.553 E(IMPR)=56.335 E(VDW )=3224.934 E(ELEC)=-44412.727 | | E(HARM)=64.945 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=17.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-38868.344 grad(E)=0.731 E(BOND)=1087.523 E(ANGL)=313.887 | | E(DIHE)=784.065 E(IMPR)=57.778 E(VDW )=3224.381 E(ELEC)=-44423.530 | | E(HARM)=68.011 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=17.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-38868.344 grad(E)=0.737 E(BOND)=1087.550 E(ANGL)=313.902 | | E(DIHE)=784.069 E(IMPR)=57.790 E(VDW )=3224.377 E(ELEC)=-44423.618 | | E(HARM)=68.037 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=17.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-38872.632 grad(E)=0.797 E(BOND)=1087.604 E(ANGL)=314.670 | | E(DIHE)=784.602 E(IMPR)=59.284 E(VDW )=3223.740 E(ELEC)=-44433.021 | | E(HARM)=71.090 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=16.969 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 28020 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-38943.723 grad(E)=0.807 E(BOND)=1087.604 E(ANGL)=314.670 | | E(DIHE)=784.602 E(IMPR)=59.284 E(VDW )=3223.740 E(ELEC)=-44433.021 | | E(HARM)=0.000 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=16.969 | | 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= 2 ------ stepsize= 0.0005 ----------------------- | Etotal =-38944.507 grad(E)=1.149 E(BOND)=1088.626 E(ANGL)=314.250 | | E(DIHE)=784.616 E(IMPR)=59.566 E(VDW )=3222.749 E(ELEC)=-44434.686 | | E(HARM)=0.039 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=16.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= -0.0003 ----------------------- | Etotal =-38946.429 grad(E)=0.527 E(BOND)=1086.495 E(ANGL)=314.239 | | E(DIHE)=784.605 E(IMPR)=59.431 E(VDW )=3223.198 E(ELEC)=-44433.916 | | E(HARM)=0.011 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=16.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-38948.305 grad(E)=0.394 E(BOND)=1086.296 E(ANGL)=314.262 | | E(DIHE)=784.624 E(IMPR)=59.674 E(VDW )=3222.552 E(ELEC)=-44435.013 | | E(HARM)=0.027 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=16.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-38949.606 grad(E)=0.554 E(BOND)=1086.880 E(ANGL)=314.777 | | E(DIHE)=784.665 E(IMPR)=60.117 E(VDW )=3221.450 E(ELEC)=-44436.937 | | E(HARM)=0.088 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=16.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-38952.887 grad(E)=0.599 E(BOND)=1086.756 E(ANGL)=316.217 | | E(DIHE)=784.907 E(IMPR)=61.340 E(VDW )=3219.552 E(ELEC)=-44441.337 | | E(HARM)=0.280 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=17.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-38952.891 grad(E)=0.620 E(BOND)=1086.815 E(ANGL)=316.293 | | E(DIHE)=784.916 E(IMPR)=61.385 E(VDW )=3219.488 E(ELEC)=-44441.491 | | E(HARM)=0.290 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=17.044 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-38956.896 grad(E)=0.521 E(BOND)=1085.504 E(ANGL)=320.252 | | E(DIHE)=785.225 E(IMPR)=63.058 E(VDW )=3217.193 E(ELEC)=-44448.499 | | E(HARM)=0.657 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=17.146 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-38957.108 grad(E)=0.647 E(BOND)=1085.667 E(ANGL)=321.630 | | E(DIHE)=785.319 E(IMPR)=63.560 E(VDW )=3216.565 E(ELEC)=-44450.521 | | E(HARM)=0.800 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=17.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-38961.056 grad(E)=0.670 E(BOND)=1085.415 E(ANGL)=327.811 | | E(DIHE)=785.770 E(IMPR)=66.059 E(VDW )=3214.008 E(ELEC)=-44461.362 | | E(HARM)=1.635 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=17.333 | | 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 =-38961.068 grad(E)=0.634 E(BOND)=1085.292 E(ANGL)=327.431 | | E(DIHE)=785.745 E(IMPR)=65.921 E(VDW )=3214.137 E(ELEC)=-44460.778 | | E(HARM)=1.580 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=17.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-38965.042 grad(E)=0.618 E(BOND)=1086.198 E(ANGL)=330.474 | | E(DIHE)=786.238 E(IMPR)=68.272 E(VDW )=3212.432 E(ELEC)=-44471.209 | | E(HARM)=2.615 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=17.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-38965.047 grad(E)=0.641 E(BOND)=1086.312 E(ANGL)=330.618 | | E(DIHE)=786.257 E(IMPR)=68.363 E(VDW )=3212.372 E(ELEC)=-44471.603 | | E(HARM)=2.661 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=17.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-38969.056 grad(E)=0.618 E(BOND)=1087.097 E(ANGL)=333.712 | | E(DIHE)=786.740 E(IMPR)=70.627 E(VDW )=3210.998 E(ELEC)=-44482.223 | | E(HARM)=4.071 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=17.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-38969.057 grad(E)=0.626 E(BOND)=1087.139 E(ANGL)=333.763 | | E(DIHE)=786.747 E(IMPR)=70.657 E(VDW )=3210.981 E(ELEC)=-44482.362 | | E(HARM)=4.092 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=17.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-38973.059 grad(E)=0.625 E(BOND)=1086.804 E(ANGL)=335.595 | | E(DIHE)=787.190 E(IMPR)=72.692 E(VDW )=3210.677 E(ELEC)=-44492.215 | | E(HARM)=5.742 E(CDIH)=2.913 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-38973.066 grad(E)=0.652 E(BOND)=1086.892 E(ANGL)=335.711 | | E(DIHE)=787.210 E(IMPR)=72.785 E(VDW )=3210.668 E(ELEC)=-44492.656 | | E(HARM)=5.825 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=17.545 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-38977.638 grad(E)=0.612 E(BOND)=1086.562 E(ANGL)=337.553 | | E(DIHE)=787.939 E(IMPR)=74.575 E(VDW )=3210.763 E(ELEC)=-44502.857 | | E(HARM)=7.846 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=17.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-38977.736 grad(E)=0.705 E(BOND)=1086.903 E(ANGL)=338.015 | | E(DIHE)=788.066 E(IMPR)=74.888 E(VDW )=3210.801 E(ELEC)=-44504.589 | | E(HARM)=8.229 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=17.507 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-38982.346 grad(E)=0.689 E(BOND)=1085.275 E(ANGL)=340.027 | | E(DIHE)=788.985 E(IMPR)=76.528 E(VDW )=3210.959 E(ELEC)=-44515.103 | | E(HARM)=11.044 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=17.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-38982.347 grad(E)=0.680 E(BOND)=1085.259 E(ANGL)=339.989 | | E(DIHE)=788.973 E(IMPR)=76.506 E(VDW )=3210.955 E(ELEC)=-44514.968 | | E(HARM)=11.005 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=17.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-38987.151 grad(E)=0.594 E(BOND)=1084.593 E(ANGL)=341.577 | | E(DIHE)=789.659 E(IMPR)=77.674 E(VDW )=3209.802 E(ELEC)=-44524.440 | | E(HARM)=13.912 E(CDIH)=2.656 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-38987.213 grad(E)=0.664 E(BOND)=1084.815 E(ANGL)=341.900 | | E(DIHE)=789.748 E(IMPR)=77.832 E(VDW )=3209.672 E(ELEC)=-44525.653 | | E(HARM)=14.319 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=17.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-38990.377 grad(E)=0.832 E(BOND)=1087.798 E(ANGL)=343.392 | | E(DIHE)=790.547 E(IMPR)=78.536 E(VDW )=3207.405 E(ELEC)=-44535.980 | | E(HARM)=17.844 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=17.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-38990.703 grad(E)=0.633 E(BOND)=1086.438 E(ANGL)=342.845 | | E(DIHE)=790.355 E(IMPR)=78.358 E(VDW )=3207.910 E(ELEC)=-44533.548 | | E(HARM)=16.964 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=17.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-38994.627 grad(E)=0.480 E(BOND)=1087.153 E(ANGL)=342.887 | | E(DIHE)=790.886 E(IMPR)=78.510 E(VDW )=3206.103 E(ELEC)=-44539.602 | | E(HARM)=19.450 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=17.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-38994.848 grad(E)=0.590 E(BOND)=1087.905 E(ANGL)=343.136 | | E(DIHE)=791.050 E(IMPR)=78.569 E(VDW )=3205.592 E(ELEC)=-44541.425 | | E(HARM)=20.251 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=17.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-38996.766 grad(E)=0.737 E(BOND)=1087.975 E(ANGL)=345.528 | | E(DIHE)=791.567 E(IMPR)=78.392 E(VDW )=3203.158 E(ELEC)=-44546.361 | | E(HARM)=23.233 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=17.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0002 ----------------------- | Etotal =-38997.299 grad(E)=0.476 E(BOND)=1087.252 E(ANGL)=344.528 | | E(DIHE)=791.397 E(IMPR)=78.436 E(VDW )=3203.910 E(ELEC)=-44544.780 | | E(HARM)=22.240 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=17.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-38999.186 grad(E)=0.383 E(BOND)=1085.972 E(ANGL)=345.709 | | E(DIHE)=791.653 E(IMPR)=78.267 E(VDW )=3202.801 E(ELEC)=-44546.938 | | E(HARM)=23.469 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=17.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-38999.249 grad(E)=0.454 E(BOND)=1085.910 E(ANGL)=346.044 | | E(DIHE)=791.710 E(IMPR)=78.234 E(VDW )=3202.567 E(ELEC)=-44547.411 | | E(HARM)=23.748 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=17.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-39000.991 grad(E)=0.412 E(BOND)=1084.828 E(ANGL)=347.761 | | E(DIHE)=792.027 E(IMPR)=78.062 E(VDW )=3201.381 E(ELEC)=-44550.311 | | E(HARM)=25.035 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=17.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-39000.991 grad(E)=0.405 E(BOND)=1084.827 E(ANGL)=347.724 | | E(DIHE)=792.021 E(IMPR)=78.065 E(VDW )=3201.401 E(ELEC)=-44550.259 | | E(HARM)=25.012 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=17.525 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-39002.558 grad(E)=0.375 E(BOND)=1083.936 E(ANGL)=348.634 | | E(DIHE)=792.254 E(IMPR)=77.907 E(VDW )=3200.521 E(ELEC)=-44551.850 | | E(HARM)=25.926 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=17.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-39002.587 grad(E)=0.427 E(BOND)=1083.910 E(ANGL)=348.822 | | E(DIHE)=792.291 E(IMPR)=77.887 E(VDW )=3200.390 E(ELEC)=-44552.097 | | E(HARM)=26.074 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=17.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-39004.071 grad(E)=0.425 E(BOND)=1083.603 E(ANGL)=348.766 | | E(DIHE)=792.538 E(IMPR)=77.966 E(VDW )=3199.546 E(ELEC)=-44553.625 | | E(HARM)=27.021 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=17.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-39004.078 grad(E)=0.396 E(BOND)=1083.566 E(ANGL)=348.747 | | E(DIHE)=792.522 E(IMPR)=77.959 E(VDW )=3199.598 E(ELEC)=-44553.525 | | E(HARM)=26.957 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=17.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-39005.405 grad(E)=0.351 E(BOND)=1085.033 E(ANGL)=347.454 | | E(DIHE)=792.802 E(IMPR)=78.245 E(VDW )=3198.852 E(ELEC)=-44555.331 | | E(HARM)=27.658 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=17.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-39005.408 grad(E)=0.366 E(BOND)=1085.136 E(ANGL)=347.406 | | E(DIHE)=792.816 E(IMPR)=78.260 E(VDW )=3198.817 E(ELEC)=-44555.418 | | E(HARM)=27.693 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=17.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-39006.545 grad(E)=0.338 E(BOND)=1087.002 E(ANGL)=345.583 | | E(DIHE)=793.033 E(IMPR)=78.857 E(VDW )=3198.415 E(ELEC)=-44557.531 | | E(HARM)=28.283 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=17.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 9340 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 9340 atoms have been selected out of 9340 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3595 atoms have been selected out of 9340 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83064 -2.75242 -11.25001 velocity [A/ps] : 0.01657 0.01413 0.00472 ang. mom. [amu A/ps] : 148036.87673 20073.73960 -64607.53765 kin. ener. [Kcal/mol] : 0.27698 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83064 -2.75242 -11.25001 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)=-36223.886 E(kin)=2810.943 temperature=100.966 | | Etotal =-39034.829 grad(E)=0.370 E(BOND)=1087.002 E(ANGL)=345.583 | | E(DIHE)=793.033 E(IMPR)=78.857 E(VDW )=3198.415 E(ELEC)=-44557.531 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=17.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1237488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1237392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-32934.101 E(kin)=2281.556 temperature=81.951 | | Etotal =-35215.657 grad(E)=16.565 E(BOND)=2108.545 E(ANGL)=1030.467 | | E(DIHE)=813.485 E(IMPR)=116.905 E(VDW )=3209.751 E(ELEC)=-43228.176 | | E(HARM)=697.213 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=29.931 | | 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)=-34329.048 E(kin)=2245.545 temperature=80.657 | | Etotal =-36574.593 grad(E)=12.832 E(BOND)=1635.472 E(ANGL)=803.460 | | E(DIHE)=801.324 E(IMPR)=101.062 E(VDW )=3279.550 E(ELEC)=-43805.169 | | E(HARM)=580.167 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=23.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1059.285 E(kin)=286.845 temperature=10.303 | | Etotal =937.131 grad(E)=2.534 E(BOND)=175.730 E(ANGL)=164.181 | | E(DIHE)=4.837 E(IMPR)=11.218 E(VDW )=65.055 E(ELEC)=495.976 | | E(HARM)=241.499 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=2.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1237291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1237502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-33483.994 E(kin)=2830.727 temperature=101.676 | | Etotal =-36314.721 grad(E)=15.200 E(BOND)=1620.550 E(ANGL)=964.859 | | E(DIHE)=827.380 E(IMPR)=114.332 E(VDW )=3333.328 E(ELEC)=-43829.962 | | E(HARM)=627.454 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=21.734 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33105.069 E(kin)=2896.212 temperature=104.029 | | Etotal =-36001.282 grad(E)=14.603 E(BOND)=1746.853 E(ANGL)=938.412 | | E(DIHE)=822.706 E(IMPR)=122.795 E(VDW )=3247.567 E(ELEC)=-43581.020 | | E(HARM)=669.852 E(CDIH)=7.012 E(NCS )=0.000 E(NOE )=24.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=253.528 E(kin)=255.670 temperature=9.183 | | Etotal =367.417 grad(E)=1.887 E(BOND)=168.343 E(ANGL)=124.521 | | E(DIHE)=4.563 E(IMPR)=5.130 E(VDW )=49.641 E(ELEC)=213.556 | | E(HARM)=49.306 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=3.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-33717.059 E(kin)=2570.879 temperature=92.343 | | Etotal =-36287.937 grad(E)=13.718 E(BOND)=1691.163 E(ANGL)=870.936 | | E(DIHE)=812.015 E(IMPR)=111.929 E(VDW )=3263.559 E(ELEC)=-43693.094 | | E(HARM)=625.010 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=24.195 | | E(COUP)=0.000 E(CARB)=0.000 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)=983.723 E(kin)=423.870 temperature=15.225 | | Etotal =767.318 grad(E)=2.403 E(BOND)=180.863 E(ANGL)=160.572 | | E(DIHE)=11.679 E(IMPR)=13.934 E(VDW )=60.033 E(ELEC)=397.945 | | E(HARM)=179.964 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=3.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1238086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1238486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-33318.640 E(kin)=2847.154 temperature=102.266 | | Etotal =-36165.794 grad(E)=13.961 E(BOND)=1700.804 E(ANGL)=867.868 | | E(DIHE)=827.145 E(IMPR)=102.794 E(VDW )=3303.442 E(ELEC)=-43649.622 | | E(HARM)=648.188 E(CDIH)=7.356 E(NCS )=0.000 E(NOE )=26.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33386.824 E(kin)=2757.728 temperature=99.054 | | Etotal =-36144.552 grad(E)=14.225 E(BOND)=1736.010 E(ANGL)=890.952 | | E(DIHE)=827.569 E(IMPR)=108.286 E(VDW )=3350.039 E(ELEC)=-43748.626 | | E(HARM)=656.785 E(CDIH)=6.967 E(NCS )=0.000 E(NOE )=27.467 | | 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)=71.884 E(kin)=181.058 temperature=6.503 | | Etotal =181.430 grad(E)=1.441 E(BOND)=142.285 E(ANGL)=79.490 | | E(DIHE)=1.032 E(IMPR)=4.094 E(VDW )=26.964 E(ELEC)=58.367 | | E(HARM)=21.956 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=3.414 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-33606.981 E(kin)=2633.162 temperature=94.580 | | Etotal =-36240.142 grad(E)=13.887 E(BOND)=1706.112 E(ANGL)=877.608 | | E(DIHE)=817.200 E(IMPR)=110.715 E(VDW )=3292.385 E(ELEC)=-43711.605 | | E(HARM)=635.601 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=25.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=819.206 E(kin)=372.106 temperature=13.366 | | Etotal =638.795 grad(E)=2.145 E(BOND)=170.303 E(ANGL)=139.227 | | E(DIHE)=12.044 E(IMPR)=11.746 E(VDW )=65.627 E(ELEC)=327.710 | | E(HARM)=148.245 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=3.672 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1237936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1237223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-33457.324 E(kin)=2770.568 temperature=99.516 | | Etotal =-36227.892 grad(E)=14.001 E(BOND)=1671.903 E(ANGL)=891.056 | | E(DIHE)=808.994 E(IMPR)=111.732 E(VDW )=3250.442 E(ELEC)=-43625.457 | | E(HARM)=636.525 E(CDIH)=7.429 E(NCS )=0.000 E(NOE )=19.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33386.431 E(kin)=2808.303 temperature=100.871 | | Etotal =-36194.734 grad(E)=14.215 E(BOND)=1689.514 E(ANGL)=898.359 | | E(DIHE)=817.123 E(IMPR)=111.080 E(VDW )=3274.728 E(ELEC)=-43663.036 | | E(HARM)=646.931 E(CDIH)=7.164 E(NCS )=0.000 E(NOE )=23.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.119 E(kin)=120.830 temperature=4.340 | | Etotal =116.560 grad(E)=0.757 E(BOND)=108.890 E(ANGL)=42.874 | | E(DIHE)=5.853 E(IMPR)=3.130 E(VDW )=16.856 E(ELEC)=60.505 | | E(HARM)=5.704 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=2.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-33551.843 E(kin)=2676.947 temperature=96.153 | | Etotal =-36228.790 grad(E)=13.969 E(BOND)=1701.962 E(ANGL)=882.796 | | E(DIHE)=817.181 E(IMPR)=110.806 E(VDW )=3287.971 E(ELEC)=-43699.463 | | E(HARM)=638.434 E(CDIH)=6.708 E(NCS )=0.000 E(NOE )=24.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=716.055 E(kin)=336.524 temperature=12.088 | | Etotal =556.621 grad(E)=1.901 E(BOND)=157.379 E(ANGL)=122.794 | | E(DIHE)=10.833 E(IMPR)=10.293 E(VDW )=57.963 E(ELEC)=286.187 | | E(HARM)=128.509 E(CDIH)=1.446 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82987 -2.75330 -11.24959 velocity [A/ps] : -0.00611 -0.01097 0.00010 ang. mom. [amu A/ps] : 149854.44196 162659.31267 102158.23419 kin. ener. [Kcal/mol] : 0.08800 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: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3595 atoms have been selected out of 9340 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82987 -2.75330 -11.24959 velocity [A/ps] : -0.02097 -0.01136 -0.00506 ang. mom. [amu A/ps] : 20102.54086 134102.01388-174650.53599 kin. ener. [Kcal/mol] : 0.33162 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82987 -2.75330 -11.24959 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)=-31384.791 E(kin)=5479.626 temperature=196.822 | | Etotal =-36864.417 grad(E)=13.637 E(BOND)=1671.903 E(ANGL)=891.056 | | E(DIHE)=808.994 E(IMPR)=111.732 E(VDW )=3250.442 E(ELEC)=-43625.457 | | E(HARM)=0.000 E(CDIH)=7.429 E(NCS )=0.000 E(NOE )=19.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1237155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1237082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-27262.507 E(kin)=5097.144 temperature=183.083 | | Etotal =-32359.650 grad(E)=22.820 E(BOND)=3042.932 E(ANGL)=1558.531 | | E(DIHE)=829.093 E(IMPR)=139.524 E(VDW )=3185.680 E(ELEC)=-42436.391 | | E(HARM)=1276.505 E(CDIH)=8.823 E(NCS )=0.000 E(NOE )=35.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28917.345 E(kin)=4890.111 temperature=175.647 | | Etotal =-33807.455 grad(E)=19.972 E(BOND)=2398.625 E(ANGL)=1375.070 | | E(DIHE)=818.399 E(IMPR)=123.088 E(VDW )=3296.403 E(ELEC)=-42957.929 | | E(HARM)=1101.808 E(CDIH)=8.450 E(NCS )=0.000 E(NOE )=28.630 | | 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)=1343.240 E(kin)=356.977 temperature=12.822 | | Etotal =1138.451 grad(E)=1.842 E(BOND)=224.457 E(ANGL)=169.654 | | E(DIHE)=5.335 E(IMPR)=9.556 E(VDW )=94.889 E(ELEC)=517.655 | | E(HARM)=435.826 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=4.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1237074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1236976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-27561.044 E(kin)=5688.207 temperature=204.314 | | Etotal =-33249.251 grad(E)=21.917 E(BOND)=2488.387 E(ANGL)=1606.876 | | E(DIHE)=841.985 E(IMPR)=134.631 E(VDW )=3429.390 E(ELEC)=-43016.620 | | E(HARM)=1225.784 E(CDIH)=8.452 E(NCS )=0.000 E(NOE )=31.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27284.229 E(kin)=5635.060 temperature=202.405 | | Etotal =-32919.288 grad(E)=21.615 E(BOND)=2602.424 E(ANGL)=1540.042 | | E(DIHE)=836.672 E(IMPR)=137.620 E(VDW )=3297.628 E(ELEC)=-42617.907 | | E(HARM)=1240.713 E(CDIH)=9.160 E(NCS )=0.000 E(NOE )=34.359 | | 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)=168.477 E(kin)=222.139 temperature=7.979 | | Etotal =293.223 grad(E)=1.214 E(BOND)=181.230 E(ANGL)=111.349 | | E(DIHE)=3.051 E(IMPR)=3.787 E(VDW )=68.706 E(ELEC)=269.365 | | E(HARM)=18.401 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=3.333 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-28100.787 E(kin)=5262.585 temperature=189.026 | | Etotal =-33363.372 grad(E)=20.794 E(BOND)=2500.525 E(ANGL)=1457.556 | | E(DIHE)=827.536 E(IMPR)=130.354 E(VDW )=3297.015 E(ELEC)=-42787.918 | | E(HARM)=1171.261 E(CDIH)=8.805 E(NCS )=0.000 E(NOE )=31.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1258.215 E(kin)=476.578 temperature=17.118 | | Etotal =942.463 grad(E)=1.763 E(BOND)=228.027 E(ANGL)=165.513 | | E(DIHE)=10.117 E(IMPR)=10.278 E(VDW )=82.841 E(ELEC)=446.280 | | E(HARM)=316.172 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=4.885 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1237154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1236741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1236782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-27411.683 E(kin)=5433.240 temperature=195.156 | | Etotal =-32844.923 grad(E)=21.740 E(BOND)=2547.998 E(ANGL)=1539.676 | | E(DIHE)=841.913 E(IMPR)=139.799 E(VDW )=3353.826 E(ELEC)=-42589.008 | | E(HARM)=1278.962 E(CDIH)=12.410 E(NCS )=0.000 E(NOE )=29.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27568.118 E(kin)=5535.536 temperature=198.830 | | Etotal =-33103.654 grad(E)=21.339 E(BOND)=2563.903 E(ANGL)=1506.399 | | E(DIHE)=841.626 E(IMPR)=132.981 E(VDW )=3359.597 E(ELEC)=-42802.487 | | E(HARM)=1256.040 E(CDIH)=9.164 E(NCS )=0.000 E(NOE )=29.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.173 E(kin)=162.400 temperature=5.833 | | Etotal =186.551 grad(E)=0.981 E(BOND)=149.874 E(ANGL)=87.758 | | E(DIHE)=1.462 E(IMPR)=3.392 E(VDW )=25.441 E(ELEC)=120.661 | | E(HARM)=26.580 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=1.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-27923.231 E(kin)=5353.569 temperature=192.294 | | Etotal =-33276.799 grad(E)=20.975 E(BOND)=2521.651 E(ANGL)=1473.837 | | E(DIHE)=832.233 E(IMPR)=131.230 E(VDW )=3317.876 E(ELEC)=-42792.774 | | E(HARM)=1199.520 E(CDIH)=8.925 E(NCS )=0.000 E(NOE )=30.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1058.369 E(kin)=420.434 temperature=15.102 | | Etotal =786.605 grad(E)=1.568 E(BOND)=207.471 E(ANGL)=146.152 | | E(DIHE)=10.633 E(IMPR)=8.706 E(VDW )=75.240 E(ELEC)=371.049 | | E(HARM)=261.679 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=4.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1236889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1236871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27672.739 E(kin)=5882.207 temperature=211.282 | | Etotal =-33554.946 grad(E)=19.957 E(BOND)=2367.560 E(ANGL)=1402.930 | | E(DIHE)=830.740 E(IMPR)=132.649 E(VDW )=3347.236 E(ELEC)=-42869.545 | | E(HARM)=1185.597 E(CDIH)=14.250 E(NCS )=0.000 E(NOE )=33.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27494.113 E(kin)=5623.305 temperature=201.983 | | Etotal =-33117.418 grad(E)=21.349 E(BOND)=2553.539 E(ANGL)=1515.677 | | E(DIHE)=834.639 E(IMPR)=140.415 E(VDW )=3321.376 E(ELEC)=-42755.541 | | E(HARM)=1234.638 E(CDIH)=9.642 E(NCS )=0.000 E(NOE )=28.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.060 E(kin)=121.904 temperature=4.379 | | Etotal =155.500 grad(E)=0.729 E(BOND)=154.051 E(ANGL)=66.276 | | E(DIHE)=3.004 E(IMPR)=2.912 E(VDW )=19.489 E(ELEC)=136.335 | | E(HARM)=20.451 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=3.037 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-27815.951 E(kin)=5421.003 temperature=194.716 | | Etotal =-33236.954 grad(E)=21.069 E(BOND)=2529.623 E(ANGL)=1484.297 | | E(DIHE)=832.834 E(IMPR)=133.526 E(VDW )=3318.751 E(ELEC)=-42783.466 | | E(HARM)=1208.300 E(CDIH)=9.104 E(NCS )=0.000 E(NOE )=30.078 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=935.952 E(kin)=387.209 temperature=13.908 | | Etotal =689.107 grad(E)=1.415 E(BOND)=195.976 E(ANGL)=132.085 | | E(DIHE)=9.389 E(IMPR)=8.648 E(VDW )=65.902 E(ELEC)=328.884 | | E(HARM)=227.360 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=4.102 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83088 -2.75259 -11.25132 velocity [A/ps] : 0.00771 0.00944 0.01293 ang. mom. [amu A/ps] :-234951.86483 156412.57679-209891.64104 kin. ener. [Kcal/mol] : 0.17624 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: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3595 atoms have been selected out of 9340 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83088 -2.75259 -11.25132 velocity [A/ps] : 0.02576 0.03750 0.00473 ang. mom. [amu A/ps] : 344915.18694-115489.49885 452814.75861 kin. ener. [Kcal/mol] : 1.16743 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83088 -2.75259 -11.25132 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)=-26405.106 E(kin)=8335.437 temperature=299.399 | | Etotal =-34740.543 grad(E)=19.458 E(BOND)=2367.560 E(ANGL)=1402.930 | | E(DIHE)=830.740 E(IMPR)=132.649 E(VDW )=3347.236 E(ELEC)=-42869.545 | | E(HARM)=0.000 E(CDIH)=14.250 E(NCS )=0.000 E(NOE )=33.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1236488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1236210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-21240.176 E(kin)=7961.204 temperature=285.957 | | Etotal =-29201.380 grad(E)=27.634 E(BOND)=3763.910 E(ANGL)=2181.648 | | E(DIHE)=857.695 E(IMPR)=157.928 E(VDW )=3239.162 E(ELEC)=-41425.984 | | E(HARM)=1972.430 E(CDIH)=16.973 E(NCS )=0.000 E(NOE )=34.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23386.076 E(kin)=7502.401 temperature=269.478 | | Etotal =-30888.476 grad(E)=25.298 E(BOND)=3186.160 E(ANGL)=1945.108 | | E(DIHE)=838.838 E(IMPR)=148.747 E(VDW )=3360.970 E(ELEC)=-42075.805 | | E(HARM)=1657.706 E(CDIH)=12.268 E(NCS )=0.000 E(NOE )=37.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1715.746 E(kin)=431.169 temperature=15.487 | | Etotal =1493.741 grad(E)=1.782 E(BOND)=250.611 E(ANGL)=206.249 | | E(DIHE)=6.364 E(IMPR)=7.780 E(VDW )=107.911 E(ELEC)=561.426 | | E(HARM)=678.606 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=4.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1235748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1235768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1236034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21623.972 E(kin)=8501.100 temperature=305.350 | | Etotal =-30125.072 grad(E)=27.245 E(BOND)=3339.474 E(ANGL)=2264.833 | | E(DIHE)=860.782 E(IMPR)=159.844 E(VDW )=3421.283 E(ELEC)=-42027.817 | | E(HARM)=1800.885 E(CDIH)=9.338 E(NCS )=0.000 E(NOE )=46.306 | | 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)=-21298.543 E(kin)=8431.329 temperature=302.844 | | Etotal =-29729.872 grad(E)=27.053 E(BOND)=3479.595 E(ANGL)=2160.633 | | E(DIHE)=857.353 E(IMPR)=157.764 E(VDW )=3331.346 E(ELEC)=-41603.763 | | E(HARM)=1833.023 E(CDIH)=13.357 E(NCS )=0.000 E(NOE )=40.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.631 E(kin)=202.176 temperature=7.262 | | Etotal =294.889 grad(E)=0.911 E(BOND)=182.906 E(ANGL)=115.810 | | E(DIHE)=3.591 E(IMPR)=2.501 E(VDW )=59.118 E(ELEC)=273.002 | | E(HARM)=31.258 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=3.402 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22342.309 E(kin)=7966.865 temperature=286.161 | | Etotal =-30309.174 grad(E)=26.175 E(BOND)=3332.878 E(ANGL)=2052.871 | | E(DIHE)=848.095 E(IMPR)=153.255 E(VDW )=3346.158 E(ELEC)=-41839.784 | | E(HARM)=1745.364 E(CDIH)=12.813 E(NCS )=0.000 E(NOE )=39.175 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1605.396 E(kin)=573.688 temperature=20.606 | | Etotal =1222.580 grad(E)=1.665 E(BOND)=263.925 E(ANGL)=198.968 | | E(DIHE)=10.602 E(IMPR)=7.329 E(VDW )=88.257 E(ELEC)=500.571 | | E(HARM)=488.288 E(CDIH)=3.006 E(NCS )=0.000 E(NOE )=4.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1236935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1236947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1236802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21533.415 E(kin)=8190.161 temperature=294.181 | | Etotal =-29723.576 grad(E)=27.189 E(BOND)=3512.086 E(ANGL)=2153.654 | | E(DIHE)=861.599 E(IMPR)=145.823 E(VDW )=3475.876 E(ELEC)=-41780.777 | | E(HARM)=1860.588 E(CDIH)=12.875 E(NCS )=0.000 E(NOE )=34.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21638.635 E(kin)=8327.974 temperature=299.131 | | Etotal =-29966.609 grad(E)=26.751 E(BOND)=3420.451 E(ANGL)=2117.470 | | E(DIHE)=863.709 E(IMPR)=150.722 E(VDW )=3402.754 E(ELEC)=-41820.738 | | E(HARM)=1850.736 E(CDIH)=11.823 E(NCS )=0.000 E(NOE )=36.465 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.721 E(kin)=169.299 temperature=6.081 | | Etotal =184.525 grad(E)=0.854 E(BOND)=152.157 E(ANGL)=93.833 | | E(DIHE)=3.281 E(IMPR)=4.548 E(VDW )=58.389 E(ELEC)=96.708 | | E(HARM)=25.871 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=2.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22107.751 E(kin)=8087.234 temperature=290.484 | | Etotal =-30194.986 grad(E)=26.367 E(BOND)=3362.069 E(ANGL)=2074.404 | | E(DIHE)=853.300 E(IMPR)=152.411 E(VDW )=3365.023 E(ELEC)=-41833.435 | | E(HARM)=1780.488 E(CDIH)=12.483 E(NCS )=0.000 E(NOE )=38.272 | | 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 150 steps ----------------------- | E(kin)+E(total)=1352.653 E(kin)=507.881 temperature=18.243 | | Etotal =1016.807 grad(E)=1.471 E(BOND)=236.345 E(ANGL)=173.938 | | E(DIHE)=11.519 E(IMPR)=6.643 E(VDW )=83.911 E(ELEC)=412.608 | | E(HARM)=402.046 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=3.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1236187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1235996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21747.257 E(kin)=8771.220 temperature=315.052 | | Etotal =-30518.477 grad(E)=25.416 E(BOND)=3183.406 E(ANGL)=1964.973 | | E(DIHE)=846.209 E(IMPR)=147.369 E(VDW )=3400.282 E(ELEC)=-41878.242 | | E(HARM)=1776.498 E(CDIH)=12.768 E(NCS )=0.000 E(NOE )=28.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21598.942 E(kin)=8401.323 temperature=301.766 | | Etotal =-30000.265 grad(E)=26.721 E(BOND)=3408.659 E(ANGL)=2115.821 | | E(DIHE)=855.637 E(IMPR)=149.825 E(VDW )=3387.090 E(ELEC)=-41821.475 | | E(HARM)=1853.757 E(CDIH)=13.691 E(NCS )=0.000 E(NOE )=36.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.786 E(kin)=145.958 temperature=5.243 | | Etotal =168.385 grad(E)=0.741 E(BOND)=161.743 E(ANGL)=78.683 | | E(DIHE)=3.855 E(IMPR)=3.632 E(VDW )=42.252 E(ELEC)=121.371 | | E(HARM)=22.514 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=3.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21980.549 E(kin)=8165.757 temperature=293.304 | | Etotal =-30146.306 grad(E)=26.456 E(BOND)=3373.716 E(ANGL)=2084.758 | | E(DIHE)=853.884 E(IMPR)=151.765 E(VDW )=3370.540 E(ELEC)=-41830.445 | | E(HARM)=1798.805 E(CDIH)=12.785 E(NCS )=0.000 E(NOE )=37.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1192.384 E(kin)=466.134 temperature=16.743 | | Etotal =888.605 grad(E)=1.336 E(BOND)=221.001 E(ANGL)=156.717 | | E(DIHE)=10.211 E(IMPR)=6.136 E(VDW )=76.279 E(ELEC)=362.482 | | E(HARM)=349.806 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=3.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83304 -2.75287 -11.25212 velocity [A/ps] : 0.00718 -0.04512 0.02493 ang. mom. [amu A/ps] : -1944.00932 200994.11032 316164.45771 kin. ener. [Kcal/mol] : 1.51196 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: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3595 atoms have been selected out of 9340 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83304 -2.75287 -11.25212 velocity [A/ps] : 0.01636 -0.02341 0.03005 ang. mom. [amu A/ps] : 25568.88770 469959.16685 -73459.23464 kin. ener. [Kcal/mol] : 0.95909 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83304 -2.75287 -11.25212 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)=-21090.277 E(kin)=11204.698 temperature=402.460 | | Etotal =-32294.975 grad(E)=24.885 E(BOND)=3183.406 E(ANGL)=1964.973 | | E(DIHE)=846.209 E(IMPR)=147.369 E(VDW )=3400.282 E(ELEC)=-41878.242 | | E(HARM)=0.000 E(CDIH)=12.768 E(NCS )=0.000 E(NOE )=28.260 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1236331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1236317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1236398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-15138.298 E(kin)=10730.901 temperature=385.441 | | Etotal =-25869.199 grad(E)=31.903 E(BOND)=4593.104 E(ANGL)=2809.506 | | E(DIHE)=874.428 E(IMPR)=195.400 E(VDW )=3193.601 E(ELEC)=-40265.021 | | E(HARM)=2664.038 E(CDIH)=21.488 E(NCS )=0.000 E(NOE )=44.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17700.104 E(kin)=10151.914 temperature=364.645 | | Etotal =-27852.017 grad(E)=29.527 E(BOND)=3981.860 E(ANGL)=2555.376 | | E(DIHE)=857.319 E(IMPR)=171.003 E(VDW )=3404.778 E(ELEC)=-41027.715 | | E(HARM)=2142.678 E(CDIH)=18.553 E(NCS )=0.000 E(NOE )=44.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1994.174 E(kin)=471.184 temperature=16.924 | | Etotal =1775.793 grad(E)=1.593 E(BOND)=290.194 E(ANGL)=222.035 | | E(DIHE)=8.215 E(IMPR)=12.956 E(VDW )=190.256 E(ELEC)=616.267 | | E(HARM)=896.640 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=8.931 | | 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 1236004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1235334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-15608.371 E(kin)=11217.260 temperature=402.911 | | Etotal =-26825.631 grad(E)=31.677 E(BOND)=4324.809 E(ANGL)=2900.231 | | E(DIHE)=874.923 E(IMPR)=187.582 E(VDW )=3410.766 E(ELEC)=-40914.292 | | E(HARM)=2351.617 E(CDIH)=8.144 E(NCS )=0.000 E(NOE )=30.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15197.813 E(kin)=11228.473 temperature=403.314 | | Etotal =-26426.286 grad(E)=31.318 E(BOND)=4346.190 E(ANGL)=2810.795 | | E(DIHE)=879.658 E(IMPR)=190.839 E(VDW )=3245.871 E(ELEC)=-40398.039 | | E(HARM)=2441.271 E(CDIH)=16.360 E(NCS )=0.000 E(NOE )=40.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=228.387 E(kin)=212.370 temperature=7.628 | | Etotal =345.340 grad(E)=0.748 E(BOND)=179.841 E(ANGL)=101.436 | | E(DIHE)=4.449 E(IMPR)=7.076 E(VDW )=74.246 E(ELEC)=255.880 | | E(HARM)=90.104 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=6.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16448.958 E(kin)=10690.193 temperature=383.979 | | Etotal =-27139.152 grad(E)=30.422 E(BOND)=4164.025 E(ANGL)=2683.085 | | E(DIHE)=868.488 E(IMPR)=180.921 E(VDW )=3325.324 E(ELEC)=-40712.877 | | E(HARM)=2291.975 E(CDIH)=17.457 E(NCS )=0.000 E(NOE )=42.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1892.039 E(kin)=650.617 temperature=23.369 | | Etotal =1464.420 grad(E)=1.533 E(BOND)=302.426 E(ANGL)=214.719 | | E(DIHE)=12.977 E(IMPR)=14.399 E(VDW )=164.827 E(ELEC)=567.233 | | E(HARM)=654.470 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=7.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1235047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1234850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1234902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-15476.714 E(kin)=10958.490 temperature=393.616 | | Etotal =-26435.204 grad(E)=31.386 E(BOND)=4301.513 E(ANGL)=2823.568 | | E(DIHE)=864.987 E(IMPR)=184.141 E(VDW )=3353.511 E(ELEC)=-40482.651 | | E(HARM)=2460.042 E(CDIH)=15.716 E(NCS )=0.000 E(NOE )=43.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15635.373 E(kin)=11105.357 temperature=398.891 | | Etotal =-26740.730 grad(E)=30.971 E(BOND)=4272.966 E(ANGL)=2744.081 | | E(DIHE)=868.682 E(IMPR)=173.235 E(VDW )=3418.340 E(ELEC)=-40681.768 | | E(HARM)=2406.001 E(CDIH)=18.486 E(NCS )=0.000 E(NOE )=39.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.525 E(kin)=167.520 temperature=6.017 | | Etotal =195.172 grad(E)=0.732 E(BOND)=164.845 E(ANGL)=100.850 | | E(DIHE)=2.975 E(IMPR)=8.504 E(VDW )=48.180 E(ELEC)=133.389 | | E(HARM)=45.276 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=4.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16177.763 E(kin)=10828.581 temperature=388.950 | | Etotal =-27006.344 grad(E)=30.605 E(BOND)=4200.339 E(ANGL)=2703.417 | | E(DIHE)=868.553 E(IMPR)=178.359 E(VDW )=3356.330 E(ELEC)=-40702.507 | | E(HARM)=2329.983 E(CDIH)=17.800 E(NCS )=0.000 E(NOE )=41.382 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1592.368 E(kin)=574.333 temperature=20.629 | | Etotal =1215.589 grad(E)=1.346 E(BOND)=269.573 E(ANGL)=186.958 | | E(DIHE)=10.734 E(IMPR)=13.246 E(VDW )=144.251 E(ELEC)=469.732 | | E(HARM)=537.705 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=7.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1234939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1235537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1236040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15761.142 E(kin)=11603.464 temperature=416.783 | | Etotal =-27364.606 grad(E)=29.382 E(BOND)=3906.884 E(ANGL)=2616.115 | | E(DIHE)=865.964 E(IMPR)=185.262 E(VDW )=3430.707 E(ELEC)=-40795.219 | | E(HARM)=2355.343 E(CDIH)=21.332 E(NCS )=0.000 E(NOE )=49.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15565.439 E(kin)=11196.976 temperature=402.182 | | Etotal =-26762.416 grad(E)=30.995 E(BOND)=4267.649 E(ANGL)=2759.368 | | E(DIHE)=864.137 E(IMPR)=185.118 E(VDW )=3361.914 E(ELEC)=-40704.261 | | E(HARM)=2436.155 E(CDIH)=17.754 E(NCS )=0.000 E(NOE )=49.750 | | 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 50 steps ----------------------- | E(kin)+E(total)=106.388 E(kin)=148.456 temperature=5.332 | | Etotal =197.981 grad(E)=0.736 E(BOND)=154.797 E(ANGL)=90.823 | | E(DIHE)=2.141 E(IMPR)=3.271 E(VDW )=63.360 E(ELEC)=207.819 | | E(HARM)=26.514 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=4.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16024.682 E(kin)=10920.680 temperature=392.258 | | Etotal =-26945.362 grad(E)=30.703 E(BOND)=4217.166 E(ANGL)=2717.405 | | E(DIHE)=867.449 E(IMPR)=180.049 E(VDW )=3357.726 E(ELEC)=-40702.946 | | E(HARM)=2356.526 E(CDIH)=17.788 E(NCS )=0.000 E(NOE )=43.474 | | 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 200 steps ----------------------- | E(kin)+E(total)=1405.297 E(kin)=527.589 temperature=18.950 | | Etotal =1062.638 grad(E)=1.234 E(BOND)=247.674 E(ANGL)=169.894 | | E(DIHE)=9.551 E(IMPR)=11.951 E(VDW )=128.902 E(ELEC)=419.861 | | E(HARM)=468.118 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=7.483 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.83037 -2.75275 -11.25537 velocity [A/ps] : -0.01515 0.02308 0.03008 ang. mom. [amu A/ps] :-142738.28222 -78493.51418-161148.50486 kin. ener. [Kcal/mol] : 0.93048 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: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3595 atoms have been selected out of 9340 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.83037 -2.75275 -11.25537 velocity [A/ps] : 0.02325 0.04644 -0.02268 ang. mom. [amu A/ps] :-179838.32090-501307.97387-528719.33904 kin. ener. [Kcal/mol] : 1.79268 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.83037 -2.75275 -11.25537 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)=-16042.290 E(kin)=13677.659 temperature=491.286 | | Etotal =-29719.949 grad(E)=28.850 E(BOND)=3906.884 E(ANGL)=2616.115 | | E(DIHE)=865.964 E(IMPR)=185.262 E(VDW )=3430.707 E(ELEC)=-40795.219 | | E(HARM)=0.000 E(CDIH)=21.332 E(NCS )=0.000 E(NOE )=49.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1236363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1235718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1234941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1233971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9026.320 E(kin)=13617.037 temperature=489.108 | | Etotal =-22643.357 grad(E)=35.359 E(BOND)=5384.046 E(ANGL)=3414.662 | | E(DIHE)=878.928 E(IMPR)=223.010 E(VDW )=3018.826 E(ELEC)=-38994.538 | | E(HARM)=3359.380 E(CDIH)=18.110 E(NCS )=0.000 E(NOE )=54.218 | | 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)=-12103.809 E(kin)=12767.821 temperature=458.605 | | Etotal =-24871.629 grad(E)=33.189 E(BOND)=4825.279 E(ANGL)=3128.484 | | E(DIHE)=872.021 E(IMPR)=198.313 E(VDW )=3320.898 E(ELEC)=-39951.282 | | E(HARM)=2660.113 E(CDIH)=18.989 E(NCS )=0.000 E(NOE )=55.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2333.692 E(kin)=500.787 temperature=17.988 | | Etotal =2102.462 grad(E)=1.625 E(BOND)=331.801 E(ANGL)=236.847 | | E(DIHE)=5.446 E(IMPR)=16.884 E(VDW )=232.312 E(ELEC)=710.908 | | E(HARM)=1166.016 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=6.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1233254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1232866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1233284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9519.151 E(kin)=14056.285 temperature=504.885 | | Etotal =-23575.436 grad(E)=35.187 E(BOND)=5242.338 E(ANGL)=3464.233 | | E(DIHE)=885.215 E(IMPR)=211.633 E(VDW )=3431.024 E(ELEC)=-39856.219 | | E(HARM)=2970.732 E(CDIH)=24.799 E(NCS )=0.000 E(NOE )=50.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9114.025 E(kin)=14014.714 temperature=503.392 | | Etotal =-23128.738 grad(E)=35.107 E(BOND)=5262.503 E(ANGL)=3408.219 | | E(DIHE)=890.207 E(IMPR)=211.535 E(VDW )=3220.461 E(ELEC)=-39232.251 | | E(HARM)=3039.746 E(CDIH)=23.963 E(NCS )=0.000 E(NOE )=46.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=224.803 E(kin)=182.735 temperature=6.564 | | Etotal =325.328 grad(E)=0.514 E(BOND)=203.173 E(ANGL)=80.716 | | E(DIHE)=3.458 E(IMPR)=4.662 E(VDW )=116.092 E(ELEC)=289.453 | | E(HARM)=117.143 E(CDIH)=7.098 E(NCS )=0.000 E(NOE )=5.250 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10608.917 E(kin)=13391.267 temperature=480.999 | | Etotal =-24000.184 grad(E)=34.148 E(BOND)=5043.891 E(ANGL)=3268.351 | | E(DIHE)=881.114 E(IMPR)=204.924 E(VDW )=3270.679 E(ELEC)=-39591.766 | | E(HARM)=2849.930 E(CDIH)=21.476 E(NCS )=0.000 E(NOE )=51.218 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=2232.270 E(kin)=728.543 temperature=26.168 | | Etotal =1738.537 grad(E)=1.540 E(BOND)=351.392 E(ANGL)=225.541 | | E(DIHE)=10.173 E(IMPR)=14.040 E(VDW )=190.381 E(ELEC)=651.028 | | E(HARM)=850.111 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=7.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1233562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1234347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1235266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1236290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9423.284 E(kin)=13715.724 temperature=492.653 | | Etotal =-23139.008 grad(E)=35.236 E(BOND)=5276.450 E(ANGL)=3423.814 | | E(DIHE)=898.075 E(IMPR)=201.534 E(VDW )=3400.351 E(ELEC)=-39400.641 | | E(HARM)=2983.281 E(CDIH)=24.141 E(NCS )=0.000 E(NOE )=53.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9540.666 E(kin)=13894.062 temperature=499.059 | | Etotal =-23434.728 grad(E)=34.809 E(BOND)=5192.488 E(ANGL)=3366.441 | | E(DIHE)=890.989 E(IMPR)=201.037 E(VDW )=3402.833 E(ELEC)=-39540.068 | | E(HARM)=2979.665 E(CDIH)=22.874 E(NCS )=0.000 E(NOE )=49.013 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.046 E(kin)=163.216 temperature=5.863 | | Etotal =179.565 grad(E)=0.537 E(BOND)=177.295 E(ANGL)=80.737 | | E(DIHE)=4.516 E(IMPR)=6.128 E(VDW )=40.996 E(ELEC)=153.864 | | E(HARM)=43.187 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=4.339 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10252.833 E(kin)=13558.866 temperature=487.019 | | Etotal =-23811.699 grad(E)=34.369 E(BOND)=5093.423 E(ANGL)=3301.048 | | E(DIHE)=884.405 E(IMPR)=203.628 E(VDW )=3314.730 E(ELEC)=-39574.534 | | E(HARM)=2893.175 E(CDIH)=21.942 E(NCS )=0.000 E(NOE )=50.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1891.337 E(kin)=647.231 temperature=23.248 | | Etotal =1448.036 grad(E)=1.332 E(BOND)=312.574 E(ANGL)=195.508 | | E(DIHE)=9.872 E(IMPR)=12.136 E(VDW )=169.129 E(ELEC)=539.485 | | E(HARM)=697.247 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=6.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1236485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1236173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1235471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9567.991 E(kin)=14337.493 temperature=514.986 | | Etotal =-23905.484 grad(E)=33.768 E(BOND)=4952.224 E(ANGL)=3240.827 | | E(DIHE)=882.857 E(IMPR)=197.142 E(VDW )=3357.949 E(ELEC)=-39484.908 | | E(HARM)=2890.987 E(CDIH)=18.925 E(NCS )=0.000 E(NOE )=38.512 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9465.344 E(kin)=13957.871 temperature=501.350 | | Etotal =-23423.215 grad(E)=34.834 E(BOND)=5187.021 E(ANGL)=3363.596 | | E(DIHE)=884.430 E(IMPR)=202.418 E(VDW )=3383.471 E(ELEC)=-39521.287 | | E(HARM)=3000.650 E(CDIH)=22.319 E(NCS )=0.000 E(NOE )=54.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.356 E(kin)=143.171 temperature=5.143 | | Etotal =156.706 grad(E)=0.513 E(BOND)=176.370 E(ANGL)=82.788 | | E(DIHE)=4.533 E(IMPR)=5.632 E(VDW )=32.336 E(ELEC)=142.985 | | E(HARM)=38.399 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=8.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10055.961 E(kin)=13658.617 temperature=490.602 | | Etotal =-23714.578 grad(E)=34.485 E(BOND)=5116.823 E(ANGL)=3316.685 | | E(DIHE)=884.412 E(IMPR)=203.326 E(VDW )=3331.915 E(ELEC)=-39561.222 | | E(HARM)=2920.044 E(CDIH)=22.036 E(NCS )=0.000 E(NOE )=51.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1673.309 E(kin)=590.895 temperature=21.224 | | Etotal =1267.692 grad(E)=1.199 E(BOND)=287.569 E(ANGL)=176.393 | | E(DIHE)=8.845 E(IMPR)=10.893 E(VDW )=150.336 E(ELEC)=473.208 | | E(HARM)=605.929 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=7.244 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : 0.02697 -0.00369 0.01867 ang. mom. [amu A/ps] :-201895.32086-104516.00040-471759.83832 kin. ener. [Kcal/mol] : 0.60784 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: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9340 SELRPN: 0 atoms have been selected out of 9340 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : -0.00847 -0.00838 0.00111 ang. mom. [amu A/ps] : 310792.05140-259988.86306 627261.15868 kin. ener. [Kcal/mol] : 0.07992 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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 22212 exclusions, 7197 interactions(1-4) and 15015 GB exclusions NBONDS: found 1235267 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)=-11052.827 E(kin)=13977.930 temperature=502.071 | | Etotal =-25030.757 grad(E)=33.259 E(BOND)=4952.224 E(ANGL)=3240.827 | | E(DIHE)=2648.572 E(IMPR)=197.142 E(VDW )=3357.949 E(ELEC)=-39484.908 | | E(HARM)=0.000 E(CDIH)=18.925 E(NCS )=0.000 E(NOE )=38.512 | | 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 1235088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1234422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1233311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1231458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9033.287 E(kin)=13670.609 temperature=491.032 | | Etotal =-22703.897 grad(E)=34.726 E(BOND)=5175.559 E(ANGL)=3702.470 | | E(DIHE)=2484.143 E(IMPR)=246.656 E(VDW )=2664.803 E(ELEC)=-37079.934 | | E(HARM)=0.000 E(CDIH)=25.728 E(NCS )=0.000 E(NOE )=76.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10124.652 E(kin)=13663.534 temperature=490.778 | | Etotal =-23788.185 grad(E)=33.934 E(BOND)=5048.951 E(ANGL)=3512.454 | | E(DIHE)=2529.006 E(IMPR)=230.912 E(VDW )=3326.933 E(ELEC)=-38521.109 | | E(HARM)=0.000 E(CDIH)=21.150 E(NCS )=0.000 E(NOE )=63.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=674.889 E(kin)=150.911 temperature=5.421 | | Etotal =714.514 grad(E)=0.500 E(BOND)=143.973 E(ANGL)=130.381 | | E(DIHE)=43.213 E(IMPR)=11.943 E(VDW )=323.746 E(ELEC)=838.446 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=10.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1229214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1223588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1220446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1216766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7861.368 E(kin)=13813.813 temperature=496.176 | | Etotal =-21675.181 grad(E)=35.606 E(BOND)=5138.583 E(ANGL)=3952.281 | | E(DIHE)=2493.093 E(IMPR)=277.573 E(VDW )=1455.983 E(ELEC)=-35077.684 | | E(HARM)=0.000 E(CDIH)=27.114 E(NCS )=0.000 E(NOE )=57.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8372.700 E(kin)=13785.312 temperature=495.152 | | Etotal =-22158.012 grad(E)=34.922 E(BOND)=5179.092 E(ANGL)=3769.857 | | E(DIHE)=2479.470 E(IMPR)=265.079 E(VDW )=1987.968 E(ELEC)=-35935.154 | | E(HARM)=0.000 E(CDIH)=25.342 E(NCS )=0.000 E(NOE )=70.333 | | 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)=367.480 E(kin)=121.385 temperature=4.360 | | Etotal =363.888 grad(E)=0.411 E(BOND)=135.365 E(ANGL)=105.713 | | E(DIHE)=10.272 E(IMPR)=10.113 E(VDW )=339.670 E(ELEC)=574.373 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=6.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9248.676 E(kin)=13724.423 temperature=492.965 | | Etotal =-22973.098 grad(E)=34.428 E(BOND)=5114.022 E(ANGL)=3641.155 | | E(DIHE)=2504.238 E(IMPR)=247.996 E(VDW )=2657.450 E(ELEC)=-37228.132 | | E(HARM)=0.000 E(CDIH)=23.246 E(NCS )=0.000 E(NOE )=66.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1030.821 E(kin)=149.872 temperature=5.383 | | Etotal =992.894 grad(E)=0.674 E(BOND)=154.143 E(ANGL)=175.075 | | E(DIHE)=39.998 E(IMPR)=20.354 E(VDW )=747.195 E(ELEC)=1479.270 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=9.450 | | 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 1213099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1209151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1205916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7214.707 E(kin)=13937.008 temperature=500.601 | | Etotal =-21151.715 grad(E)=35.979 E(BOND)=5023.290 E(ANGL)=3997.144 | | E(DIHE)=2548.417 E(IMPR)=295.058 E(VDW )=1201.806 E(ELEC)=-34300.509 | | E(HARM)=0.000 E(CDIH)=23.780 E(NCS )=0.000 E(NOE )=59.298 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7442.365 E(kin)=13844.386 temperature=497.274 | | Etotal =-21286.752 grad(E)=35.495 E(BOND)=5279.902 E(ANGL)=3892.253 | | E(DIHE)=2524.056 E(IMPR)=292.659 E(VDW )=1334.188 E(ELEC)=-34691.882 | | E(HARM)=0.000 E(CDIH)=26.232 E(NCS )=0.000 E(NOE )=55.840 | | 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)=202.281 E(kin)=106.250 temperature=3.816 | | Etotal =183.486 grad(E)=0.343 E(BOND)=110.883 E(ANGL)=65.854 | | E(DIHE)=15.796 E(IMPR)=11.947 E(VDW )=71.472 E(ELEC)=197.493 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=3.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8646.572 E(kin)=13764.411 temperature=494.402 | | Etotal =-22410.983 grad(E)=34.784 E(BOND)=5169.315 E(ANGL)=3724.854 | | E(DIHE)=2510.844 E(IMPR)=262.883 E(VDW )=2216.363 E(ELEC)=-36382.715 | | E(HARM)=0.000 E(CDIH)=24.241 E(NCS )=0.000 E(NOE )=63.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1202.951 E(kin)=148.106 temperature=5.320 | | Etotal =1140.349 grad(E)=0.771 E(BOND)=161.410 E(ANGL)=189.449 | | E(DIHE)=35.171 E(IMPR)=27.696 E(VDW )=873.510 E(ELEC)=1703.316 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=9.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1200361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6850.914 E(kin)=13873.938 temperature=498.336 | | Etotal =-20724.852 grad(E)=35.989 E(BOND)=5190.123 E(ANGL)=3891.305 | | E(DIHE)=2482.493 E(IMPR)=289.048 E(VDW )=1163.190 E(ELEC)=-33827.903 | | E(HARM)=0.000 E(CDIH)=19.460 E(NCS )=0.000 E(NOE )=67.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7006.183 E(kin)=13875.282 temperature=498.384 | | Etotal =-20881.465 grad(E)=35.747 E(BOND)=5320.758 E(ANGL)=3896.993 | | E(DIHE)=2497.472 E(IMPR)=300.154 E(VDW )=1170.056 E(ELEC)=-34162.935 | | E(HARM)=0.000 E(CDIH)=25.192 E(NCS )=0.000 E(NOE )=70.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.432 E(kin)=120.832 temperature=4.340 | | Etotal =154.488 grad(E)=0.421 E(BOND)=126.412 E(ANGL)=83.013 | | E(DIHE)=17.558 E(IMPR)=10.006 E(VDW )=15.201 E(ELEC)=151.822 | | E(HARM)=0.000 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=6.798 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8236.475 E(kin)=13792.129 temperature=495.397 | | Etotal =-22028.603 grad(E)=35.025 E(BOND)=5207.176 E(ANGL)=3767.889 | | E(DIHE)=2507.501 E(IMPR)=272.201 E(VDW )=1954.786 E(ELEC)=-35827.770 | | E(HARM)=0.000 E(CDIH)=24.479 E(NCS )=0.000 E(NOE )=65.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1262.309 E(kin)=149.688 temperature=5.377 | | Etotal =1191.598 grad(E)=0.815 E(BOND)=166.839 E(ANGL)=184.924 | | E(DIHE)=32.224 E(IMPR)=29.339 E(VDW )=881.810 E(ELEC)=1762.277 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=9.547 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1187843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-6605.238 E(kin)=13894.529 temperature=499.075 | | Etotal =-20499.767 grad(E)=35.679 E(BOND)=5407.418 E(ANGL)=3831.414 | | E(DIHE)=2546.741 E(IMPR)=294.379 E(VDW )=1224.681 E(ELEC)=-33898.012 | | E(HARM)=0.000 E(CDIH)=18.957 E(NCS )=0.000 E(NOE )=74.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6687.899 E(kin)=13888.381 temperature=498.854 | | Etotal =-20576.280 grad(E)=35.906 E(BOND)=5366.659 E(ANGL)=3890.553 | | E(DIHE)=2538.057 E(IMPR)=297.144 E(VDW )=1185.012 E(ELEC)=-33949.152 | | E(HARM)=0.000 E(CDIH)=26.323 E(NCS )=0.000 E(NOE )=69.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.126 E(kin)=118.609 temperature=4.260 | | Etotal =141.134 grad(E)=0.411 E(BOND)=112.552 E(ANGL)=76.754 | | E(DIHE)=21.784 E(IMPR)=11.919 E(VDW )=75.680 E(ELEC)=100.027 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=4.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-7926.760 E(kin)=13811.379 temperature=496.089 | | Etotal =-21738.139 grad(E)=35.201 E(BOND)=5239.072 E(ANGL)=3792.422 | | E(DIHE)=2513.612 E(IMPR)=277.190 E(VDW )=1800.831 E(ELEC)=-35452.046 | | E(HARM)=0.000 E(CDIH)=24.848 E(NCS )=0.000 E(NOE )=65.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=1288.534 E(kin)=149.068 temperature=5.354 | | Etotal =1215.478 grad(E)=0.831 E(BOND)=169.915 E(ANGL)=175.907 | | E(DIHE)=32.787 E(IMPR)=28.576 E(VDW )=847.364 E(ELEC)=1746.760 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=8.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1176901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-6683.164 E(kin)=13822.129 temperature=496.475 | | Etotal =-20505.293 grad(E)=35.536 E(BOND)=5367.811 E(ANGL)=3891.072 | | E(DIHE)=2517.697 E(IMPR)=294.288 E(VDW )=1356.607 E(ELEC)=-34034.420 | | E(HARM)=0.000 E(CDIH)=28.415 E(NCS )=0.000 E(NOE )=73.238 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6620.443 E(kin)=13927.269 temperature=500.251 | | Etotal =-20547.712 grad(E)=35.897 E(BOND)=5360.023 E(ANGL)=3939.965 | | E(DIHE)=2509.732 E(IMPR)=290.450 E(VDW )=1244.905 E(ELEC)=-33991.184 | | E(HARM)=0.000 E(CDIH)=26.323 E(NCS )=0.000 E(NOE )=72.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.334 E(kin)=82.683 temperature=2.970 | | Etotal =95.315 grad(E)=0.330 E(BOND)=99.686 E(ANGL)=79.572 | | E(DIHE)=10.775 E(IMPR)=5.501 E(VDW )=55.815 E(ELEC)=93.914 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=10.387 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-7709.040 E(kin)=13830.694 temperature=496.782 | | Etotal =-21539.734 grad(E)=35.317 E(BOND)=5259.231 E(ANGL)=3817.012 | | E(DIHE)=2512.966 E(IMPR)=279.400 E(VDW )=1708.177 E(ELEC)=-35208.569 | | E(HARM)=0.000 E(CDIH)=25.094 E(NCS )=0.000 E(NOE )=66.955 | | 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 300 steps ----------------------- | E(kin)+E(total)=1273.184 E(kin)=146.705 temperature=5.269 | | Etotal =1195.614 grad(E)=0.813 E(BOND)=166.576 E(ANGL)=172.814 | | E(DIHE)=30.286 E(IMPR)=26.645 E(VDW )=801.123 E(ELEC)=1685.383 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=9.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1170243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-6572.834 E(kin)=13904.683 temperature=499.440 | | Etotal =-20477.518 grad(E)=35.748 E(BOND)=5425.237 E(ANGL)=4001.879 | | E(DIHE)=2503.054 E(IMPR)=288.451 E(VDW )=1302.346 E(ELEC)=-34097.393 | | E(HARM)=0.000 E(CDIH)=31.694 E(NCS )=0.000 E(NOE )=67.214 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6601.982 E(kin)=13909.536 temperature=499.614 | | Etotal =-20511.518 grad(E)=35.876 E(BOND)=5354.887 E(ANGL)=3937.429 | | E(DIHE)=2518.735 E(IMPR)=293.040 E(VDW )=1335.229 E(ELEC)=-34040.525 | | E(HARM)=0.000 E(CDIH)=25.881 E(NCS )=0.000 E(NOE )=63.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.470 E(kin)=74.281 temperature=2.668 | | Etotal =73.588 grad(E)=0.244 E(BOND)=105.567 E(ANGL)=65.794 | | E(DIHE)=11.394 E(IMPR)=8.603 E(VDW )=32.253 E(ELEC)=102.649 | | E(HARM)=0.000 E(CDIH)=6.577 E(NCS )=0.000 E(NOE )=5.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-7550.889 E(kin)=13841.957 temperature=497.187 | | Etotal =-21392.846 grad(E)=35.397 E(BOND)=5272.896 E(ANGL)=3834.215 | | E(DIHE)=2513.790 E(IMPR)=281.348 E(VDW )=1654.899 E(ELEC)=-35041.706 | | E(HARM)=0.000 E(CDIH)=25.206 E(NCS )=0.000 E(NOE )=66.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=1240.780 E(kin)=141.411 temperature=5.079 | | Etotal =1164.263 grad(E)=0.783 E(BOND)=162.776 E(ANGL)=167.309 | | E(DIHE)=28.440 E(IMPR)=25.336 E(VDW )=753.188 E(ELEC)=1613.473 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=9.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1165550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-6440.429 E(kin)=13946.094 temperature=500.927 | | Etotal =-20386.523 grad(E)=35.979 E(BOND)=5422.005 E(ANGL)=3887.227 | | E(DIHE)=2536.322 E(IMPR)=299.310 E(VDW )=1210.862 E(ELEC)=-33851.378 | | E(HARM)=0.000 E(CDIH)=30.494 E(NCS )=0.000 E(NOE )=78.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6512.266 E(kin)=13907.023 temperature=499.524 | | Etotal =-20419.290 grad(E)=35.964 E(BOND)=5362.760 E(ANGL)=3934.268 | | E(DIHE)=2515.802 E(IMPR)=291.314 E(VDW )=1347.901 E(ELEC)=-33972.689 | | E(HARM)=0.000 E(CDIH)=26.984 E(NCS )=0.000 E(NOE )=74.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.201 E(kin)=76.715 temperature=2.756 | | Etotal =91.552 grad(E)=0.305 E(BOND)=105.167 E(ANGL)=61.660 | | E(DIHE)=14.825 E(IMPR)=5.849 E(VDW )=84.241 E(ELEC)=122.862 | | E(HARM)=0.000 E(CDIH)=7.821 E(NCS )=0.000 E(NOE )=5.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-7421.061 E(kin)=13850.090 temperature=497.479 | | Etotal =-21271.152 grad(E)=35.468 E(BOND)=5284.129 E(ANGL)=3846.722 | | E(DIHE)=2514.041 E(IMPR)=282.594 E(VDW )=1616.524 E(ELEC)=-34908.079 | | E(HARM)=0.000 E(CDIH)=25.428 E(NCS )=0.000 E(NOE )=67.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=1210.520 E(kin)=136.734 temperature=4.911 | | Etotal =1136.127 grad(E)=0.763 E(BOND)=159.530 E(ANGL)=161.442 | | E(DIHE)=27.123 E(IMPR)=24.016 E(VDW )=712.444 E(ELEC)=1550.730 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=9.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1161577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-6380.673 E(kin)=13901.956 temperature=499.342 | | Etotal =-20282.629 grad(E)=36.170 E(BOND)=5473.966 E(ANGL)=3925.593 | | E(DIHE)=2501.676 E(IMPR)=300.711 E(VDW )=1204.233 E(ELEC)=-33786.493 | | E(HARM)=0.000 E(CDIH)=32.514 E(NCS )=0.000 E(NOE )=65.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6388.744 E(kin)=13913.298 temperature=499.749 | | Etotal =-20302.043 grad(E)=36.038 E(BOND)=5374.637 E(ANGL)=3920.454 | | E(DIHE)=2509.549 E(IMPR)=304.972 E(VDW )=1169.571 E(ELEC)=-33675.645 | | E(HARM)=0.000 E(CDIH)=27.474 E(NCS )=0.000 E(NOE )=66.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.119 E(kin)=81.963 temperature=2.944 | | Etotal =86.410 grad(E)=0.255 E(BOND)=113.099 E(ANGL)=63.173 | | E(DIHE)=17.856 E(IMPR)=8.368 E(VDW )=48.394 E(ELEC)=106.740 | | E(HARM)=0.000 E(CDIH)=4.232 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-7306.359 E(kin)=13857.113 temperature=497.731 | | Etotal =-21163.473 grad(E)=35.531 E(BOND)=5294.185 E(ANGL)=3854.914 | | E(DIHE)=2513.542 E(IMPR)=285.081 E(VDW )=1566.863 E(ELEC)=-34771.142 | | E(HARM)=0.000 E(CDIH)=25.656 E(NCS )=0.000 E(NOE )=67.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=1186.588 E(kin)=133.266 temperature=4.787 | | Etotal =1113.980 grad(E)=0.747 E(BOND)=157.646 E(ANGL)=155.396 | | E(DIHE)=26.293 E(IMPR)=23.873 E(VDW )=686.418 E(ELEC)=1512.893 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=8.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1159069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-6331.196 E(kin)=13914.698 temperature=499.800 | | Etotal =-20245.893 grad(E)=36.191 E(BOND)=5397.994 E(ANGL)=3905.975 | | E(DIHE)=2488.772 E(IMPR)=304.551 E(VDW )=1258.884 E(ELEC)=-33695.411 | | E(HARM)=0.000 E(CDIH)=31.055 E(NCS )=0.000 E(NOE )=62.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6307.266 E(kin)=13915.885 temperature=499.842 | | Etotal =-20223.150 grad(E)=36.054 E(BOND)=5363.210 E(ANGL)=3952.341 | | E(DIHE)=2485.222 E(IMPR)=310.558 E(VDW )=1223.197 E(ELEC)=-33648.230 | | E(HARM)=0.000 E(CDIH)=27.904 E(NCS )=0.000 E(NOE )=62.648 | | 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)=41.963 E(kin)=86.917 temperature=3.122 | | Etotal =90.244 grad(E)=0.275 E(BOND)=99.952 E(ANGL)=57.731 | | E(DIHE)=10.396 E(IMPR)=8.701 E(VDW )=41.261 E(ELEC)=101.935 | | E(HARM)=0.000 E(CDIH)=6.528 E(NCS )=0.000 E(NOE )=3.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-7206.450 E(kin)=13862.991 temperature=497.942 | | Etotal =-21069.441 grad(E)=35.583 E(BOND)=5301.088 E(ANGL)=3864.657 | | E(DIHE)=2510.710 E(IMPR)=287.628 E(VDW )=1532.496 E(ELEC)=-34658.850 | | E(HARM)=0.000 E(CDIH)=25.881 E(NCS )=0.000 E(NOE )=66.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=1164.991 E(kin)=130.577 temperature=4.690 | | Etotal =1094.189 grad(E)=0.731 E(BOND)=154.256 E(ANGL)=151.396 | | E(DIHE)=26.556 E(IMPR)=24.061 E(VDW )=659.433 E(ELEC)=1474.613 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=8.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1158114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-6446.858 E(kin)=13869.511 temperature=498.177 | | Etotal =-20316.369 grad(E)=36.040 E(BOND)=5444.236 E(ANGL)=3900.716 | | E(DIHE)=2500.489 E(IMPR)=312.809 E(VDW )=1366.223 E(ELEC)=-33946.883 | | E(HARM)=0.000 E(CDIH)=36.514 E(NCS )=0.000 E(NOE )=69.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6400.723 E(kin)=13932.130 temperature=500.426 | | Etotal =-20332.853 grad(E)=35.979 E(BOND)=5353.184 E(ANGL)=3888.566 | | E(DIHE)=2491.419 E(IMPR)=319.474 E(VDW )=1337.329 E(ELEC)=-33813.790 | | E(HARM)=0.000 E(CDIH)=27.159 E(NCS )=0.000 E(NOE )=63.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.671 E(kin)=62.230 temperature=2.235 | | Etotal =61.810 grad(E)=0.133 E(BOND)=104.180 E(ANGL)=44.969 | | E(DIHE)=6.054 E(IMPR)=9.839 E(VDW )=60.452 E(ELEC)=108.839 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=4.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-7133.202 E(kin)=13869.276 temperature=498.168 | | Etotal =-21002.478 grad(E)=35.619 E(BOND)=5305.824 E(ANGL)=3866.830 | | E(DIHE)=2508.957 E(IMPR)=290.523 E(VDW )=1514.754 E(ELEC)=-34582.027 | | E(HARM)=0.000 E(CDIH)=25.997 E(NCS )=0.000 E(NOE )=66.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=1134.703 E(kin)=127.465 temperature=4.578 | | Etotal =1064.705 grad(E)=0.707 E(BOND)=151.138 E(ANGL)=145.148 | | E(DIHE)=25.984 E(IMPR)=24.878 E(VDW )=631.506 E(ELEC)=1427.200 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=8.298 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1158651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-6350.626 E(kin)=13865.046 temperature=498.016 | | Etotal =-20215.672 grad(E)=36.087 E(BOND)=5484.795 E(ANGL)=3897.714 | | E(DIHE)=2485.008 E(IMPR)=337.448 E(VDW )=1064.527 E(ELEC)=-33565.505 | | E(HARM)=0.000 E(CDIH)=18.159 E(NCS )=0.000 E(NOE )=62.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6387.527 E(kin)=13908.953 temperature=499.593 | | Etotal =-20296.480 grad(E)=35.953 E(BOND)=5354.026 E(ANGL)=3902.215 | | E(DIHE)=2495.328 E(IMPR)=317.267 E(VDW )=1223.468 E(ELEC)=-33689.381 | | E(HARM)=0.000 E(CDIH)=26.530 E(NCS )=0.000 E(NOE )=74.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.527 E(kin)=85.940 temperature=3.087 | | Etotal =114.571 grad(E)=0.191 E(BOND)=95.255 E(ANGL)=51.242 | | E(DIHE)=9.904 E(IMPR)=8.726 E(VDW )=83.187 E(ELEC)=143.705 | | E(HARM)=0.000 E(CDIH)=9.254 E(NCS )=0.000 E(NOE )=3.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-7071.063 E(kin)=13872.582 temperature=498.287 | | Etotal =-20943.645 grad(E)=35.647 E(BOND)=5309.841 E(ANGL)=3869.779 | | E(DIHE)=2507.821 E(IMPR)=292.752 E(VDW )=1490.480 E(ELEC)=-34507.640 | | E(HARM)=0.000 E(CDIH)=26.041 E(NCS )=0.000 E(NOE )=67.281 | | 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 600 steps ----------------------- | E(kin)+E(total)=1106.053 E(kin)=125.016 temperature=4.490 | | Etotal =1038.411 grad(E)=0.685 E(BOND)=147.894 E(ANGL)=140.096 | | E(DIHE)=25.323 E(IMPR)=25.066 E(VDW )=610.430 E(ELEC)=1389.153 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=8.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1160182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-6293.329 E(kin)=13867.401 temperature=498.101 | | Etotal =-20160.730 grad(E)=36.132 E(BOND)=5517.698 E(ANGL)=3935.257 | | E(DIHE)=2481.763 E(IMPR)=306.471 E(VDW )=1229.421 E(ELEC)=-33730.586 | | E(HARM)=0.000 E(CDIH)=28.078 E(NCS )=0.000 E(NOE )=71.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6356.127 E(kin)=13913.097 temperature=499.742 | | Etotal =-20269.224 grad(E)=35.969 E(BOND)=5348.586 E(ANGL)=3885.496 | | E(DIHE)=2488.942 E(IMPR)=315.061 E(VDW )=1211.096 E(ELEC)=-33611.670 | | E(HARM)=0.000 E(CDIH)=28.617 E(NCS )=0.000 E(NOE )=64.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.142 E(kin)=61.378 temperature=2.205 | | Etotal =65.815 grad(E)=0.136 E(BOND)=101.445 E(ANGL)=49.118 | | E(DIHE)=8.708 E(IMPR)=9.059 E(VDW )=61.882 E(ELEC)=90.936 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=7.122 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-7016.067 E(kin)=13875.699 temperature=498.399 | | Etotal =-20891.766 grad(E)=35.672 E(BOND)=5312.821 E(ANGL)=3870.988 | | E(DIHE)=2506.369 E(IMPR)=294.468 E(VDW )=1468.989 E(ELEC)=-34438.719 | | E(HARM)=0.000 E(CDIH)=26.239 E(NCS )=0.000 E(NOE )=67.078 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=1079.629 E(kin)=121.792 temperature=4.375 | | Etotal =1013.894 grad(E)=0.665 E(BOND)=145.219 E(ANGL)=135.352 | | E(DIHE)=24.962 E(IMPR)=24.933 E(VDW )=591.438 E(ELEC)=1356.076 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=8.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1163150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-6274.128 E(kin)=13824.510 temperature=496.560 | | Etotal =-20098.638 grad(E)=36.238 E(BOND)=5443.505 E(ANGL)=3962.778 | | E(DIHE)=2479.863 E(IMPR)=314.582 E(VDW )=1392.734 E(ELEC)=-33765.562 | | E(HARM)=0.000 E(CDIH)=15.214 E(NCS )=0.000 E(NOE )=58.250 | | 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)=-6305.195 E(kin)=13918.016 temperature=499.919 | | Etotal =-20223.211 grad(E)=35.974 E(BOND)=5338.956 E(ANGL)=3851.019 | | E(DIHE)=2485.527 E(IMPR)=305.084 E(VDW )=1308.874 E(ELEC)=-33605.560 | | E(HARM)=0.000 E(CDIH)=24.201 E(NCS )=0.000 E(NOE )=68.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.697 E(kin)=59.394 temperature=2.133 | | Etotal =61.799 grad(E)=0.183 E(BOND)=94.560 E(ANGL)=50.041 | | E(DIHE)=16.501 E(IMPR)=7.284 E(VDW )=46.785 E(ELEC)=85.671 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=8.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-6965.291 E(kin)=13878.722 temperature=498.508 | | Etotal =-20844.012 grad(E)=35.693 E(BOND)=5314.688 E(ANGL)=3869.562 | | E(DIHE)=2504.880 E(IMPR)=295.226 E(VDW )=1457.552 E(ELEC)=-34379.208 | | E(HARM)=0.000 E(CDIH)=26.094 E(NCS )=0.000 E(NOE )=67.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=1056.357 E(kin)=118.930 temperature=4.272 | | Etotal =992.206 grad(E)=0.648 E(BOND)=142.359 E(ANGL)=131.213 | | E(DIHE)=25.037 E(IMPR)=24.259 E(VDW )=571.550 E(ELEC)=1324.445 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=8.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1164973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-6512.504 E(kin)=13810.539 temperature=496.058 | | Etotal =-20323.043 grad(E)=35.925 E(BOND)=5413.098 E(ANGL)=3883.099 | | E(DIHE)=2448.419 E(IMPR)=313.548 E(VDW )=1332.159 E(ELEC)=-33786.776 | | E(HARM)=0.000 E(CDIH)=14.734 E(NCS )=0.000 E(NOE )=58.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6374.486 E(kin)=13948.379 temperature=501.010 | | Etotal =-20322.865 grad(E)=35.904 E(BOND)=5335.727 E(ANGL)=3860.453 | | E(DIHE)=2472.524 E(IMPR)=316.385 E(VDW )=1384.875 E(ELEC)=-33777.688 | | E(HARM)=0.000 E(CDIH)=25.035 E(NCS )=0.000 E(NOE )=59.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.637 E(kin)=65.532 temperature=2.354 | | Etotal =106.020 grad(E)=0.181 E(BOND)=109.541 E(ANGL)=42.235 | | E(DIHE)=18.050 E(IMPR)=7.041 E(VDW )=38.240 E(ELEC)=83.413 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=7.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-6925.904 E(kin)=13883.365 temperature=498.674 | | Etotal =-20809.269 grad(E)=35.708 E(BOND)=5316.091 E(ANGL)=3868.954 | | E(DIHE)=2502.723 E(IMPR)=296.637 E(VDW )=1452.707 E(ELEC)=-34339.106 | | E(HARM)=0.000 E(CDIH)=26.023 E(NCS )=0.000 E(NOE )=66.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=1031.366 E(kin)=117.429 temperature=4.218 | | Etotal =967.724 grad(E)=0.630 E(BOND)=140.508 E(ANGL)=127.253 | | E(DIHE)=25.921 E(IMPR)=24.092 E(VDW )=552.556 E(ELEC)=1288.483 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=8.435 | | 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 1166081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-6336.726 E(kin)=13942.814 temperature=500.810 | | Etotal =-20279.540 grad(E)=35.816 E(BOND)=5267.665 E(ANGL)=3840.939 | | E(DIHE)=2484.587 E(IMPR)=311.301 E(VDW )=1366.827 E(ELEC)=-33638.303 | | E(HARM)=0.000 E(CDIH)=23.040 E(NCS )=0.000 E(NOE )=64.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6339.406 E(kin)=13901.843 temperature=499.338 | | Etotal =-20241.249 grad(E)=35.945 E(BOND)=5350.306 E(ANGL)=3883.074 | | E(DIHE)=2481.905 E(IMPR)=303.466 E(VDW )=1378.334 E(ELEC)=-33730.399 | | E(HARM)=0.000 E(CDIH)=24.669 E(NCS )=0.000 E(NOE )=67.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.932 E(kin)=71.618 temperature=2.572 | | Etotal =59.024 grad(E)=0.126 E(BOND)=110.016 E(ANGL)=61.215 | | E(DIHE)=14.376 E(IMPR)=5.920 E(VDW )=34.998 E(ELEC)=83.881 | | E(HARM)=0.000 E(CDIH)=6.771 E(NCS )=0.000 E(NOE )=8.801 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-6889.248 E(kin)=13884.520 temperature=498.716 | | Etotal =-20773.768 grad(E)=35.722 E(BOND)=5318.229 E(ANGL)=3869.837 | | E(DIHE)=2501.422 E(IMPR)=297.064 E(VDW )=1448.058 E(ELEC)=-34301.062 | | E(HARM)=0.000 E(CDIH)=25.939 E(NCS )=0.000 E(NOE )=66.746 | | 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 800 steps ----------------------- | E(kin)+E(total)=1008.741 E(kin)=115.189 temperature=4.137 | | Etotal =947.144 grad(E)=0.613 E(BOND)=139.046 E(ANGL)=124.206 | | E(DIHE)=25.850 E(IMPR)=23.432 E(VDW )=535.384 E(ELEC)=1256.414 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=8.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1166848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-6487.298 E(kin)=13813.958 temperature=496.181 | | Etotal =-20301.256 grad(E)=36.061 E(BOND)=5370.681 E(ANGL)=3836.149 | | E(DIHE)=2460.314 E(IMPR)=295.873 E(VDW )=1209.641 E(ELEC)=-33565.753 | | E(HARM)=0.000 E(CDIH)=30.484 E(NCS )=0.000 E(NOE )=61.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6397.441 E(kin)=13936.611 temperature=500.587 | | Etotal =-20334.052 grad(E)=35.906 E(BOND)=5331.538 E(ANGL)=3888.544 | | E(DIHE)=2471.722 E(IMPR)=310.810 E(VDW )=1231.980 E(ELEC)=-33659.301 | | E(HARM)=0.000 E(CDIH)=26.646 E(NCS )=0.000 E(NOE )=64.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.966 E(kin)=76.418 temperature=2.745 | | Etotal =106.203 grad(E)=0.203 E(BOND)=102.339 E(ANGL)=49.739 | | E(DIHE)=8.521 E(IMPR)=10.258 E(VDW )=77.473 E(ELEC)=76.293 | | E(HARM)=0.000 E(CDIH)=6.980 E(NCS )=0.000 E(NOE )=8.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-6860.318 E(kin)=13887.584 temperature=498.826 | | Etotal =-20747.902 grad(E)=35.733 E(BOND)=5319.012 E(ANGL)=3870.937 | | E(DIHE)=2499.675 E(IMPR)=297.872 E(VDW )=1435.348 E(ELEC)=-34263.311 | | E(HARM)=0.000 E(CDIH)=25.980 E(NCS )=0.000 E(NOE )=66.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=985.622 E(kin)=113.937 temperature=4.092 | | Etotal =925.030 grad(E)=0.598 E(BOND)=137.194 E(ANGL)=121.179 | | E(DIHE)=26.116 E(IMPR)=23.096 E(VDW )=522.220 E(ELEC)=1228.358 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=8.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1166644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-6437.701 E(kin)=13943.460 temperature=500.833 | | Etotal =-20381.161 grad(E)=35.638 E(BOND)=5213.057 E(ANGL)=3822.178 | | E(DIHE)=2476.628 E(IMPR)=272.281 E(VDW )=1198.856 E(ELEC)=-33456.185 | | E(HARM)=0.000 E(CDIH)=24.831 E(NCS )=0.000 E(NOE )=67.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6359.354 E(kin)=13917.074 temperature=499.885 | | Etotal =-20276.428 grad(E)=35.878 E(BOND)=5318.928 E(ANGL)=3872.039 | | E(DIHE)=2477.982 E(IMPR)=285.299 E(VDW )=1200.065 E(ELEC)=-33521.957 | | E(HARM)=0.000 E(CDIH)=25.470 E(NCS )=0.000 E(NOE )=65.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.414 E(kin)=87.676 temperature=3.149 | | Etotal =102.181 grad(E)=0.284 E(BOND)=88.749 E(ANGL)=49.033 | | E(DIHE)=8.660 E(IMPR)=8.307 E(VDW )=31.378 E(ELEC)=65.624 | | E(HARM)=0.000 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=9.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-6832.487 E(kin)=13889.223 temperature=498.885 | | Etotal =-20721.709 grad(E)=35.741 E(BOND)=5319.007 E(ANGL)=3870.999 | | E(DIHE)=2498.470 E(IMPR)=297.174 E(VDW )=1422.277 E(ELEC)=-34222.125 | | E(HARM)=0.000 E(CDIH)=25.952 E(NCS )=0.000 E(NOE )=66.538 | | 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 900 steps ----------------------- | E(kin)+E(total)=964.824 E(kin)=112.841 temperature=4.053 | | Etotal =905.752 grad(E)=0.586 E(BOND)=134.960 E(ANGL)=118.331 | | E(DIHE)=25.942 E(IMPR)=22.714 E(VDW )=510.413 E(ELEC)=1205.867 | | E(HARM)=0.000 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=8.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1166895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-6279.369 E(kin)=13849.278 temperature=497.450 | | Etotal =-20128.647 grad(E)=35.711 E(BOND)=5289.296 E(ANGL)=3861.327 | | E(DIHE)=2476.378 E(IMPR)=309.187 E(VDW )=1206.177 E(ELEC)=-33365.918 | | E(HARM)=0.000 E(CDIH)=24.002 E(NCS )=0.000 E(NOE )=70.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6345.335 E(kin)=13896.324 temperature=499.140 | | Etotal =-20241.659 grad(E)=35.896 E(BOND)=5326.691 E(ANGL)=3856.060 | | E(DIHE)=2474.370 E(IMPR)=288.613 E(VDW )=1178.366 E(ELEC)=-33459.567 | | E(HARM)=0.000 E(CDIH)=28.117 E(NCS )=0.000 E(NOE )=65.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.206 E(kin)=86.920 temperature=3.122 | | Etotal =95.350 grad(E)=0.326 E(BOND)=84.266 E(ANGL)=59.625 | | E(DIHE)=10.917 E(IMPR)=9.625 E(VDW )=21.933 E(ELEC)=67.163 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=4.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-6806.847 E(kin)=13889.597 temperature=498.898 | | Etotal =-20696.444 grad(E)=35.749 E(BOND)=5319.412 E(ANGL)=3870.212 | | E(DIHE)=2497.201 E(IMPR)=296.723 E(VDW )=1409.439 E(ELEC)=-34181.990 | | E(HARM)=0.000 E(CDIH)=26.066 E(NCS )=0.000 E(NOE )=66.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=945.420 E(kin)=111.638 temperature=4.010 | | Etotal =888.356 grad(E)=0.577 E(BOND)=132.786 E(ANGL)=116.033 | | E(DIHE)=25.938 E(IMPR)=22.300 E(VDW )=499.802 E(ELEC)=1186.092 | | E(HARM)=0.000 E(CDIH)=6.073 E(NCS )=0.000 E(NOE )=8.393 | | 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 1167634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-6256.444 E(kin)=13963.046 temperature=501.536 | | Etotal =-20219.490 grad(E)=35.809 E(BOND)=5201.594 E(ANGL)=3997.708 | | E(DIHE)=2481.794 E(IMPR)=315.713 E(VDW )=1316.345 E(ELEC)=-33624.887 | | E(HARM)=0.000 E(CDIH)=30.974 E(NCS )=0.000 E(NOE )=61.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6226.729 E(kin)=13922.505 temperature=500.080 | | Etotal =-20149.234 grad(E)=35.903 E(BOND)=5324.453 E(ANGL)=3911.014 | | E(DIHE)=2479.976 E(IMPR)=313.238 E(VDW )=1340.178 E(ELEC)=-33613.368 | | E(HARM)=0.000 E(CDIH)=25.960 E(NCS )=0.000 E(NOE )=69.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.049 E(kin)=62.888 temperature=2.259 | | Etotal =65.629 grad(E)=0.164 E(BOND)=88.125 E(ANGL)=46.751 | | E(DIHE)=11.903 E(IMPR)=13.202 E(VDW )=46.171 E(ELEC)=110.953 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=7.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-6777.841 E(kin)=13891.242 temperature=498.957 | | Etotal =-20669.083 grad(E)=35.757 E(BOND)=5319.664 E(ANGL)=3872.252 | | E(DIHE)=2496.340 E(IMPR)=297.549 E(VDW )=1405.976 E(ELEC)=-34153.559 | | E(HARM)=0.000 E(CDIH)=26.060 E(NCS )=0.000 E(NOE )=66.635 | | 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 1000 steps ----------------------- | E(kin)+E(total)=930.139 E(kin)=109.951 temperature=3.949 | | Etotal =874.161 grad(E)=0.564 E(BOND)=130.920 E(ANGL)=113.924 | | E(DIHE)=25.697 E(IMPR)=22.228 E(VDW )=487.490 E(ELEC)=1162.947 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=8.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1167877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-6309.928 E(kin)=13899.261 temperature=499.245 | | Etotal =-20209.189 grad(E)=36.049 E(BOND)=5287.049 E(ANGL)=3897.683 | | E(DIHE)=2501.178 E(IMPR)=322.694 E(VDW )=1167.260 E(ELEC)=-33489.014 | | E(HARM)=0.000 E(CDIH)=33.257 E(NCS )=0.000 E(NOE )=70.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6344.259 E(kin)=13927.706 temperature=500.267 | | Etotal =-20271.965 grad(E)=35.752 E(BOND)=5282.838 E(ANGL)=3916.284 | | E(DIHE)=2497.106 E(IMPR)=316.145 E(VDW )=1208.398 E(ELEC)=-33578.254 | | E(HARM)=0.000 E(CDIH)=25.172 E(NCS )=0.000 E(NOE )=60.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.391 E(kin)=67.617 temperature=2.429 | | Etotal =69.210 grad(E)=0.244 E(BOND)=80.650 E(ANGL)=49.524 | | E(DIHE)=12.299 E(IMPR)=4.354 E(VDW )=35.870 E(ELEC)=78.576 | | E(HARM)=0.000 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=6.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-6757.194 E(kin)=13892.978 temperature=499.020 | | Etotal =-20650.173 grad(E)=35.757 E(BOND)=5317.910 E(ANGL)=3874.349 | | E(DIHE)=2496.376 E(IMPR)=298.434 E(VDW )=1396.568 E(ELEC)=-34126.164 | | E(HARM)=0.000 E(CDIH)=26.018 E(NCS )=0.000 E(NOE )=66.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=912.439 E(kin)=108.589 temperature=3.900 | | Etotal =857.408 grad(E)=0.553 E(BOND)=129.210 E(ANGL)=112.096 | | E(DIHE)=25.222 E(IMPR)=22.072 E(VDW )=477.662 E(ELEC)=1141.643 | | E(HARM)=0.000 E(CDIH)=6.003 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 | ------------------------------------------------------------------------------- NBONDS: found 1167370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-6268.803 E(kin)=13965.889 temperature=501.638 | | Etotal =-20234.692 grad(E)=35.500 E(BOND)=5155.226 E(ANGL)=3921.345 | | E(DIHE)=2472.012 E(IMPR)=302.612 E(VDW )=1285.419 E(ELEC)=-33473.783 | | E(HARM)=0.000 E(CDIH)=32.069 E(NCS )=0.000 E(NOE )=70.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6327.858 E(kin)=13914.688 temperature=499.799 | | Etotal =-20242.546 grad(E)=35.721 E(BOND)=5278.829 E(ANGL)=3873.179 | | E(DIHE)=2486.543 E(IMPR)=321.708 E(VDW )=1218.008 E(ELEC)=-33516.671 | | E(HARM)=0.000 E(CDIH)=31.230 E(NCS )=0.000 E(NOE )=64.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.608 E(kin)=60.608 temperature=2.177 | | Etotal =65.311 grad(E)=0.187 E(BOND)=78.279 E(ANGL)=35.803 | | E(DIHE)=14.066 E(IMPR)=8.800 E(VDW )=45.602 E(ELEC)=50.911 | | E(HARM)=0.000 E(CDIH)=8.742 E(NCS )=0.000 E(NOE )=6.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-6737.679 E(kin)=13893.965 temperature=499.055 | | Etotal =-20631.644 grad(E)=35.755 E(BOND)=5316.134 E(ANGL)=3874.296 | | E(DIHE)=2495.929 E(IMPR)=299.492 E(VDW )=1388.451 E(ELEC)=-34098.460 | | E(HARM)=0.000 E(CDIH)=26.255 E(NCS )=0.000 E(NOE )=66.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=895.949 E(kin)=106.972 temperature=3.842 | | Etotal =842.102 grad(E)=0.542 E(BOND)=127.597 E(ANGL)=109.784 | | E(DIHE)=24.908 E(IMPR)=22.182 E(VDW )=468.261 E(ELEC)=1122.649 | | E(HARM)=0.000 E(CDIH)=6.249 E(NCS )=0.000 E(NOE )=8.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1167138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-6405.756 E(kin)=13859.877 temperature=497.831 | | Etotal =-20265.633 grad(E)=35.462 E(BOND)=5223.884 E(ANGL)=3853.525 | | E(DIHE)=2482.845 E(IMPR)=310.333 E(VDW )=1396.926 E(ELEC)=-33620.860 | | E(HARM)=0.000 E(CDIH)=24.620 E(NCS )=0.000 E(NOE )=63.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6339.434 E(kin)=13933.870 temperature=500.488 | | Etotal =-20273.304 grad(E)=35.713 E(BOND)=5273.326 E(ANGL)=3886.850 | | E(DIHE)=2474.009 E(IMPR)=314.413 E(VDW )=1296.405 E(ELEC)=-33611.902 | | E(HARM)=0.000 E(CDIH)=28.913 E(NCS )=0.000 E(NOE )=64.684 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.661 E(kin)=67.739 temperature=2.433 | | Etotal =91.197 grad(E)=0.175 E(BOND)=82.652 E(ANGL)=60.373 | | E(DIHE)=9.666 E(IMPR)=7.101 E(VDW )=30.632 E(ELEC)=57.846 | | E(HARM)=0.000 E(CDIH)=7.275 E(NCS )=0.000 E(NOE )=5.607 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-6720.364 E(kin)=13895.700 temperature=499.117 | | Etotal =-20616.064 grad(E)=35.753 E(BOND)=5314.272 E(ANGL)=3874.842 | | E(DIHE)=2494.976 E(IMPR)=300.141 E(VDW )=1384.449 E(ELEC)=-34077.305 | | E(HARM)=0.000 E(CDIH)=26.371 E(NCS )=0.000 E(NOE )=66.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=880.130 E(kin)=105.883 temperature=3.803 | | Etotal =827.046 grad(E)=0.531 E(BOND)=126.279 E(ANGL)=108.137 | | E(DIHE)=24.849 E(IMPR)=21.957 E(VDW )=458.397 E(ELEC)=1102.513 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=8.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1167199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-6162.775 E(kin)=13933.125 temperature=500.462 | | Etotal =-20095.900 grad(E)=35.628 E(BOND)=5311.813 E(ANGL)=3785.560 | | E(DIHE)=2505.250 E(IMPR)=310.938 E(VDW )=1109.359 E(ELEC)=-33199.663 | | E(HARM)=0.000 E(CDIH)=18.430 E(NCS )=0.000 E(NOE )=62.413 | | 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)=-6287.150 E(kin)=13893.186 temperature=499.027 | | Etotal =-20180.336 grad(E)=35.735 E(BOND)=5292.110 E(ANGL)=3859.048 | | E(DIHE)=2503.864 E(IMPR)=310.460 E(VDW )=1171.085 E(ELEC)=-33407.183 | | E(HARM)=0.000 E(CDIH)=24.651 E(NCS )=0.000 E(NOE )=65.630 | | 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)=45.151 E(kin)=66.192 temperature=2.378 | | Etotal =80.892 grad(E)=0.186 E(BOND)=62.130 E(ANGL)=56.841 | | E(DIHE)=14.830 E(IMPR)=8.463 E(VDW )=97.646 E(ELEC)=153.205 | | E(HARM)=0.000 E(CDIH)=7.377 E(NCS )=0.000 E(NOE )=6.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-6702.314 E(kin)=13895.595 temperature=499.114 | | Etotal =-20597.909 grad(E)=35.753 E(BOND)=5313.349 E(ANGL)=3874.184 | | E(DIHE)=2495.347 E(IMPR)=300.571 E(VDW )=1375.559 E(ELEC)=-34049.383 | | E(HARM)=0.000 E(CDIH)=26.299 E(NCS )=0.000 E(NOE )=66.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=865.986 E(kin)=104.531 temperature=3.755 | | Etotal =814.469 grad(E)=0.522 E(BOND)=124.348 E(ANGL)=106.541 | | E(DIHE)=24.578 E(IMPR)=21.662 E(VDW )=451.207 E(ELEC)=1088.024 | | E(HARM)=0.000 E(CDIH)=6.377 E(NCS )=0.000 E(NOE )=8.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1167509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-6023.552 E(kin)=14004.069 temperature=503.010 | | Etotal =-20027.622 grad(E)=35.842 E(BOND)=5316.388 E(ANGL)=3748.880 | | E(DIHE)=2516.703 E(IMPR)=320.524 E(VDW )=1190.051 E(ELEC)=-33213.252 | | E(HARM)=0.000 E(CDIH)=32.945 E(NCS )=0.000 E(NOE )=60.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6126.564 E(kin)=13904.829 temperature=499.445 | | Etotal =-20031.393 grad(E)=35.894 E(BOND)=5298.216 E(ANGL)=3891.614 | | E(DIHE)=2504.379 E(IMPR)=304.138 E(VDW )=1172.184 E(ELEC)=-33289.948 | | E(HARM)=0.000 E(CDIH)=26.341 E(NCS )=0.000 E(NOE )=61.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.466 E(kin)=84.184 temperature=3.024 | | Etotal =102.153 grad(E)=0.320 E(BOND)=69.485 E(ANGL)=62.257 | | E(DIHE)=8.239 E(IMPR)=9.361 E(VDW )=36.798 E(ELEC)=61.670 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=4.204 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-6679.284 E(kin)=13895.965 temperature=499.127 | | Etotal =-20575.248 grad(E)=35.758 E(BOND)=5312.744 E(ANGL)=3874.881 | | E(DIHE)=2495.708 E(IMPR)=300.714 E(VDW )=1367.424 E(ELEC)=-34019.006 | | E(HARM)=0.000 E(CDIH)=26.301 E(NCS )=0.000 E(NOE )=65.986 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=856.020 E(kin)=103.810 temperature=3.729 | | Etotal =805.957 grad(E)=0.516 E(BOND)=122.662 E(ANGL)=105.184 | | E(DIHE)=24.202 E(IMPR)=21.318 E(VDW )=443.944 E(ELEC)=1076.450 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=8.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1167713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-6029.769 E(kin)=14073.570 temperature=505.506 | | Etotal =-20103.339 grad(E)=35.658 E(BOND)=5263.880 E(ANGL)=3957.834 | | E(DIHE)=2470.416 E(IMPR)=334.870 E(VDW )=1004.985 E(ELEC)=-33205.719 | | E(HARM)=0.000 E(CDIH)=23.138 E(NCS )=0.000 E(NOE )=47.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5949.232 E(kin)=13924.072 temperature=500.136 | | Etotal =-19873.304 grad(E)=36.009 E(BOND)=5336.017 E(ANGL)=3918.542 | | E(DIHE)=2488.506 E(IMPR)=328.796 E(VDW )=1108.961 E(ELEC)=-33143.500 | | E(HARM)=0.000 E(CDIH)=26.117 E(NCS )=0.000 E(NOE )=63.256 | | 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)=47.459 E(kin)=97.803 temperature=3.513 | | Etotal =108.936 grad(E)=0.361 E(BOND)=96.908 E(ANGL)=74.787 | | E(DIHE)=10.320 E(IMPR)=9.587 E(VDW )=44.285 E(ELEC)=72.524 | | E(HARM)=0.000 E(CDIH)=6.312 E(NCS )=0.000 E(NOE )=8.638 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-6651.205 E(kin)=13897.046 temperature=499.166 | | Etotal =-20548.250 grad(E)=35.768 E(BOND)=5313.639 E(ANGL)=3876.560 | | E(DIHE)=2495.431 E(IMPR)=301.794 E(VDW )=1357.483 E(ELEC)=-33985.332 | | E(HARM)=0.000 E(CDIH)=26.294 E(NCS )=0.000 E(NOE )=65.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=851.107 E(kin)=103.726 temperature=3.726 | | Etotal =802.036 grad(E)=0.513 E(BOND)=121.854 E(ANGL)=104.516 | | E(DIHE)=23.859 E(IMPR)=21.672 E(VDW )=438.238 E(ELEC)=1068.984 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=8.141 | | 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 1168433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-6102.870 E(kin)=13746.242 temperature=493.749 | | Etotal =-19849.112 grad(E)=36.404 E(BOND)=5457.028 E(ANGL)=3912.431 | | E(DIHE)=2485.774 E(IMPR)=302.526 E(VDW )=1257.167 E(ELEC)=-33368.513 | | E(HARM)=0.000 E(CDIH)=22.412 E(NCS )=0.000 E(NOE )=82.064 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6112.070 E(kin)=13924.262 temperature=500.143 | | Etotal =-20036.332 grad(E)=35.900 E(BOND)=5312.729 E(ANGL)=3902.050 | | E(DIHE)=2489.627 E(IMPR)=311.810 E(VDW )=1094.134 E(ELEC)=-33236.808 | | E(HARM)=0.000 E(CDIH)=24.484 E(NCS )=0.000 E(NOE )=65.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.808 E(kin)=112.353 temperature=4.036 | | Etotal =122.971 grad(E)=0.556 E(BOND)=93.288 E(ANGL)=80.811 | | E(DIHE)=12.155 E(IMPR)=6.872 E(VDW )=87.646 E(ELEC)=90.725 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=6.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-6631.237 E(kin)=13898.054 temperature=499.202 | | Etotal =-20529.290 grad(E)=35.773 E(BOND)=5313.605 E(ANGL)=3877.504 | | E(DIHE)=2495.216 E(IMPR)=302.165 E(VDW )=1347.730 E(ELEC)=-33957.609 | | E(HARM)=0.000 E(CDIH)=26.227 E(NCS )=0.000 E(NOE )=65.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=841.407 E(kin)=104.185 temperature=3.742 | | Etotal =793.312 grad(E)=0.515 E(BOND)=120.917 E(ANGL)=103.847 | | E(DIHE)=23.555 E(IMPR)=21.392 E(VDW )=433.241 E(ELEC)=1058.627 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=8.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1169918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-6125.965 E(kin)=13870.258 temperature=498.204 | | Etotal =-19996.223 grad(E)=36.376 E(BOND)=5391.674 E(ANGL)=3820.876 | | E(DIHE)=2484.527 E(IMPR)=303.571 E(VDW )=1093.834 E(ELEC)=-33176.219 | | E(HARM)=0.000 E(CDIH)=28.499 E(NCS )=0.000 E(NOE )=57.015 | | 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)=-6110.544 E(kin)=13928.767 temperature=500.305 | | Etotal =-20039.311 grad(E)=35.860 E(BOND)=5291.671 E(ANGL)=3863.100 | | E(DIHE)=2479.829 E(IMPR)=311.954 E(VDW )=1135.895 E(ELEC)=-33216.394 | | E(HARM)=0.000 E(CDIH)=24.042 E(NCS )=0.000 E(NOE )=70.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.483 E(kin)=91.127 temperature=3.273 | | Etotal =102.558 grad(E)=0.463 E(BOND)=79.405 E(ANGL)=93.578 | | E(DIHE)=9.556 E(IMPR)=10.805 E(VDW )=98.555 E(ELEC)=93.497 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=9.233 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-6612.641 E(kin)=13899.151 temperature=499.241 | | Etotal =-20511.791 grad(E)=35.776 E(BOND)=5312.822 E(ANGL)=3876.990 | | E(DIHE)=2494.666 E(IMPR)=302.514 E(VDW )=1340.164 E(ELEC)=-33931.137 | | E(HARM)=0.000 E(CDIH)=26.149 E(NCS )=0.000 E(NOE )=66.041 | | 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 1400 steps ----------------------- | E(kin)+E(total)=831.902 E(kin)=103.904 temperature=3.732 | | Etotal =784.545 grad(E)=0.514 E(BOND)=119.751 E(ANGL)=103.532 | | E(DIHE)=23.376 E(IMPR)=21.184 E(VDW )=427.652 E(ELEC)=1048.761 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=8.180 | | 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 1171157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-6071.570 E(kin)=13742.904 temperature=493.629 | | Etotal =-19814.474 grad(E)=36.398 E(BOND)=5455.088 E(ANGL)=3890.161 | | E(DIHE)=2485.864 E(IMPR)=323.421 E(VDW )=1258.932 E(ELEC)=-33320.823 | | E(HARM)=0.000 E(CDIH)=18.124 E(NCS )=0.000 E(NOE )=74.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6105.335 E(kin)=13910.408 temperature=499.646 | | Etotal =-20015.743 grad(E)=35.860 E(BOND)=5289.012 E(ANGL)=3879.765 | | E(DIHE)=2467.317 E(IMPR)=305.712 E(VDW )=1193.525 E(ELEC)=-33242.859 | | E(HARM)=0.000 E(CDIH)=25.555 E(NCS )=0.000 E(NOE )=66.230 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.583 E(kin)=96.476 temperature=3.465 | | Etotal =105.875 grad(E)=0.425 E(BOND)=81.628 E(ANGL)=88.922 | | E(DIHE)=6.902 E(IMPR)=9.801 E(VDW )=33.277 E(ELEC)=76.546 | | E(HARM)=0.000 E(CDIH)=7.819 E(NCS )=0.000 E(NOE )=7.010 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-6595.147 E(kin)=13899.539 temperature=499.255 | | Etotal =-20494.686 grad(E)=35.779 E(BOND)=5312.001 E(ANGL)=3877.085 | | E(DIHE)=2493.723 E(IMPR)=302.625 E(VDW )=1335.108 E(ELEC)=-33907.404 | | E(HARM)=0.000 E(CDIH)=26.128 E(NCS )=0.000 E(NOE )=66.048 | | 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 1450 steps ----------------------- | E(kin)+E(total)=822.692 E(kin)=103.677 temperature=3.724 | | Etotal =776.444 grad(E)=0.511 E(BOND)=118.720 E(ANGL)=103.064 | | E(DIHE)=23.540 E(IMPR)=20.903 E(VDW )=421.110 E(ELEC)=1038.242 | | E(HARM)=0.000 E(CDIH)=6.329 E(NCS )=0.000 E(NOE )=8.143 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1172885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-6201.364 E(kin)=13862.954 temperature=497.941 | | Etotal =-20064.318 grad(E)=35.720 E(BOND)=5356.157 E(ANGL)=3870.812 | | E(DIHE)=2469.634 E(IMPR)=308.487 E(VDW )=1157.703 E(ELEC)=-33317.539 | | E(HARM)=0.000 E(CDIH)=20.518 E(NCS )=0.000 E(NOE )=69.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6130.670 E(kin)=13936.443 temperature=500.581 | | Etotal =-20067.113 grad(E)=35.812 E(BOND)=5271.987 E(ANGL)=3869.044 | | E(DIHE)=2462.438 E(IMPR)=316.279 E(VDW )=1178.411 E(ELEC)=-33251.496 | | E(HARM)=0.000 E(CDIH)=21.566 E(NCS )=0.000 E(NOE )=64.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.354 E(kin)=84.107 temperature=3.021 | | Etotal =108.469 grad(E)=0.386 E(BOND)=71.977 E(ANGL)=78.184 | | E(DIHE)=12.512 E(IMPR)=5.911 E(VDW )=74.758 E(ELEC)=38.511 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=9.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-6579.665 E(kin)=13900.769 temperature=499.299 | | Etotal =-20480.434 grad(E)=35.780 E(BOND)=5310.667 E(ANGL)=3876.817 | | E(DIHE)=2492.680 E(IMPR)=303.080 E(VDW )=1329.884 E(ELEC)=-33885.540 | | E(HARM)=0.000 E(CDIH)=25.976 E(NCS )=0.000 E(NOE )=66.001 | | 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 1500 steps ----------------------- | E(kin)+E(total)=813.246 E(kin)=103.297 temperature=3.710 | | Etotal =767.498 grad(E)=0.507 E(BOND)=117.682 E(ANGL)=102.342 | | E(DIHE)=23.925 E(IMPR)=20.725 E(VDW )=415.211 E(ELEC)=1027.583 | | E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=8.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1174741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-6231.101 E(kin)=13818.826 temperature=496.356 | | Etotal =-20049.927 grad(E)=35.989 E(BOND)=5361.372 E(ANGL)=3810.326 | | E(DIHE)=2450.366 E(IMPR)=332.198 E(VDW )=1243.129 E(ELEC)=-33350.748 | | E(HARM)=0.000 E(CDIH)=32.747 E(NCS )=0.000 E(NOE )=70.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6181.047 E(kin)=13924.340 temperature=500.146 | | Etotal =-20105.387 grad(E)=35.766 E(BOND)=5258.440 E(ANGL)=3863.171 | | E(DIHE)=2456.541 E(IMPR)=320.851 E(VDW )=1203.696 E(ELEC)=-33299.371 | | E(HARM)=0.000 E(CDIH)=24.016 E(NCS )=0.000 E(NOE )=67.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.169 E(kin)=70.080 temperature=2.517 | | Etotal =79.551 grad(E)=0.188 E(BOND)=68.243 E(ANGL)=42.584 | | E(DIHE)=9.085 E(IMPR)=7.266 E(VDW )=27.409 E(ELEC)=44.492 | | E(HARM)=0.000 E(CDIH)=6.102 E(NCS )=0.000 E(NOE )=4.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-6566.806 E(kin)=13901.529 temperature=499.327 | | Etotal =-20468.335 grad(E)=35.780 E(BOND)=5308.982 E(ANGL)=3876.377 | | E(DIHE)=2491.515 E(IMPR)=303.653 E(VDW )=1325.814 E(ELEC)=-33866.631 | | E(HARM)=0.000 E(CDIH)=25.913 E(NCS )=0.000 E(NOE )=66.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=803.157 E(kin)=102.478 temperature=3.681 | | Etotal =758.054 grad(E)=0.500 E(BOND)=116.780 E(ANGL)=100.997 | | E(DIHE)=24.441 E(IMPR)=20.670 E(VDW )=409.097 E(ELEC)=1016.196 | | E(HARM)=0.000 E(CDIH)=6.336 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 1176015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-6129.129 E(kin)=13946.626 temperature=500.947 | | Etotal =-20075.755 grad(E)=35.885 E(BOND)=5238.627 E(ANGL)=3801.259 | | E(DIHE)=2486.768 E(IMPR)=306.573 E(VDW )=1165.035 E(ELEC)=-33167.323 | | E(HARM)=0.000 E(CDIH)=27.242 E(NCS )=0.000 E(NOE )=66.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6187.173 E(kin)=13910.042 temperature=499.633 | | Etotal =-20097.214 grad(E)=35.757 E(BOND)=5252.339 E(ANGL)=3824.108 | | E(DIHE)=2457.496 E(IMPR)=310.602 E(VDW )=1218.148 E(ELEC)=-33253.340 | | E(HARM)=0.000 E(CDIH)=25.731 E(NCS )=0.000 E(NOE )=67.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.786 E(kin)=54.081 temperature=1.943 | | Etotal =70.393 grad(E)=0.123 E(BOND)=55.837 E(ANGL)=47.317 | | E(DIHE)=16.799 E(IMPR)=6.520 E(VDW )=37.421 E(ELEC)=85.039 | | E(HARM)=0.000 E(CDIH)=7.187 E(NCS )=0.000 E(NOE )=5.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-6554.942 E(kin)=13901.795 temperature=499.336 | | Etotal =-20456.738 grad(E)=35.779 E(BOND)=5307.212 E(ANGL)=3874.744 | | E(DIHE)=2490.452 E(IMPR)=303.870 E(VDW )=1322.449 E(ELEC)=-33847.466 | | E(HARM)=0.000 E(CDIH)=25.907 E(NCS )=0.000 E(NOE )=66.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=793.311 E(kin)=101.327 temperature=3.640 | | Etotal =749.008 grad(E)=0.493 E(BOND)=115.784 E(ANGL)=100.171 | | E(DIHE)=24.951 E(IMPR)=20.413 E(VDW )=403.144 E(ELEC)=1005.980 | | E(HARM)=0.000 E(CDIH)=6.364 E(NCS )=0.000 E(NOE )=8.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1176850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-6144.277 E(kin)=13839.470 temperature=497.098 | | Etotal =-19983.747 grad(E)=35.770 E(BOND)=5265.151 E(ANGL)=3813.797 | | E(DIHE)=2490.461 E(IMPR)=342.904 E(VDW )=1142.585 E(ELEC)=-33131.741 | | E(HARM)=0.000 E(CDIH)=23.945 E(NCS )=0.000 E(NOE )=69.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6146.725 E(kin)=13919.342 temperature=499.967 | | Etotal =-20066.067 grad(E)=35.778 E(BOND)=5251.878 E(ANGL)=3809.390 | | E(DIHE)=2485.632 E(IMPR)=320.016 E(VDW )=1171.343 E(ELEC)=-33198.724 | | E(HARM)=0.000 E(CDIH)=22.923 E(NCS )=0.000 E(NOE )=71.475 | | 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)=16.568 E(kin)=44.665 temperature=1.604 | | Etotal =44.401 grad(E)=0.110 E(BOND)=50.779 E(ANGL)=38.138 | | E(DIHE)=11.823 E(IMPR)=8.966 E(VDW )=35.280 E(ELEC)=39.388 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=6.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-6542.572 E(kin)=13902.327 temperature=499.355 | | Etotal =-20444.899 grad(E)=35.779 E(BOND)=5305.535 E(ANGL)=3872.763 | | E(DIHE)=2490.306 E(IMPR)=304.359 E(VDW )=1317.870 E(ELEC)=-33827.807 | | E(HARM)=0.000 E(CDIH)=25.817 E(NCS )=0.000 E(NOE )=66.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=784.332 E(kin)=100.128 temperature=3.596 | | Etotal =740.646 grad(E)=0.486 E(BOND)=114.751 E(ANGL)=99.498 | | E(DIHE)=24.670 E(IMPR)=20.351 E(VDW )=397.880 E(ELEC)=996.867 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=8.045 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1177860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-6289.845 E(kin)=14012.508 temperature=503.313 | | Etotal =-20302.353 grad(E)=35.566 E(BOND)=5152.079 E(ANGL)=3798.049 | | E(DIHE)=2465.864 E(IMPR)=332.623 E(VDW )=959.478 E(ELEC)=-33094.897 | | E(HARM)=0.000 E(CDIH)=15.051 E(NCS )=0.000 E(NOE )=69.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6197.858 E(kin)=13941.378 temperature=500.758 | | Etotal =-20139.236 grad(E)=35.731 E(BOND)=5229.401 E(ANGL)=3816.672 | | E(DIHE)=2460.528 E(IMPR)=328.602 E(VDW )=1071.579 E(ELEC)=-33137.662 | | E(HARM)=0.000 E(CDIH)=22.405 E(NCS )=0.000 E(NOE )=69.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.726 E(kin)=61.148 temperature=2.196 | | Etotal =105.733 grad(E)=0.158 E(BOND)=52.201 E(ANGL)=33.896 | | E(DIHE)=19.334 E(IMPR)=9.327 E(VDW )=62.595 E(ELEC)=31.356 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=9.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-6532.434 E(kin)=13903.476 temperature=499.397 | | Etotal =-20435.909 grad(E)=35.777 E(BOND)=5303.296 E(ANGL)=3871.114 | | E(DIHE)=2489.430 E(IMPR)=305.073 E(VDW )=1310.626 E(ELEC)=-33807.509 | | E(HARM)=0.000 E(CDIH)=25.716 E(NCS )=0.000 E(NOE )=66.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=775.046 E(kin)=99.420 temperature=3.571 | | Etotal =731.723 grad(E)=0.479 E(BOND)=114.132 E(ANGL)=98.652 | | E(DIHE)=25.041 E(IMPR)=20.526 E(VDW )=394.334 E(ELEC)=989.010 | | E(HARM)=0.000 E(CDIH)=6.335 E(NCS )=0.000 E(NOE )=8.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-6138.121 E(kin)=13938.497 temperature=500.655 | | Etotal =-20076.618 grad(E)=35.597 E(BOND)=5278.398 E(ANGL)=3832.219 | | E(DIHE)=2461.072 E(IMPR)=324.534 E(VDW )=1087.279 E(ELEC)=-33144.927 | | E(HARM)=0.000 E(CDIH)=22.806 E(NCS )=0.000 E(NOE )=62.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6224.146 E(kin)=13900.391 temperature=499.286 | | Etotal =-20124.536 grad(E)=35.688 E(BOND)=5219.780 E(ANGL)=3784.052 | | E(DIHE)=2463.032 E(IMPR)=327.018 E(VDW )=1085.026 E(ELEC)=-33099.502 | | E(HARM)=0.000 E(CDIH)=25.199 E(NCS )=0.000 E(NOE )=70.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.554 E(kin)=61.533 temperature=2.210 | | Etotal =86.637 grad(E)=0.168 E(BOND)=53.396 E(ANGL)=49.341 | | E(DIHE)=7.956 E(IMPR)=8.964 E(VDW )=35.309 E(ELEC)=50.136 | | E(HARM)=0.000 E(CDIH)=6.457 E(NCS )=0.000 E(NOE )=10.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-6523.625 E(kin)=13903.387 temperature=499.393 | | Etotal =-20427.013 grad(E)=35.775 E(BOND)=5300.910 E(ANGL)=3868.626 | | E(DIHE)=2488.676 E(IMPR)=305.700 E(VDW )=1304.181 E(ELEC)=-33787.280 | | E(HARM)=0.000 E(CDIH)=25.702 E(NCS )=0.000 E(NOE )=66.474 | | 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 1750 steps ----------------------- | E(kin)+E(total)=765.697 E(kin)=98.541 temperature=3.539 | | Etotal =723.206 grad(E)=0.474 E(BOND)=113.706 E(ANGL)=98.662 | | E(DIHE)=25.105 E(IMPR)=20.614 E(VDW )=390.518 E(ELEC)=981.926 | | E(HARM)=0.000 E(CDIH)=6.339 E(NCS )=0.000 E(NOE )=8.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1181226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-6155.391 E(kin)=13933.000 temperature=500.457 | | Etotal =-20088.392 grad(E)=35.639 E(BOND)=5221.331 E(ANGL)=3864.429 | | E(DIHE)=2463.684 E(IMPR)=351.279 E(VDW )=1132.141 E(ELEC)=-33211.149 | | E(HARM)=0.000 E(CDIH)=25.717 E(NCS )=0.000 E(NOE )=64.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6185.009 E(kin)=13922.473 temperature=500.079 | | Etotal =-20107.482 grad(E)=35.673 E(BOND)=5213.607 E(ANGL)=3809.427 | | E(DIHE)=2472.094 E(IMPR)=329.433 E(VDW )=1190.878 E(ELEC)=-33217.766 | | E(HARM)=0.000 E(CDIH)=25.996 E(NCS )=0.000 E(NOE )=68.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.011 E(kin)=48.810 temperature=1.753 | | Etotal =48.403 grad(E)=0.137 E(BOND)=47.941 E(ANGL)=55.901 | | E(DIHE)=14.473 E(IMPR)=10.989 E(VDW )=37.955 E(ELEC)=42.225 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=11.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-6514.219 E(kin)=13903.918 temperature=499.413 | | Etotal =-20418.137 grad(E)=35.772 E(BOND)=5298.485 E(ANGL)=3866.982 | | E(DIHE)=2488.215 E(IMPR)=306.359 E(VDW )=1301.033 E(ELEC)=-33771.460 | | E(HARM)=0.000 E(CDIH)=25.710 E(NCS )=0.000 E(NOE )=66.540 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=757.044 E(kin)=97.553 temperature=3.504 | | Etotal =715.067 grad(E)=0.468 E(BOND)=113.312 E(ANGL)=98.210 | | E(DIHE)=25.020 E(IMPR)=20.777 E(VDW )=385.558 E(ELEC)=972.731 | | E(HARM)=0.000 E(CDIH)=6.329 E(NCS )=0.000 E(NOE )=8.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1182020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-6236.684 E(kin)=13901.711 temperature=499.333 | | Etotal =-20138.395 grad(E)=35.669 E(BOND)=5118.133 E(ANGL)=3894.205 | | E(DIHE)=2447.136 E(IMPR)=328.029 E(VDW )=1171.302 E(ELEC)=-33169.328 | | E(HARM)=0.000 E(CDIH)=17.792 E(NCS )=0.000 E(NOE )=54.337 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6202.710 E(kin)=13930.637 temperature=500.372 | | Etotal =-20133.348 grad(E)=35.628 E(BOND)=5187.848 E(ANGL)=3844.537 | | E(DIHE)=2451.045 E(IMPR)=337.164 E(VDW )=1114.556 E(ELEC)=-33158.447 | | E(HARM)=0.000 E(CDIH)=22.895 E(NCS )=0.000 E(NOE )=67.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.934 E(kin)=66.263 temperature=2.380 | | Etotal =74.079 grad(E)=0.209 E(BOND)=55.645 E(ANGL)=55.533 | | E(DIHE)=7.098 E(IMPR)=8.482 E(VDW )=67.158 E(ELEC)=48.080 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=5.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-6505.800 E(kin)=13904.640 temperature=499.438 | | Etotal =-20410.440 grad(E)=35.768 E(BOND)=5295.495 E(ANGL)=3866.375 | | E(DIHE)=2487.210 E(IMPR)=307.191 E(VDW )=1295.993 E(ELEC)=-33754.892 | | E(HARM)=0.000 E(CDIH)=25.634 E(NCS )=0.000 E(NOE )=66.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=748.485 E(kin)=96.937 temperature=3.482 | | Etotal =706.953 grad(E)=0.463 E(BOND)=113.570 E(ANGL)=97.371 | | E(DIHE)=25.432 E(IMPR)=21.141 E(VDW )=381.672 E(ELEC)=964.664 | | E(HARM)=0.000 E(CDIH)=6.302 E(NCS )=0.000 E(NOE )=8.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1183811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-6220.702 E(kin)=13841.651 temperature=497.176 | | Etotal =-20062.353 grad(E)=35.976 E(BOND)=5202.159 E(ANGL)=3836.689 | | E(DIHE)=2472.806 E(IMPR)=326.981 E(VDW )=1170.988 E(ELEC)=-33158.050 | | E(HARM)=0.000 E(CDIH)=28.744 E(NCS )=0.000 E(NOE )=57.328 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6268.369 E(kin)=13917.715 temperature=499.908 | | Etotal =-20186.084 grad(E)=35.593 E(BOND)=5189.446 E(ANGL)=3820.878 | | E(DIHE)=2455.351 E(IMPR)=324.228 E(VDW )=1160.931 E(ELEC)=-33228.039 | | E(HARM)=0.000 E(CDIH)=24.297 E(NCS )=0.000 E(NOE )=66.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.041 E(kin)=62.492 temperature=2.245 | | Etotal =81.818 grad(E)=0.181 E(BOND)=47.148 E(ANGL)=39.435 | | E(DIHE)=11.475 E(IMPR)=5.339 E(VDW )=27.556 E(ELEC)=53.448 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=8.335 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-6499.552 E(kin)=13904.984 temperature=499.451 | | Etotal =-20404.536 grad(E)=35.764 E(BOND)=5292.704 E(ANGL)=3865.178 | | E(DIHE)=2486.372 E(IMPR)=307.640 E(VDW )=1292.439 E(ELEC)=-33741.028 | | E(HARM)=0.000 E(CDIH)=25.598 E(NCS )=0.000 E(NOE )=66.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=739.606 E(kin)=96.212 temperature=3.456 | | Etotal =698.639 grad(E)=0.459 E(BOND)=113.602 E(ANGL)=96.569 | | E(DIHE)=25.675 E(IMPR)=21.056 E(VDW )=377.263 E(ELEC)=955.654 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=8.258 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1185471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-6114.072 E(kin)=13810.526 temperature=496.058 | | Etotal =-19924.598 grad(E)=35.965 E(BOND)=5203.403 E(ANGL)=3944.849 | | E(DIHE)=2455.514 E(IMPR)=316.399 E(VDW )=1223.667 E(ELEC)=-33148.818 | | E(HARM)=0.000 E(CDIH)=27.655 E(NCS )=0.000 E(NOE )=52.734 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6154.387 E(kin)=13906.908 temperature=499.520 | | Etotal =-20061.295 grad(E)=35.635 E(BOND)=5196.497 E(ANGL)=3834.150 | | E(DIHE)=2476.690 E(IMPR)=325.806 E(VDW )=1225.735 E(ELEC)=-33204.747 | | E(HARM)=0.000 E(CDIH)=23.342 E(NCS )=0.000 E(NOE )=61.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.276 E(kin)=56.179 temperature=2.018 | | Etotal =61.870 grad(E)=0.161 E(BOND)=59.203 E(ANGL)=46.012 | | E(DIHE)=11.913 E(IMPR)=5.668 E(VDW )=35.715 E(ELEC)=50.045 | | E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=7.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-6490.702 E(kin)=13905.033 temperature=499.453 | | Etotal =-20395.735 grad(E)=35.760 E(BOND)=5290.237 E(ANGL)=3864.382 | | E(DIHE)=2486.124 E(IMPR)=308.106 E(VDW )=1290.729 E(ELEC)=-33727.277 | | E(HARM)=0.000 E(CDIH)=25.541 E(NCS )=0.000 E(NOE )=66.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=732.121 E(kin)=95.396 temperature=3.427 | | Etotal =691.825 grad(E)=0.454 E(BOND)=113.559 E(ANGL)=95.733 | | E(DIHE)=25.462 E(IMPR)=21.001 E(VDW )=372.588 E(ELEC)=947.158 | | E(HARM)=0.000 E(CDIH)=6.308 E(NCS )=0.000 E(NOE )=8.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1185682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-6026.392 E(kin)=13898.467 temperature=499.217 | | Etotal =-19924.859 grad(E)=36.076 E(BOND)=5205.003 E(ANGL)=3882.632 | | E(DIHE)=2469.033 E(IMPR)=321.193 E(VDW )=1098.616 E(ELEC)=-33002.857 | | E(HARM)=0.000 E(CDIH)=28.972 E(NCS )=0.000 E(NOE )=72.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6107.022 E(kin)=13911.892 temperature=499.699 | | Etotal =-20018.914 grad(E)=35.676 E(BOND)=5208.845 E(ANGL)=3818.888 | | E(DIHE)=2452.947 E(IMPR)=312.523 E(VDW )=1188.313 E(ELEC)=-33089.898 | | E(HARM)=0.000 E(CDIH)=25.683 E(NCS )=0.000 E(NOE )=63.784 | | 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)=49.014 E(kin)=75.481 temperature=2.711 | | Etotal =89.255 grad(E)=0.224 E(BOND)=58.480 E(ANGL)=53.344 | | E(DIHE)=6.521 E(IMPR)=10.246 E(VDW )=36.042 E(ELEC)=49.381 | | E(HARM)=0.000 E(CDIH)=7.349 E(NCS )=0.000 E(NOE )=8.960 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-6481.110 E(kin)=13905.205 temperature=499.459 | | Etotal =-20386.314 grad(E)=35.758 E(BOND)=5288.202 E(ANGL)=3863.245 | | E(DIHE)=2485.294 E(IMPR)=308.216 E(VDW )=1288.168 E(ELEC)=-33711.342 | | E(HARM)=0.000 E(CDIH)=25.544 E(NCS )=0.000 E(NOE )=66.358 | | 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 2000 steps ----------------------- | E(kin)+E(total)=725.430 E(kin)=94.955 temperature=3.411 | | Etotal =685.797 grad(E)=0.450 E(BOND)=113.226 E(ANGL)=95.170 | | E(DIHE)=25.690 E(IMPR)=20.812 E(VDW )=368.293 E(ELEC)=940.555 | | E(HARM)=0.000 E(CDIH)=6.336 E(NCS )=0.000 E(NOE )=8.313 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9340 SELRPN: 0 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : 0.05386 0.07193 -0.04086 ang. mom. [amu A/ps] : 86139.73423 115058.67526 603845.58262 kin. ener. [Kcal/mol] : 5.43856 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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 22212 exclusions, 7197 interactions(1-4) and 15015 GB exclusions NBONDS: found 1184355 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)=-2093.857 E(kin)=13939.212 temperature=500.680 | | Etotal =-16033.069 grad(E)=44.623 E(BOND)=7232.019 E(ANGL)=3972.908 | | E(DIHE)=4115.054 E(IMPR)=449.670 E(VDW )=1098.616 E(ELEC)=-33002.857 | | E(HARM)=0.000 E(CDIH)=28.972 E(NCS )=0.000 E(NOE )=72.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1183840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4118.092 E(kin)=13995.904 temperature=502.717 | | Etotal =-18113.996 grad(E)=39.056 E(BOND)=5292.793 E(ANGL)=3829.554 | | E(DIHE)=3949.422 E(IMPR)=384.213 E(VDW )=1115.968 E(ELEC)=-32795.533 | | E(HARM)=0.000 E(CDIH)=32.015 E(NCS )=0.000 E(NOE )=77.572 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3724.329 E(kin)=14151.820 temperature=508.317 | | Etotal =-17876.149 grad(E)=39.539 E(BOND)=5429.845 E(ANGL)=3849.604 | | E(DIHE)=3974.123 E(IMPR)=410.266 E(VDW )=1170.361 E(ELEC)=-32814.629 | | E(HARM)=0.000 E(CDIH)=31.449 E(NCS )=0.000 E(NOE )=72.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=444.900 E(kin)=421.581 temperature=15.143 | | Etotal =291.073 grad(E)=1.071 E(BOND)=238.969 E(ANGL)=89.717 | | E(DIHE)=49.226 E(IMPR)=22.090 E(VDW )=33.840 E(ELEC)=74.241 | | E(HARM)=0.000 E(CDIH)=7.048 E(NCS )=0.000 E(NOE )=5.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1181978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4301.118 E(kin)=13894.486 temperature=499.074 | | Etotal =-18195.604 grad(E)=39.395 E(BOND)=5380.122 E(ANGL)=3735.127 | | E(DIHE)=3945.191 E(IMPR)=388.567 E(VDW )=1161.820 E(ELEC)=-32917.095 | | E(HARM)=0.000 E(CDIH)=27.035 E(NCS )=0.000 E(NOE )=83.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4251.334 E(kin)=13944.730 temperature=500.878 | | Etotal =-18196.064 grad(E)=39.122 E(BOND)=5319.144 E(ANGL)=3762.278 | | E(DIHE)=3938.461 E(IMPR)=387.013 E(VDW )=1110.980 E(ELEC)=-32816.512 | | E(HARM)=0.000 E(CDIH)=27.398 E(NCS )=0.000 E(NOE )=75.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.678 E(kin)=133.444 temperature=4.793 | | Etotal =124.345 grad(E)=0.232 E(BOND)=114.857 E(ANGL)=43.941 | | E(DIHE)=9.626 E(IMPR)=4.884 E(VDW )=38.574 E(ELEC)=65.383 | | E(HARM)=0.000 E(CDIH)=6.946 E(NCS )=0.000 E(NOE )=6.248 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3987.832 E(kin)=14048.275 temperature=504.598 | | Etotal =-18036.107 grad(E)=39.330 E(BOND)=5374.495 E(ANGL)=3805.941 | | E(DIHE)=3956.292 E(IMPR)=398.640 E(VDW )=1140.671 E(ELEC)=-32815.570 | | E(HARM)=0.000 E(CDIH)=29.424 E(NCS )=0.000 E(NOE )=74.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=412.055 E(kin)=329.379 temperature=11.831 | | Etotal =275.098 grad(E)=0.802 E(BOND)=195.481 E(ANGL)=83.045 | | E(DIHE)=39.697 E(IMPR)=19.776 E(VDW )=46.884 E(ELEC)=69.959 | | E(HARM)=0.000 E(CDIH)=7.284 E(NCS )=0.000 E(NOE )=6.139 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1179660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4250.978 E(kin)=14139.344 temperature=507.869 | | Etotal =-18390.322 grad(E)=38.748 E(BOND)=5155.869 E(ANGL)=3718.364 | | E(DIHE)=3925.095 E(IMPR)=400.436 E(VDW )=1068.656 E(ELEC)=-32759.990 | | E(HARM)=0.000 E(CDIH)=18.959 E(NCS )=0.000 E(NOE )=82.289 | | 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)=-4322.060 E(kin)=13917.961 temperature=499.917 | | Etotal =-18240.021 grad(E)=39.031 E(BOND)=5287.948 E(ANGL)=3759.139 | | E(DIHE)=3943.519 E(IMPR)=376.782 E(VDW )=1144.525 E(ELEC)=-32853.186 | | E(HARM)=0.000 E(CDIH)=27.524 E(NCS )=0.000 E(NOE )=73.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.286 E(kin)=129.035 temperature=4.635 | | Etotal =127.617 grad(E)=0.315 E(BOND)=95.438 E(ANGL)=61.721 | | E(DIHE)=14.901 E(IMPR)=15.596 E(VDW )=40.631 E(ELEC)=51.942 | | E(HARM)=0.000 E(CDIH)=7.283 E(NCS )=0.000 E(NOE )=6.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4099.241 E(kin)=14004.837 temperature=503.037 | | Etotal =-18104.078 grad(E)=39.231 E(BOND)=5345.646 E(ANGL)=3790.340 | | E(DIHE)=3952.034 E(IMPR)=391.354 E(VDW )=1141.955 E(ELEC)=-32828.109 | | E(HARM)=0.000 E(CDIH)=28.790 E(NCS )=0.000 E(NOE )=73.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=372.198 E(kin)=285.746 temperature=10.264 | | Etotal =255.189 grad(E)=0.694 E(BOND)=173.712 E(ANGL)=79.713 | | E(DIHE)=34.071 E(IMPR)=21.165 E(VDW )=44.933 E(ELEC)=66.907 | | E(HARM)=0.000 E(CDIH)=7.339 E(NCS )=0.000 E(NOE )=6.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1177918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4398.152 E(kin)=14036.020 temperature=504.158 | | Etotal =-18434.172 grad(E)=38.654 E(BOND)=5159.102 E(ANGL)=3688.082 | | E(DIHE)=3922.555 E(IMPR)=357.602 E(VDW )=1087.305 E(ELEC)=-32743.894 | | E(HARM)=0.000 E(CDIH)=22.251 E(NCS )=0.000 E(NOE )=72.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4301.699 E(kin)=13935.560 temperature=500.549 | | Etotal =-18237.260 grad(E)=38.964 E(BOND)=5253.526 E(ANGL)=3776.917 | | E(DIHE)=3927.127 E(IMPR)=381.087 E(VDW )=1020.505 E(ELEC)=-32698.897 | | E(HARM)=0.000 E(CDIH)=24.077 E(NCS )=0.000 E(NOE )=78.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.759 E(kin)=103.536 temperature=3.719 | | Etotal =113.196 grad(E)=0.253 E(BOND)=96.385 E(ANGL)=50.579 | | E(DIHE)=9.107 E(IMPR)=13.130 E(VDW )=28.918 E(ELEC)=39.259 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=5.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4149.856 E(kin)=13987.518 temperature=502.415 | | Etotal =-18137.373 grad(E)=39.164 E(BOND)=5322.616 E(ANGL)=3786.984 | | E(DIHE)=3945.808 E(IMPR)=388.787 E(VDW )=1111.593 E(ELEC)=-32795.806 | | E(HARM)=0.000 E(CDIH)=27.612 E(NCS )=0.000 E(NOE )=75.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=334.859 E(kin)=254.594 temperature=9.145 | | Etotal =235.309 grad(E)=0.625 E(BOND)=162.928 E(ANGL)=73.750 | | E(DIHE)=31.744 E(IMPR)=19.971 E(VDW )=67.000 E(ELEC)=82.905 | | E(HARM)=0.000 E(CDIH)=6.873 E(NCS )=0.000 E(NOE )=6.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : 0.03526 -0.01069 -0.03242 ang. mom. [amu A/ps] : 234216.87503 325294.98167 36801.04739 kin. ener. [Kcal/mol] : 1.34404 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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)=-5053.685 E(kin)=13249.350 temperature=475.901 | | Etotal =-18303.034 grad(E)=38.034 E(BOND)=5057.171 E(ANGL)=3778.110 | | E(DIHE)=3922.555 E(IMPR)=500.643 E(VDW )=1087.305 E(ELEC)=-32743.894 | | E(HARM)=0.000 E(CDIH)=22.251 E(NCS )=0.000 E(NOE )=72.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1176748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5713.105 E(kin)=13123.060 temperature=471.365 | | Etotal =-18836.165 grad(E)=36.405 E(BOND)=4703.023 E(ANGL)=3578.044 | | E(DIHE)=3904.124 E(IMPR)=423.374 E(VDW )=1110.912 E(ELEC)=-32653.961 | | E(HARM)=0.000 E(CDIH)=17.598 E(NCS )=0.000 E(NOE )=80.721 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5621.129 E(kin)=13297.647 temperature=477.636 | | Etotal =-18918.777 grad(E)=36.241 E(BOND)=4669.267 E(ANGL)=3519.065 | | E(DIHE)=3910.336 E(IMPR)=436.691 E(VDW )=1111.986 E(ELEC)=-32671.816 | | E(HARM)=0.000 E(CDIH)=26.996 E(NCS )=0.000 E(NOE )=78.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.433 E(kin)=153.473 temperature=5.513 | | Etotal =112.453 grad(E)=0.428 E(BOND)=90.358 E(ANGL)=56.852 | | E(DIHE)=19.633 E(IMPR)=20.923 E(VDW )=17.310 E(ELEC)=36.812 | | E(HARM)=0.000 E(CDIH)=6.493 E(NCS )=0.000 E(NOE )=9.885 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1177852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5733.535 E(kin)=13297.842 temperature=477.643 | | Etotal =-19031.378 grad(E)=35.979 E(BOND)=4522.889 E(ANGL)=3497.350 | | E(DIHE)=3939.647 E(IMPR)=421.524 E(VDW )=1171.045 E(ELEC)=-32690.842 | | E(HARM)=0.000 E(CDIH)=25.637 E(NCS )=0.000 E(NOE )=81.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5762.401 E(kin)=13229.308 temperature=475.181 | | Etotal =-18991.709 grad(E)=36.117 E(BOND)=4632.770 E(ANGL)=3489.618 | | E(DIHE)=3919.327 E(IMPR)=419.728 E(VDW )=1159.892 E(ELEC)=-32718.515 | | E(HARM)=0.000 E(CDIH)=23.090 E(NCS )=0.000 E(NOE )=82.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.896 E(kin)=72.901 temperature=2.619 | | Etotal =73.446 grad(E)=0.205 E(BOND)=67.665 E(ANGL)=39.595 | | E(DIHE)=10.278 E(IMPR)=10.458 E(VDW )=29.607 E(ELEC)=52.689 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=5.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5691.765 E(kin)=13263.478 temperature=476.409 | | Etotal =-18955.243 grad(E)=36.179 E(BOND)=4651.019 E(ANGL)=3504.341 | | E(DIHE)=3914.832 E(IMPR)=428.210 E(VDW )=1135.939 E(ELEC)=-32695.165 | | E(HARM)=0.000 E(CDIH)=25.043 E(NCS )=0.000 E(NOE )=80.539 | | 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)=135.526 E(kin)=124.907 temperature=4.487 | | Etotal =101.734 grad(E)=0.341 E(BOND)=81.882 E(ANGL)=51.154 | | E(DIHE)=16.302 E(IMPR)=18.588 E(VDW )=34.086 E(ELEC)=51.096 | | E(HARM)=0.000 E(CDIH)=6.451 E(NCS )=0.000 E(NOE )=8.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1177055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5656.423 E(kin)=13226.330 temperature=475.074 | | Etotal =-18882.753 grad(E)=36.202 E(BOND)=4603.447 E(ANGL)=3551.194 | | E(DIHE)=3937.834 E(IMPR)=400.533 E(VDW )=1017.468 E(ELEC)=-32489.876 | | E(HARM)=0.000 E(CDIH)=27.070 E(NCS )=0.000 E(NOE )=69.577 | | 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)=-5679.068 E(kin)=13214.481 temperature=474.649 | | Etotal =-18893.549 grad(E)=36.169 E(BOND)=4641.337 E(ANGL)=3513.197 | | E(DIHE)=3927.217 E(IMPR)=407.823 E(VDW )=1100.281 E(ELEC)=-32574.546 | | E(HARM)=0.000 E(CDIH)=24.013 E(NCS )=0.000 E(NOE )=67.128 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.709 E(kin)=62.333 temperature=2.239 | | Etotal =64.311 grad(E)=0.158 E(BOND)=58.919 E(ANGL)=37.233 | | E(DIHE)=14.986 E(IMPR)=4.964 E(VDW )=66.199 E(ELEC)=72.457 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=9.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5687.533 E(kin)=13247.145 temperature=475.822 | | Etotal =-18934.678 grad(E)=36.175 E(BOND)=4647.791 E(ANGL)=3507.293 | | E(DIHE)=3918.960 E(IMPR)=421.414 E(VDW )=1124.053 E(ELEC)=-32654.959 | | E(HARM)=0.000 E(CDIH)=24.700 E(NCS )=0.000 E(NOE )=76.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.827 E(kin)=110.588 temperature=3.972 | | Etotal =95.521 grad(E)=0.293 E(BOND)=75.151 E(ANGL)=47.160 | | E(DIHE)=16.915 E(IMPR)=18.191 E(VDW )=50.179 E(ELEC)=81.998 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=10.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1176837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5700.048 E(kin)=13241.149 temperature=475.607 | | Etotal =-18941.196 grad(E)=36.022 E(BOND)=4585.625 E(ANGL)=3549.275 | | E(DIHE)=3904.819 E(IMPR)=437.323 E(VDW )=1030.460 E(ELEC)=-32562.171 | | E(HARM)=0.000 E(CDIH)=34.341 E(NCS )=0.000 E(NOE )=79.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5692.247 E(kin)=13229.232 temperature=475.179 | | Etotal =-18921.480 grad(E)=36.101 E(BOND)=4633.177 E(ANGL)=3529.059 | | E(DIHE)=3912.700 E(IMPR)=415.521 E(VDW )=1004.499 E(ELEC)=-32517.889 | | E(HARM)=0.000 E(CDIH)=23.706 E(NCS )=0.000 E(NOE )=77.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.882 E(kin)=62.041 temperature=2.228 | | Etotal =61.730 grad(E)=0.149 E(BOND)=62.472 E(ANGL)=48.737 | | E(DIHE)=12.684 E(IMPR)=20.538 E(VDW )=49.642 E(ELEC)=57.267 | | E(HARM)=0.000 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=8.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5688.711 E(kin)=13242.667 temperature=475.661 | | Etotal =-18931.378 grad(E)=36.157 E(BOND)=4644.138 E(ANGL)=3512.735 | | E(DIHE)=3917.395 E(IMPR)=419.941 E(VDW )=1094.164 E(ELEC)=-32620.691 | | E(HARM)=0.000 E(CDIH)=24.451 E(NCS )=0.000 E(NOE )=76.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.400 E(kin)=100.969 temperature=3.627 | | Etotal =88.479 grad(E)=0.266 E(BOND)=72.467 E(ANGL)=48.484 | | E(DIHE)=16.191 E(IMPR)=18.978 E(VDW )=72.003 E(ELEC)=96.878 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=10.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : -0.02194 -0.06840 0.03957 ang. mom. [amu A/ps] : 214125.96509 -4597.60619 375742.34036 kin. ener. [Kcal/mol] : 3.75313 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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)=-6120.935 E(kin)=12637.518 temperature=453.925 | | Etotal =-18758.453 grad(E)=35.590 E(BOND)=4506.586 E(ANGL)=3636.128 | | E(DIHE)=3904.819 E(IMPR)=612.252 E(VDW )=1030.460 E(ELEC)=-32562.171 | | E(HARM)=0.000 E(CDIH)=34.341 E(NCS )=0.000 E(NOE )=79.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1176649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6974.147 E(kin)=12622.792 temperature=453.396 | | Etotal =-19596.939 grad(E)=33.780 E(BOND)=4120.849 E(ANGL)=3367.845 | | E(DIHE)=3949.334 E(IMPR)=466.642 E(VDW )=1215.736 E(ELEC)=-32809.935 | | E(HARM)=0.000 E(CDIH)=21.352 E(NCS )=0.000 E(NOE )=71.238 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6671.505 E(kin)=12627.127 temperature=453.552 | | Etotal =-19298.632 grad(E)=34.436 E(BOND)=4258.608 E(ANGL)=3437.197 | | E(DIHE)=3933.561 E(IMPR)=516.935 E(VDW )=1121.046 E(ELEC)=-32654.938 | | E(HARM)=0.000 E(CDIH)=21.193 E(NCS )=0.000 E(NOE )=67.766 | | 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)=206.463 E(kin)=109.386 temperature=3.929 | | Etotal =171.361 grad(E)=0.343 E(BOND)=76.192 E(ANGL)=58.977 | | E(DIHE)=13.056 E(IMPR)=34.997 E(VDW )=29.267 E(ELEC)=85.433 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=3.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1175965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6959.104 E(kin)=12432.807 temperature=446.572 | | Etotal =-19391.911 grad(E)=34.350 E(BOND)=4223.822 E(ANGL)=3321.249 | | E(DIHE)=3943.227 E(IMPR)=452.313 E(VDW )=1075.753 E(ELEC)=-32504.512 | | E(HARM)=0.000 E(CDIH)=19.545 E(NCS )=0.000 E(NOE )=76.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6961.272 E(kin)=12524.689 temperature=449.872 | | Etotal =-19485.961 grad(E)=34.300 E(BOND)=4219.163 E(ANGL)=3357.528 | | E(DIHE)=3929.853 E(IMPR)=475.109 E(VDW )=1085.846 E(ELEC)=-32648.955 | | E(HARM)=0.000 E(CDIH)=24.829 E(NCS )=0.000 E(NOE )=70.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.929 E(kin)=48.986 temperature=1.760 | | Etotal =50.738 grad(E)=0.135 E(BOND)=55.164 E(ANGL)=37.086 | | E(DIHE)=13.278 E(IMPR)=11.476 E(VDW )=72.359 E(ELEC)=105.507 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=9.360 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6816.389 E(kin)=12575.908 temperature=451.712 | | Etotal =-19392.297 grad(E)=34.368 E(BOND)=4238.886 E(ANGL)=3397.363 | | E(DIHE)=3931.707 E(IMPR)=496.022 E(VDW )=1103.446 E(ELEC)=-32651.947 | | E(HARM)=0.000 E(CDIH)=23.011 E(NCS )=0.000 E(NOE )=69.216 | | 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 100 steps ----------------------- | E(kin)+E(total)=206.265 E(kin)=99.024 temperature=3.557 | | Etotal =157.298 grad(E)=0.270 E(BOND)=69.377 E(ANGL)=63.353 | | E(DIHE)=13.297 E(IMPR)=33.401 E(VDW )=57.931 E(ELEC)=96.042 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=7.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1174906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6963.286 E(kin)=12491.546 temperature=448.682 | | Etotal =-19454.831 grad(E)=34.206 E(BOND)=4216.211 E(ANGL)=3369.345 | | E(DIHE)=3901.274 E(IMPR)=510.542 E(VDW )=1146.620 E(ELEC)=-32674.054 | | E(HARM)=0.000 E(CDIH)=14.823 E(NCS )=0.000 E(NOE )=60.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6932.111 E(kin)=12528.874 temperature=450.023 | | Etotal =-19460.985 grad(E)=34.319 E(BOND)=4212.807 E(ANGL)=3355.656 | | E(DIHE)=3912.541 E(IMPR)=483.206 E(VDW )=1088.856 E(ELEC)=-32609.816 | | E(HARM)=0.000 E(CDIH)=20.812 E(NCS )=0.000 E(NOE )=74.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.110 E(kin)=57.992 temperature=2.083 | | Etotal =74.773 grad(E)=0.175 E(BOND)=58.268 E(ANGL)=47.833 | | E(DIHE)=12.056 E(IMPR)=18.657 E(VDW )=28.704 E(ELEC)=71.418 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=5.738 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6854.963 E(kin)=12560.230 temperature=451.149 | | Etotal =-19415.193 grad(E)=34.352 E(BOND)=4230.193 E(ANGL)=3383.461 | | E(DIHE)=3925.318 E(IMPR)=491.750 E(VDW )=1098.582 E(ELEC)=-32637.903 | | E(HARM)=0.000 E(CDIH)=22.278 E(NCS )=0.000 E(NOE )=71.128 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.568 E(kin)=90.276 temperature=3.243 | | Etotal =139.309 grad(E)=0.243 E(BOND)=67.019 E(ANGL)=61.846 | | E(DIHE)=15.747 E(IMPR)=29.938 E(VDW )=50.589 E(ELEC)=90.797 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=7.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1175445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6979.501 E(kin)=12583.137 temperature=451.972 | | Etotal =-19562.638 grad(E)=34.242 E(BOND)=4220.517 E(ANGL)=3386.285 | | E(DIHE)=3930.130 E(IMPR)=488.073 E(VDW )=1182.037 E(ELEC)=-32844.079 | | E(HARM)=0.000 E(CDIH)=19.793 E(NCS )=0.000 E(NOE )=54.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6984.431 E(kin)=12533.689 temperature=450.196 | | Etotal =-19518.120 grad(E)=34.240 E(BOND)=4202.948 E(ANGL)=3354.700 | | E(DIHE)=3909.555 E(IMPR)=495.486 E(VDW )=1084.969 E(ELEC)=-32662.111 | | E(HARM)=0.000 E(CDIH)=24.856 E(NCS )=0.000 E(NOE )=71.476 | | 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)=50.833 E(kin)=58.358 temperature=2.096 | | Etotal =72.719 grad(E)=0.192 E(BOND)=50.303 E(ANGL)=55.922 | | E(DIHE)=13.110 E(IMPR)=15.358 E(VDW )=56.537 E(ELEC)=60.874 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=9.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6887.330 E(kin)=12553.595 temperature=450.911 | | Etotal =-19440.925 grad(E)=34.324 E(BOND)=4223.382 E(ANGL)=3376.271 | | E(DIHE)=3921.377 E(IMPR)=492.684 E(VDW )=1095.179 E(ELEC)=-32643.955 | | E(HARM)=0.000 E(CDIH)=22.923 E(NCS )=0.000 E(NOE )=71.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.249 E(kin)=84.237 temperature=3.026 | | Etotal =133.655 grad(E)=0.237 E(BOND)=64.346 E(ANGL)=61.690 | | E(DIHE)=16.599 E(IMPR)=27.088 E(VDW )=52.472 E(ELEC)=84.967 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=7.964 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : 0.01132 -0.00024 -0.00557 ang. mom. [amu A/ps] : -67149.71202-506322.88819 -54761.11860 kin. ener. [Kcal/mol] : 0.08888 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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)=-7419.116 E(kin)=11928.426 temperature=428.455 | | Etotal =-19347.542 grad(E)=33.962 E(BOND)=4154.423 E(ANGL)=3472.245 | | E(DIHE)=3930.130 E(IMPR)=683.302 E(VDW )=1182.037 E(ELEC)=-32844.079 | | E(HARM)=0.000 E(CDIH)=19.793 E(NCS )=0.000 E(NOE )=54.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1174761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8183.592 E(kin)=11874.493 temperature=426.518 | | Etotal =-20058.086 grad(E)=33.004 E(BOND)=4078.424 E(ANGL)=3132.701 | | E(DIHE)=3917.053 E(IMPR)=514.683 E(VDW )=1033.117 E(ELEC)=-32813.759 | | E(HARM)=0.000 E(CDIH)=20.887 E(NCS )=0.000 E(NOE )=58.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8009.642 E(kin)=11924.245 temperature=428.305 | | Etotal =-19933.888 grad(E)=32.996 E(BOND)=4038.994 E(ANGL)=3184.994 | | E(DIHE)=3915.957 E(IMPR)=573.999 E(VDW )=1113.622 E(ELEC)=-32854.450 | | E(HARM)=0.000 E(CDIH)=22.777 E(NCS )=0.000 E(NOE )=70.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=229.103 E(kin)=112.576 temperature=4.044 | | Etotal =164.206 grad(E)=0.411 E(BOND)=69.671 E(ANGL)=70.921 | | E(DIHE)=9.605 E(IMPR)=31.645 E(VDW )=66.197 E(ELEC)=72.972 | | E(HARM)=0.000 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=9.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1173579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8423.171 E(kin)=11843.669 temperature=425.411 | | Etotal =-20266.840 grad(E)=32.828 E(BOND)=4071.740 E(ANGL)=3057.545 | | E(DIHE)=3913.199 E(IMPR)=499.705 E(VDW )=1114.812 E(ELEC)=-33010.771 | | E(HARM)=0.000 E(CDIH)=23.728 E(NCS )=0.000 E(NOE )=63.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8319.098 E(kin)=11860.465 temperature=426.014 | | Etotal =-20179.564 grad(E)=32.831 E(BOND)=4012.690 E(ANGL)=3115.533 | | E(DIHE)=3907.849 E(IMPR)=522.779 E(VDW )=1087.914 E(ELEC)=-32913.980 | | E(HARM)=0.000 E(CDIH)=20.666 E(NCS )=0.000 E(NOE )=66.984 | | 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 50 steps ----------------------- | E(kin)+E(total)=55.985 E(kin)=57.991 temperature=2.083 | | Etotal =77.089 grad(E)=0.260 E(BOND)=64.943 E(ANGL)=56.317 | | E(DIHE)=9.332 E(IMPR)=16.283 E(VDW )=24.272 E(ELEC)=75.662 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=6.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8164.370 E(kin)=11892.355 temperature=427.160 | | Etotal =-20056.726 grad(E)=32.913 E(BOND)=4025.842 E(ANGL)=3150.264 | | E(DIHE)=3911.903 E(IMPR)=548.389 E(VDW )=1100.768 E(ELEC)=-32884.215 | | E(HARM)=0.000 E(CDIH)=21.722 E(NCS )=0.000 E(NOE )=68.600 | | 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 100 steps ----------------------- | E(kin)+E(total)=227.491 E(kin)=95.053 temperature=3.414 | | Etotal =177.602 grad(E)=0.354 E(BOND)=68.621 E(ANGL)=72.849 | | E(DIHE)=10.301 E(IMPR)=35.905 E(VDW )=51.486 E(ELEC)=80.068 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=8.194 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1173032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8612.857 E(kin)=11918.828 temperature=428.110 | | Etotal =-20531.685 grad(E)=32.314 E(BOND)=3993.265 E(ANGL)=3085.165 | | E(DIHE)=3894.449 E(IMPR)=500.065 E(VDW )=1127.450 E(ELEC)=-33207.484 | | E(HARM)=0.000 E(CDIH)=14.255 E(NCS )=0.000 E(NOE )=61.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8494.687 E(kin)=11855.407 temperature=425.832 | | Etotal =-20350.094 grad(E)=32.730 E(BOND)=3991.093 E(ANGL)=3139.875 | | E(DIHE)=3901.242 E(IMPR)=506.440 E(VDW )=1080.002 E(ELEC)=-33054.761 | | E(HARM)=0.000 E(CDIH)=21.106 E(NCS )=0.000 E(NOE )=64.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.710 E(kin)=64.227 temperature=2.307 | | Etotal =89.001 grad(E)=0.309 E(BOND)=67.154 E(ANGL)=40.664 | | E(DIHE)=12.453 E(IMPR)=11.078 E(VDW )=23.650 E(ELEC)=80.650 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=3.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8274.476 E(kin)=11880.039 temperature=426.717 | | Etotal =-20154.515 grad(E)=32.852 E(BOND)=4014.259 E(ANGL)=3146.801 | | E(DIHE)=3908.350 E(IMPR)=534.406 E(VDW )=1093.846 E(ELEC)=-32941.063 | | E(HARM)=0.000 E(CDIH)=21.516 E(NCS )=0.000 E(NOE )=67.370 | | 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 150 steps ----------------------- | E(kin)+E(total)=244.073 E(kin)=87.760 temperature=3.152 | | Etotal =206.868 grad(E)=0.351 E(BOND)=70.077 E(ANGL)=64.134 | | E(DIHE)=12.153 E(IMPR)=35.936 E(VDW )=45.271 E(ELEC)=113.603 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=7.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1173565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8612.142 E(kin)=11900.212 temperature=427.442 | | Etotal =-20512.354 grad(E)=32.309 E(BOND)=4001.794 E(ANGL)=3079.898 | | E(DIHE)=3909.143 E(IMPR)=477.585 E(VDW )=1265.373 E(ELEC)=-33331.742 | | E(HARM)=0.000 E(CDIH)=17.003 E(NCS )=0.000 E(NOE )=68.592 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8578.957 E(kin)=11832.134 temperature=424.996 | | Etotal =-20411.091 grad(E)=32.676 E(BOND)=3986.378 E(ANGL)=3151.327 | | E(DIHE)=3898.431 E(IMPR)=501.941 E(VDW )=1194.624 E(ELEC)=-33226.173 | | E(HARM)=0.000 E(CDIH)=18.633 E(NCS )=0.000 E(NOE )=63.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.258 E(kin)=51.365 temperature=1.845 | | Etotal =58.573 grad(E)=0.144 E(BOND)=57.312 E(ANGL)=49.594 | | E(DIHE)=12.043 E(IMPR)=13.812 E(VDW )=68.152 E(ELEC)=74.888 | | E(HARM)=0.000 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=4.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8350.596 E(kin)=11868.063 temperature=426.287 | | Etotal =-20218.659 grad(E)=32.808 E(BOND)=4007.289 E(ANGL)=3147.932 | | E(DIHE)=3905.870 E(IMPR)=526.290 E(VDW )=1119.041 E(ELEC)=-33012.341 | | E(HARM)=0.000 E(CDIH)=20.796 E(NCS )=0.000 E(NOE )=66.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=249.744 E(kin)=82.863 temperature=2.976 | | Etotal =212.830 grad(E)=0.321 E(BOND)=68.191 E(ANGL)=60.857 | | E(DIHE)=12.863 E(IMPR)=34.841 E(VDW )=67.842 E(ELEC)=162.242 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=6.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : 0.03499 -0.01402 -0.01986 ang. mom. [amu A/ps] : 121730.82263 51912.54526-160566.55222 kin. ener. [Kcal/mol] : 1.01313 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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)=-9032.162 E(kin)=11269.782 temperature=404.797 | | Etotal =-20301.944 grad(E)=32.096 E(BOND)=3942.301 E(ANGL)=3158.768 | | E(DIHE)=3909.143 E(IMPR)=668.619 E(VDW )=1265.373 E(ELEC)=-33331.742 | | E(HARM)=0.000 E(CDIH)=17.003 E(NCS )=0.000 E(NOE )=68.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1175021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9877.849 E(kin)=11167.954 temperature=401.140 | | Etotal =-21045.803 grad(E)=31.244 E(BOND)=3792.470 E(ANGL)=2889.228 | | E(DIHE)=3886.698 E(IMPR)=517.730 E(VDW )=1262.784 E(ELEC)=-33472.050 | | E(HARM)=0.000 E(CDIH)=19.741 E(NCS )=0.000 E(NOE )=57.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9597.502 E(kin)=11236.995 temperature=403.620 | | Etotal =-20834.497 grad(E)=31.441 E(BOND)=3797.669 E(ANGL)=2978.371 | | E(DIHE)=3892.473 E(IMPR)=564.580 E(VDW )=1266.138 E(ELEC)=-33414.695 | | E(HARM)=0.000 E(CDIH)=14.751 E(NCS )=0.000 E(NOE )=66.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=242.133 E(kin)=81.624 temperature=2.932 | | Etotal =187.426 grad(E)=0.222 E(BOND)=68.750 E(ANGL)=56.983 | | E(DIHE)=6.109 E(IMPR)=36.042 E(VDW )=28.228 E(ELEC)=81.202 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=8.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1173479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9943.729 E(kin)=11123.394 temperature=399.539 | | Etotal =-21067.123 grad(E)=31.204 E(BOND)=3766.009 E(ANGL)=2920.087 | | E(DIHE)=3923.803 E(IMPR)=506.891 E(VDW )=1218.081 E(ELEC)=-33504.037 | | E(HARM)=0.000 E(CDIH)=25.808 E(NCS )=0.000 E(NOE )=76.235 | | 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)=-9871.938 E(kin)=11143.955 temperature=400.278 | | Etotal =-21015.893 grad(E)=31.230 E(BOND)=3760.467 E(ANGL)=2929.134 | | E(DIHE)=3916.304 E(IMPR)=505.741 E(VDW )=1217.623 E(ELEC)=-33427.538 | | E(HARM)=0.000 E(CDIH)=18.161 E(NCS )=0.000 E(NOE )=64.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.987 E(kin)=63.738 temperature=2.289 | | Etotal =85.414 grad(E)=0.193 E(BOND)=58.605 E(ANGL)=44.352 | | E(DIHE)=12.080 E(IMPR)=14.287 E(VDW )=50.621 E(ELEC)=61.067 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=5.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9734.720 E(kin)=11190.475 temperature=401.949 | | Etotal =-20925.195 grad(E)=31.336 E(BOND)=3779.068 E(ANGL)=2953.753 | | E(DIHE)=3904.388 E(IMPR)=535.160 E(VDW )=1241.880 E(ELEC)=-33421.116 | | E(HARM)=0.000 E(CDIH)=16.456 E(NCS )=0.000 E(NOE )=65.216 | | 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 100 steps ----------------------- | E(kin)+E(total)=223.213 E(kin)=86.756 temperature=3.116 | | Etotal =171.575 grad(E)=0.233 E(BOND)=66.532 E(ANGL)=56.684 | | E(DIHE)=15.284 E(IMPR)=40.213 E(VDW )=47.624 E(ELEC)=72.130 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=7.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1172943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9976.003 E(kin)=11192.810 temperature=402.033 | | Etotal =-21168.813 grad(E)=31.130 E(BOND)=3766.627 E(ANGL)=2846.130 | | E(DIHE)=3942.704 E(IMPR)=514.476 E(VDW )=1311.546 E(ELEC)=-33656.526 | | E(HARM)=0.000 E(CDIH)=17.309 E(NCS )=0.000 E(NOE )=88.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9934.464 E(kin)=11142.332 temperature=400.220 | | Etotal =-21076.796 grad(E)=31.158 E(BOND)=3761.069 E(ANGL)=2928.031 | | E(DIHE)=3925.637 E(IMPR)=510.996 E(VDW )=1286.051 E(ELEC)=-33584.560 | | E(HARM)=0.000 E(CDIH)=19.640 E(NCS )=0.000 E(NOE )=76.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.928 E(kin)=48.654 temperature=1.748 | | Etotal =53.950 grad(E)=0.162 E(BOND)=57.499 E(ANGL)=39.358 | | E(DIHE)=14.746 E(IMPR)=10.310 E(VDW )=19.923 E(ELEC)=56.214 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=9.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9801.301 E(kin)=11174.427 temperature=401.372 | | Etotal =-20975.729 grad(E)=31.276 E(BOND)=3773.068 E(ANGL)=2945.179 | | E(DIHE)=3911.471 E(IMPR)=527.106 E(VDW )=1256.604 E(ELEC)=-33475.598 | | E(HARM)=0.000 E(CDIH)=17.517 E(NCS )=0.000 E(NOE )=68.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.530 E(kin)=79.510 temperature=2.856 | | Etotal =160.321 grad(E)=0.228 E(BOND)=64.227 E(ANGL)=52.966 | | E(DIHE)=18.126 E(IMPR)=35.260 E(VDW )=45.584 E(ELEC)=102.266 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=9.852 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1173844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9943.442 E(kin)=11176.855 temperature=401.460 | | Etotal =-21120.297 grad(E)=30.782 E(BOND)=3695.919 E(ANGL)=2921.677 | | E(DIHE)=3907.061 E(IMPR)=562.177 E(VDW )=1193.758 E(ELEC)=-33493.193 | | E(HARM)=0.000 E(CDIH)=20.000 E(NCS )=0.000 E(NOE )=72.303 | | 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)=-9981.192 E(kin)=11130.667 temperature=399.801 | | Etotal =-21111.859 grad(E)=31.090 E(BOND)=3747.957 E(ANGL)=2905.863 | | E(DIHE)=3920.836 E(IMPR)=529.469 E(VDW )=1311.798 E(ELEC)=-33624.088 | | E(HARM)=0.000 E(CDIH)=19.613 E(NCS )=0.000 E(NOE )=76.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.374 E(kin)=46.233 temperature=1.661 | | Etotal =54.222 grad(E)=0.208 E(BOND)=53.522 E(ANGL)=42.431 | | E(DIHE)=8.826 E(IMPR)=21.109 E(VDW )=47.908 E(ELEC)=66.438 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=6.105 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9846.274 E(kin)=11163.487 temperature=400.979 | | Etotal =-21009.761 grad(E)=31.230 E(BOND)=3766.790 E(ANGL)=2935.350 | | E(DIHE)=3913.812 E(IMPR)=527.697 E(VDW )=1270.402 E(ELEC)=-33512.720 | | E(HARM)=0.000 E(CDIH)=18.041 E(NCS )=0.000 E(NOE )=70.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=194.774 E(kin)=75.065 temperature=2.696 | | Etotal =153.254 grad(E)=0.237 E(BOND)=62.675 E(ANGL)=53.329 | | E(DIHE)=16.803 E(IMPR)=32.325 E(VDW )=51.995 E(ELEC)=114.374 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=9.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : 0.01813 0.01037 -0.04632 ang. mom. [amu A/ps] : 38464.21178-364134.29534 309838.37932 kin. ener. [Kcal/mol] : 1.44073 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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)=-10465.042 E(kin)=10405.891 temperature=373.767 | | Etotal =-20870.933 grad(E)=30.692 E(BOND)=3642.801 E(ANGL)=2999.289 | | E(DIHE)=3907.061 E(IMPR)=787.048 E(VDW )=1193.758 E(ELEC)=-33493.193 | | E(HARM)=0.000 E(CDIH)=20.000 E(NCS )=0.000 E(NOE )=72.303 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1175960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11283.055 E(kin)=10401.803 temperature=373.621 | | Etotal =-21684.858 grad(E)=29.864 E(BOND)=3574.024 E(ANGL)=2696.443 | | E(DIHE)=3935.884 E(IMPR)=507.329 E(VDW )=1264.371 E(ELEC)=-33764.092 | | E(HARM)=0.000 E(CDIH)=24.579 E(NCS )=0.000 E(NOE )=76.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10965.897 E(kin)=10539.694 temperature=378.574 | | Etotal =-21505.591 grad(E)=30.021 E(BOND)=3575.133 E(ANGL)=2745.387 | | E(DIHE)=3920.848 E(IMPR)=557.212 E(VDW )=1209.149 E(ELEC)=-33608.576 | | E(HARM)=0.000 E(CDIH)=18.061 E(NCS )=0.000 E(NOE )=77.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=258.484 E(kin)=79.305 temperature=2.849 | | Etotal =224.195 grad(E)=0.286 E(BOND)=57.499 E(ANGL)=70.701 | | E(DIHE)=10.070 E(IMPR)=57.540 E(VDW )=30.918 E(ELEC)=104.711 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=5.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1176127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11476.706 E(kin)=10451.742 temperature=375.414 | | Etotal =-21928.448 grad(E)=29.576 E(BOND)=3566.105 E(ANGL)=2692.026 | | E(DIHE)=3907.903 E(IMPR)=529.806 E(VDW )=1201.336 E(ELEC)=-33926.865 | | E(HARM)=0.000 E(CDIH)=16.655 E(NCS )=0.000 E(NOE )=84.586 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11339.573 E(kin)=10464.973 temperature=375.890 | | Etotal =-21804.546 grad(E)=29.781 E(BOND)=3548.859 E(ANGL)=2738.600 | | E(DIHE)=3915.919 E(IMPR)=521.333 E(VDW )=1253.339 E(ELEC)=-33875.492 | | E(HARM)=0.000 E(CDIH)=18.166 E(NCS )=0.000 E(NOE )=74.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.859 E(kin)=57.825 temperature=2.077 | | Etotal =101.404 grad(E)=0.264 E(BOND)=49.712 E(ANGL)=44.424 | | E(DIHE)=12.287 E(IMPR)=12.850 E(VDW )=34.822 E(ELEC)=68.676 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=6.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11152.735 E(kin)=10502.334 temperature=377.232 | | Etotal =-21655.069 grad(E)=29.901 E(BOND)=3561.996 E(ANGL)=2741.993 | | E(DIHE)=3918.383 E(IMPR)=539.272 E(VDW )=1231.244 E(ELEC)=-33742.034 | | E(HARM)=0.000 E(CDIH)=18.113 E(NCS )=0.000 E(NOE )=75.963 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=266.539 E(kin)=78.818 temperature=2.831 | | Etotal =229.383 grad(E)=0.300 E(BOND)=55.329 E(ANGL)=59.140 | | E(DIHE)=11.501 E(IMPR)=45.385 E(VDW )=39.654 E(ELEC)=160.160 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=6.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1178228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11753.100 E(kin)=10451.583 temperature=375.409 | | Etotal =-22204.682 grad(E)=29.345 E(BOND)=3530.493 E(ANGL)=2678.131 | | E(DIHE)=3882.206 E(IMPR)=491.431 E(VDW )=1250.809 E(ELEC)=-34108.616 | | E(HARM)=0.000 E(CDIH)=12.668 E(NCS )=0.000 E(NOE )=58.196 | | 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)=-11604.175 E(kin)=10473.910 temperature=376.211 | | Etotal =-22078.085 grad(E)=29.601 E(BOND)=3522.376 E(ANGL)=2683.078 | | E(DIHE)=3879.368 E(IMPR)=517.413 E(VDW )=1283.078 E(ELEC)=-34046.123 | | E(HARM)=0.000 E(CDIH)=16.876 E(NCS )=0.000 E(NOE )=65.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.388 E(kin)=48.733 temperature=1.750 | | Etotal =112.755 grad(E)=0.184 E(BOND)=37.273 E(ANGL)=49.366 | | E(DIHE)=12.968 E(IMPR)=13.433 E(VDW )=30.388 E(ELEC)=65.602 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=7.785 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11303.215 E(kin)=10492.859 temperature=376.891 | | Etotal =-21796.074 grad(E)=29.801 E(BOND)=3548.789 E(ANGL)=2722.355 | | E(DIHE)=3905.378 E(IMPR)=531.986 E(VDW )=1248.522 E(ELEC)=-33843.397 | | E(HARM)=0.000 E(CDIH)=17.701 E(NCS )=0.000 E(NOE )=72.592 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=309.963 E(kin)=71.503 temperature=2.568 | | Etotal =281.213 grad(E)=0.302 E(BOND)=53.411 E(ANGL)=62.573 | | E(DIHE)=21.966 E(IMPR)=39.237 E(VDW )=44.195 E(ELEC)=197.698 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=8.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1180688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11689.518 E(kin)=10526.136 temperature=378.087 | | Etotal =-22215.654 grad(E)=29.418 E(BOND)=3516.597 E(ANGL)=2748.871 | | E(DIHE)=3896.461 E(IMPR)=499.211 E(VDW )=1353.325 E(ELEC)=-34310.328 | | E(HARM)=0.000 E(CDIH)=20.311 E(NCS )=0.000 E(NOE )=59.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11678.946 E(kin)=10433.927 temperature=374.775 | | Etotal =-22112.873 grad(E)=29.572 E(BOND)=3522.348 E(ANGL)=2674.371 | | E(DIHE)=3892.572 E(IMPR)=516.813 E(VDW )=1404.788 E(ELEC)=-34206.549 | | E(HARM)=0.000 E(CDIH)=16.667 E(NCS )=0.000 E(NOE )=66.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.130 E(kin)=46.582 temperature=1.673 | | Etotal =52.574 grad(E)=0.144 E(BOND)=55.610 E(ANGL)=45.894 | | E(DIHE)=11.733 E(IMPR)=15.076 E(VDW )=47.354 E(ELEC)=42.937 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=5.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11397.148 E(kin)=10478.126 temperature=376.362 | | Etotal =-21875.274 grad(E)=29.744 E(BOND)=3542.179 E(ANGL)=2710.359 | | E(DIHE)=3902.177 E(IMPR)=528.193 E(VDW )=1287.589 E(ELEC)=-33934.185 | | E(HARM)=0.000 E(CDIH)=17.442 E(NCS )=0.000 E(NOE )=70.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=314.532 E(kin)=70.910 temperature=2.547 | | Etotal =280.748 grad(E)=0.289 E(BOND)=55.171 E(ANGL)=62.409 | | E(DIHE)=20.665 E(IMPR)=35.421 E(VDW )=81.265 E(ELEC)=233.456 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=8.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : 0.02076 0.02720 -0.01557 ang. mom. [amu A/ps] : -16077.39593 116046.37293-188952.32258 kin. ener. [Kcal/mol] : 0.78865 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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)=-12237.824 E(kin)=9753.374 temperature=350.330 | | Etotal =-21991.198 grad(E)=29.371 E(BOND)=3465.146 E(ANGL)=2825.094 | | E(DIHE)=3896.461 E(IMPR)=698.896 E(VDW )=1353.325 E(ELEC)=-34310.328 | | E(HARM)=0.000 E(CDIH)=20.311 E(NCS )=0.000 E(NOE )=59.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1184072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12995.035 E(kin)=9810.170 temperature=352.370 | | Etotal =-22805.204 grad(E)=28.554 E(BOND)=3405.940 E(ANGL)=2581.065 | | E(DIHE)=3884.229 E(IMPR)=493.260 E(VDW )=1419.516 E(ELEC)=-34667.728 | | E(HARM)=0.000 E(CDIH)=20.070 E(NCS )=0.000 E(NOE )=58.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12669.467 E(kin)=9837.942 temperature=353.367 | | Etotal =-22507.409 grad(E)=28.874 E(BOND)=3387.771 E(ANGL)=2625.849 | | E(DIHE)=3902.870 E(IMPR)=547.818 E(VDW )=1397.665 E(ELEC)=-34459.649 | | E(HARM)=0.000 E(CDIH)=17.288 E(NCS )=0.000 E(NOE )=72.978 | | 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)=224.401 E(kin)=46.923 temperature=1.685 | | Etotal =202.899 grad(E)=0.222 E(BOND)=57.125 E(ANGL)=50.842 | | E(DIHE)=13.604 E(IMPR)=47.539 E(VDW )=71.508 E(ELEC)=174.100 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=7.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1184860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13114.194 E(kin)=9700.825 temperature=348.442 | | Etotal =-22815.019 grad(E)=28.654 E(BOND)=3461.252 E(ANGL)=2548.801 | | E(DIHE)=3919.961 E(IMPR)=504.000 E(VDW )=1332.407 E(ELEC)=-34677.301 | | E(HARM)=0.000 E(CDIH)=23.591 E(NCS )=0.000 E(NOE )=72.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13103.289 E(kin)=9755.957 temperature=350.423 | | Etotal =-22859.247 grad(E)=28.569 E(BOND)=3341.494 E(ANGL)=2545.284 | | E(DIHE)=3907.838 E(IMPR)=517.318 E(VDW )=1422.778 E(ELEC)=-34674.471 | | E(HARM)=0.000 E(CDIH)=17.460 E(NCS )=0.000 E(NOE )=63.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.726 E(kin)=37.656 temperature=1.353 | | Etotal =40.598 grad(E)=0.098 E(BOND)=53.817 E(ANGL)=33.669 | | E(DIHE)=7.596 E(IMPR)=13.679 E(VDW )=51.598 E(ELEC)=90.284 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=4.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12886.378 E(kin)=9796.950 temperature=351.895 | | Etotal =-22683.328 grad(E)=28.721 E(BOND)=3364.633 E(ANGL)=2585.567 | | E(DIHE)=3905.354 E(IMPR)=532.568 E(VDW )=1410.222 E(ELEC)=-34567.060 | | E(HARM)=0.000 E(CDIH)=17.374 E(NCS )=0.000 E(NOE )=68.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=270.292 E(kin)=59.078 temperature=2.122 | | Etotal =228.813 grad(E)=0.230 E(BOND)=60.126 E(ANGL)=59.008 | | E(DIHE)=11.294 E(IMPR)=38.159 E(VDW )=63.604 E(ELEC)=175.408 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=8.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1186624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13186.449 E(kin)=9825.493 temperature=352.920 | | Etotal =-23011.942 grad(E)=28.457 E(BOND)=3398.451 E(ANGL)=2519.220 | | E(DIHE)=3909.882 E(IMPR)=509.563 E(VDW )=1553.694 E(ELEC)=-34984.860 | | E(HARM)=0.000 E(CDIH)=12.619 E(NCS )=0.000 E(NOE )=69.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13153.372 E(kin)=9755.935 temperature=350.422 | | Etotal =-22909.307 grad(E)=28.595 E(BOND)=3342.151 E(ANGL)=2545.277 | | E(DIHE)=3911.228 E(IMPR)=500.721 E(VDW )=1455.556 E(ELEC)=-34757.652 | | E(HARM)=0.000 E(CDIH)=16.232 E(NCS )=0.000 E(NOE )=77.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.334 E(kin)=31.006 temperature=1.114 | | Etotal =46.369 grad(E)=0.064 E(BOND)=52.486 E(ANGL)=50.077 | | E(DIHE)=11.149 E(IMPR)=8.162 E(VDW )=71.939 E(ELEC)=109.018 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=8.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12975.376 E(kin)=9783.278 temperature=351.404 | | Etotal =-22758.654 grad(E)=28.679 E(BOND)=3357.139 E(ANGL)=2572.137 | | E(DIHE)=3907.312 E(IMPR)=521.952 E(VDW )=1425.333 E(ELEC)=-34630.591 | | E(HARM)=0.000 E(CDIH)=16.994 E(NCS )=0.000 E(NOE )=71.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=255.022 E(kin)=54.965 temperature=1.974 | | Etotal =216.722 grad(E)=0.200 E(BOND)=58.657 E(ANGL)=59.312 | | E(DIHE)=11.581 E(IMPR)=34.904 E(VDW )=69.848 E(ELEC)=180.405 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=9.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1189372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13264.609 E(kin)=9802.012 temperature=352.077 | | Etotal =-23066.621 grad(E)=28.515 E(BOND)=3327.561 E(ANGL)=2539.157 | | E(DIHE)=3902.499 E(IMPR)=497.509 E(VDW )=1489.842 E(ELEC)=-34905.235 | | E(HARM)=0.000 E(CDIH)=18.125 E(NCS )=0.000 E(NOE )=63.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13271.691 E(kin)=9753.532 temperature=350.336 | | Etotal =-23025.223 grad(E)=28.512 E(BOND)=3337.933 E(ANGL)=2534.859 | | E(DIHE)=3914.519 E(IMPR)=499.111 E(VDW )=1523.549 E(ELEC)=-34925.804 | | E(HARM)=0.000 E(CDIH)=15.785 E(NCS )=0.000 E(NOE )=74.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.139 E(kin)=49.040 temperature=1.761 | | Etotal =44.160 grad(E)=0.123 E(BOND)=49.463 E(ANGL)=21.423 | | E(DIHE)=8.624 E(IMPR)=17.430 E(VDW )=40.558 E(ELEC)=52.374 | | E(HARM)=0.000 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=10.339 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13049.455 E(kin)=9775.842 temperature=351.137 | | Etotal =-22825.296 grad(E)=28.638 E(BOND)=3352.337 E(ANGL)=2562.817 | | E(DIHE)=3909.114 E(IMPR)=516.242 E(VDW )=1449.887 E(ELEC)=-34704.394 | | E(HARM)=0.000 E(CDIH)=16.691 E(NCS )=0.000 E(NOE )=72.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=255.756 E(kin)=55.072 temperature=1.978 | | Etotal =221.444 grad(E)=0.198 E(BOND)=57.108 E(ANGL)=54.898 | | E(DIHE)=11.355 E(IMPR)=32.978 E(VDW )=76.675 E(ELEC)=203.558 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=9.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : -0.01626 -0.01709 0.03586 ang. mom. [amu A/ps] :-304182.10836-523182.19851 550491.57850 kin. ener. [Kcal/mol] : 1.02826 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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)=-13880.033 E(kin)=8962.134 temperature=321.909 | | Etotal =-22842.168 grad(E)=28.553 E(BOND)=3278.661 E(ANGL)=2613.506 | | E(DIHE)=3902.499 E(IMPR)=696.512 E(VDW )=1489.842 E(ELEC)=-34905.235 | | E(HARM)=0.000 E(CDIH)=18.125 E(NCS )=0.000 E(NOE )=63.922 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1192351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14567.906 E(kin)=9082.240 temperature=326.223 | | Etotal =-23650.146 grad(E)=27.668 E(BOND)=3182.174 E(ANGL)=2385.266 | | E(DIHE)=3905.033 E(IMPR)=469.933 E(VDW )=1472.640 E(ELEC)=-35156.357 | | E(HARM)=0.000 E(CDIH)=15.812 E(NCS )=0.000 E(NOE )=75.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14296.953 E(kin)=9133.845 temperature=328.077 | | Etotal =-23430.798 grad(E)=28.046 E(BOND)=3216.065 E(ANGL)=2445.586 | | E(DIHE)=3908.985 E(IMPR)=517.316 E(VDW )=1446.753 E(ELEC)=-35048.562 | | E(HARM)=0.000 E(CDIH)=14.149 E(NCS )=0.000 E(NOE )=68.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=232.759 E(kin)=62.892 temperature=2.259 | | Etotal =204.203 grad(E)=0.229 E(BOND)=69.307 E(ANGL)=50.105 | | E(DIHE)=4.849 E(IMPR)=51.203 E(VDW )=40.038 E(ELEC)=87.563 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=6.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1192165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14624.841 E(kin)=9082.772 temperature=326.243 | | Etotal =-23707.613 grad(E)=27.705 E(BOND)=3134.307 E(ANGL)=2397.495 | | E(DIHE)=3922.049 E(IMPR)=456.612 E(VDW )=1509.914 E(ELEC)=-35220.780 | | E(HARM)=0.000 E(CDIH)=15.053 E(NCS )=0.000 E(NOE )=77.737 | | 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)=-14598.547 E(kin)=9055.490 temperature=325.263 | | Etotal =-23654.037 grad(E)=27.807 E(BOND)=3170.786 E(ANGL)=2398.747 | | E(DIHE)=3914.629 E(IMPR)=484.457 E(VDW )=1532.628 E(ELEC)=-35237.969 | | E(HARM)=0.000 E(CDIH)=16.773 E(NCS )=0.000 E(NOE )=65.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.073 E(kin)=39.868 temperature=1.432 | | Etotal =42.119 grad(E)=0.151 E(BOND)=45.906 E(ANGL)=35.427 | | E(DIHE)=15.060 E(IMPR)=19.603 E(VDW )=39.198 E(ELEC)=63.122 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=6.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14447.750 E(kin)=9094.668 temperature=326.670 | | Etotal =-23542.418 grad(E)=27.926 E(BOND)=3193.426 E(ANGL)=2422.166 | | E(DIHE)=3911.807 E(IMPR)=500.886 E(VDW )=1489.690 E(ELEC)=-35143.266 | | E(HARM)=0.000 E(CDIH)=15.461 E(NCS )=0.000 E(NOE )=67.412 | | 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 100 steps ----------------------- | E(kin)+E(total)=223.587 E(kin)=65.630 temperature=2.357 | | Etotal =184.920 grad(E)=0.228 E(BOND)=62.992 E(ANGL)=49.308 | | E(DIHE)=11.538 E(IMPR)=42.106 E(VDW )=58.424 E(ELEC)=121.633 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=6.772 | | 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 1193959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14809.304 E(kin)=9107.807 temperature=327.142 | | Etotal =-23917.111 grad(E)=27.791 E(BOND)=3185.841 E(ANGL)=2374.452 | | E(DIHE)=3916.321 E(IMPR)=480.896 E(VDW )=1464.333 E(ELEC)=-35409.303 | | E(HARM)=0.000 E(CDIH)=17.231 E(NCS )=0.000 E(NOE )=53.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14707.687 E(kin)=9073.161 temperature=325.897 | | Etotal =-23780.849 grad(E)=27.709 E(BOND)=3167.561 E(ANGL)=2370.242 | | E(DIHE)=3918.981 E(IMPR)=454.615 E(VDW )=1472.705 E(ELEC)=-35248.260 | | E(HARM)=0.000 E(CDIH)=18.033 E(NCS )=0.000 E(NOE )=65.275 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.500 E(kin)=42.244 temperature=1.517 | | Etotal =67.115 grad(E)=0.154 E(BOND)=44.221 E(ANGL)=18.552 | | E(DIHE)=8.664 E(IMPR)=9.560 E(VDW )=28.358 E(ELEC)=74.331 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=11.416 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14534.396 E(kin)=9087.499 temperature=326.412 | | Etotal =-23621.895 grad(E)=27.854 E(BOND)=3184.804 E(ANGL)=2404.858 | | E(DIHE)=3914.198 E(IMPR)=485.463 E(VDW )=1484.028 E(ELEC)=-35178.264 | | E(HARM)=0.000 E(CDIH)=16.318 E(NCS )=0.000 E(NOE )=66.699 | | 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)=221.433 E(kin)=59.742 temperature=2.146 | | Etotal =192.176 grad(E)=0.230 E(BOND)=58.701 E(ANGL)=48.319 | | E(DIHE)=11.190 E(IMPR)=41.088 E(VDW )=51.066 E(ELEC)=118.972 | | E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=8.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1197183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15005.487 E(kin)=9153.830 temperature=328.795 | | Etotal =-24159.316 grad(E)=27.444 E(BOND)=3134.705 E(ANGL)=2334.493 | | E(DIHE)=3885.591 E(IMPR)=469.342 E(VDW )=1659.523 E(ELEC)=-35726.739 | | E(HARM)=0.000 E(CDIH)=13.013 E(NCS )=0.000 E(NOE )=70.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14910.861 E(kin)=9072.967 temperature=325.890 | | Etotal =-23983.829 grad(E)=27.567 E(BOND)=3160.453 E(ANGL)=2364.495 | | E(DIHE)=3899.043 E(IMPR)=487.980 E(VDW )=1543.788 E(ELEC)=-35525.521 | | E(HARM)=0.000 E(CDIH)=14.808 E(NCS )=0.000 E(NOE )=71.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.499 E(kin)=51.754 temperature=1.859 | | Etotal =69.738 grad(E)=0.169 E(BOND)=47.393 E(ANGL)=24.499 | | E(DIHE)=10.414 E(IMPR)=18.475 E(VDW )=68.822 E(ELEC)=121.611 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=11.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14628.512 E(kin)=9083.866 temperature=326.282 | | Etotal =-23712.378 grad(E)=27.782 E(BOND)=3178.716 E(ANGL)=2394.767 | | E(DIHE)=3910.410 E(IMPR)=486.092 E(VDW )=1498.968 E(ELEC)=-35265.078 | | E(HARM)=0.000 E(CDIH)=15.941 E(NCS )=0.000 E(NOE )=67.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=252.586 E(kin)=58.190 temperature=2.090 | | Etotal =231.249 grad(E)=0.250 E(BOND)=57.071 E(ANGL)=46.974 | | E(DIHE)=12.809 E(IMPR)=36.779 E(VDW )=61.722 E(ELEC)=192.154 | | E(HARM)=0.000 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=9.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : 0.01798 0.01521 0.02079 ang. mom. [amu A/ps] : 191566.67587 -22952.45179-167081.76864 kin. ener. [Kcal/mol] : 0.55072 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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)=-15738.627 E(kin)=8218.203 temperature=295.188 | | Etotal =-23956.830 grad(E)=27.565 E(BOND)=3087.859 E(ANGL)=2401.009 | | E(DIHE)=3885.591 E(IMPR)=652.159 E(VDW )=1659.523 E(ELEC)=-35726.739 | | E(HARM)=0.000 E(CDIH)=13.013 E(NCS )=0.000 E(NOE )=70.755 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1201059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16233.987 E(kin)=8358.625 temperature=300.232 | | Etotal =-24592.611 grad(E)=27.079 E(BOND)=3026.155 E(ANGL)=2234.784 | | E(DIHE)=3905.551 E(IMPR)=455.452 E(VDW )=1541.505 E(ELEC)=-35853.202 | | E(HARM)=0.000 E(CDIH)=26.819 E(NCS )=0.000 E(NOE )=70.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15993.700 E(kin)=8415.372 temperature=302.270 | | Etotal =-24409.072 grad(E)=27.053 E(BOND)=3050.119 E(ANGL)=2289.370 | | E(DIHE)=3884.831 E(IMPR)=481.292 E(VDW )=1558.419 E(ELEC)=-35760.403 | | E(HARM)=0.000 E(CDIH)=16.283 E(NCS )=0.000 E(NOE )=71.018 | | 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)=159.566 E(kin)=42.100 temperature=1.512 | | Etotal =155.851 grad(E)=0.197 E(BOND)=42.082 E(ANGL)=35.380 | | E(DIHE)=12.847 E(IMPR)=37.404 E(VDW )=39.361 E(ELEC)=62.343 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=2.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1200233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16433.213 E(kin)=8375.732 temperature=300.847 | | Etotal =-24808.945 grad(E)=26.660 E(BOND)=2916.670 E(ANGL)=2222.591 | | E(DIHE)=3915.681 E(IMPR)=452.680 E(VDW )=1567.234 E(ELEC)=-35970.002 | | E(HARM)=0.000 E(CDIH)=14.970 E(NCS )=0.000 E(NOE )=71.232 | | 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)=-16373.580 E(kin)=8376.823 temperature=300.886 | | Etotal =-24750.403 grad(E)=26.726 E(BOND)=3004.443 E(ANGL)=2227.538 | | E(DIHE)=3920.052 E(IMPR)=442.127 E(VDW )=1569.835 E(ELEC)=-36000.264 | | E(HARM)=0.000 E(CDIH)=16.328 E(NCS )=0.000 E(NOE )=69.538 | | 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)=57.263 E(kin)=40.801 temperature=1.466 | | Etotal =54.111 grad(E)=0.171 E(BOND)=43.001 E(ANGL)=28.264 | | E(DIHE)=11.782 E(IMPR)=7.734 E(VDW )=23.386 E(ELEC)=44.312 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=4.133 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16183.640 E(kin)=8396.098 temperature=301.578 | | Etotal =-24579.738 grad(E)=26.889 E(BOND)=3027.281 E(ANGL)=2258.454 | | E(DIHE)=3902.442 E(IMPR)=461.709 E(VDW )=1564.127 E(ELEC)=-35880.334 | | E(HARM)=0.000 E(CDIH)=16.305 E(NCS )=0.000 E(NOE )=70.278 | | E(COUP)=0.000 E(CARB)=0.000 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)=224.605 E(kin)=45.718 temperature=1.642 | | Etotal =206.726 grad(E)=0.247 E(BOND)=48.286 E(ANGL)=44.510 | | E(DIHE)=21.496 E(IMPR)=33.360 E(VDW )=32.874 E(ELEC)=131.561 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=3.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1202025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16686.319 E(kin)=8315.748 temperature=298.692 | | Etotal =-25002.066 grad(E)=26.582 E(BOND)=2987.284 E(ANGL)=2216.937 | | E(DIHE)=3914.607 E(IMPR)=450.140 E(VDW )=1769.666 E(ELEC)=-36442.879 | | E(HARM)=0.000 E(CDIH)=16.920 E(NCS )=0.000 E(NOE )=85.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16534.440 E(kin)=8381.960 temperature=301.070 | | Etotal =-24916.400 grad(E)=26.607 E(BOND)=3002.283 E(ANGL)=2208.000 | | E(DIHE)=3911.490 E(IMPR)=456.394 E(VDW )=1725.804 E(ELEC)=-36309.933 | | E(HARM)=0.000 E(CDIH)=13.727 E(NCS )=0.000 E(NOE )=75.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.942 E(kin)=40.893 temperature=1.469 | | Etotal =111.378 grad(E)=0.146 E(BOND)=29.111 E(ANGL)=30.175 | | E(DIHE)=7.229 E(IMPR)=15.689 E(VDW )=69.869 E(ELEC)=156.748 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=9.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16300.573 E(kin)=8391.385 temperature=301.409 | | Etotal =-24691.958 grad(E)=26.795 E(BOND)=3018.948 E(ANGL)=2241.636 | | E(DIHE)=3905.458 E(IMPR)=459.938 E(VDW )=1618.019 E(ELEC)=-36023.534 | | E(HARM)=0.000 E(CDIH)=15.446 E(NCS )=0.000 E(NOE )=72.130 | | 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 150 steps ----------------------- | E(kin)+E(total)=253.459 E(kin)=44.668 temperature=1.604 | | Etotal =240.442 grad(E)=0.256 E(BOND)=44.449 E(ANGL)=46.797 | | E(DIHE)=18.538 E(IMPR)=28.814 E(VDW )=90.313 E(ELEC)=246.458 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=6.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1204409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1204993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1205553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1206779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16642.940 E(kin)=8372.939 temperature=300.746 | | Etotal =-25015.879 grad(E)=26.353 E(BOND)=2984.971 E(ANGL)=2252.223 | | E(DIHE)=3905.315 E(IMPR)=469.344 E(VDW )=1744.249 E(ELEC)=-36462.569 | | E(HARM)=0.000 E(CDIH)=14.176 E(NCS )=0.000 E(NOE )=76.411 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16659.606 E(kin)=8347.593 temperature=299.836 | | Etotal =-25007.198 grad(E)=26.477 E(BOND)=2999.824 E(ANGL)=2237.217 | | E(DIHE)=3917.676 E(IMPR)=470.425 E(VDW )=1811.875 E(ELEC)=-36531.704 | | E(HARM)=0.000 E(CDIH)=13.664 E(NCS )=0.000 E(NOE )=73.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.310 E(kin)=35.607 temperature=1.279 | | Etotal =39.371 grad(E)=0.176 E(BOND)=32.280 E(ANGL)=25.739 | | E(DIHE)=6.015 E(IMPR)=12.612 E(VDW )=40.198 E(ELEC)=52.262 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=4.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16390.331 E(kin)=8380.437 temperature=301.016 | | Etotal =-24770.768 grad(E)=26.716 E(BOND)=3014.167 E(ANGL)=2240.531 | | E(DIHE)=3908.513 E(IMPR)=462.560 E(VDW )=1666.483 E(ELEC)=-36150.576 | | E(HARM)=0.000 E(CDIH)=15.001 E(NCS )=0.000 E(NOE )=72.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=269.173 E(kin)=46.615 temperature=1.674 | | Etotal =249.760 grad(E)=0.275 E(BOND)=42.554 E(ANGL)=42.564 | | E(DIHE)=17.169 E(IMPR)=26.136 E(VDW )=116.480 E(ELEC)=307.666 | | E(HARM)=0.000 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=6.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : 0.01029 0.00043 -0.02262 ang. mom. [amu A/ps] : 56517.47433-409289.68500 277694.82733 kin. ener. [Kcal/mol] : 0.34473 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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)=-17183.640 E(kin)=7664.066 temperature=275.284 | | Etotal =-24847.706 grad(E)=26.530 E(BOND)=2940.868 E(ANGL)=2320.046 | | E(DIHE)=3905.315 E(IMPR)=613.797 E(VDW )=1744.249 E(ELEC)=-36462.569 | | E(HARM)=0.000 E(CDIH)=14.176 E(NCS )=0.000 E(NOE )=76.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1207476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1207576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1207780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17958.867 E(kin)=7721.448 temperature=277.345 | | Etotal =-25680.315 grad(E)=25.823 E(BOND)=2877.647 E(ANGL)=2087.682 | | E(DIHE)=3922.785 E(IMPR)=480.220 E(VDW )=1821.380 E(ELEC)=-36962.640 | | E(HARM)=0.000 E(CDIH)=17.655 E(NCS )=0.000 E(NOE )=74.956 | | 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)=-17630.225 E(kin)=7752.858 temperature=278.474 | | Etotal =-25383.083 grad(E)=25.966 E(BOND)=2910.765 E(ANGL)=2155.242 | | E(DIHE)=3913.027 E(IMPR)=477.079 E(VDW )=1803.257 E(ELEC)=-36729.797 | | E(HARM)=0.000 E(CDIH)=16.429 E(NCS )=0.000 E(NOE )=70.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=229.618 E(kin)=52.991 temperature=1.903 | | Etotal =207.403 grad(E)=0.218 E(BOND)=41.535 E(ANGL)=49.326 | | E(DIHE)=6.872 E(IMPR)=29.469 E(VDW )=20.970 E(ELEC)=136.314 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=4.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1208277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1209448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1210178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18279.987 E(kin)=7747.669 temperature=278.287 | | Etotal =-26027.656 grad(E)=25.258 E(BOND)=2802.064 E(ANGL)=2015.227 | | E(DIHE)=3943.328 E(IMPR)=422.481 E(VDW )=1803.218 E(ELEC)=-37086.338 | | E(HARM)=0.000 E(CDIH)=14.486 E(NCS )=0.000 E(NOE )=57.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18131.413 E(kin)=7695.531 temperature=276.415 | | Etotal =-25826.944 grad(E)=25.546 E(BOND)=2850.198 E(ANGL)=2064.486 | | E(DIHE)=3937.010 E(IMPR)=431.806 E(VDW )=1797.906 E(ELEC)=-36995.885 | | E(HARM)=0.000 E(CDIH)=14.006 E(NCS )=0.000 E(NOE )=73.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.374 E(kin)=42.229 temperature=1.517 | | Etotal =75.021 grad(E)=0.105 E(BOND)=48.479 E(ANGL)=30.387 | | E(DIHE)=8.566 E(IMPR)=14.503 E(VDW )=12.174 E(ELEC)=55.319 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=6.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17880.819 E(kin)=7724.195 temperature=277.444 | | Etotal =-25605.014 grad(E)=25.756 E(BOND)=2880.482 E(ANGL)=2109.864 | | E(DIHE)=3925.018 E(IMPR)=454.442 E(VDW )=1800.581 E(ELEC)=-36862.841 | | E(HARM)=0.000 E(CDIH)=15.218 E(NCS )=0.000 E(NOE )=72.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=302.046 E(kin)=55.833 temperature=2.005 | | Etotal =271.248 grad(E)=0.271 E(BOND)=54.358 E(ANGL)=61.134 | | E(DIHE)=14.286 E(IMPR)=32.431 E(VDW )=17.353 E(ELEC)=168.883 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=5.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1211326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1212334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1213760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1215434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18360.173 E(kin)=7642.246 temperature=274.501 | | Etotal =-26002.418 grad(E)=25.535 E(BOND)=2894.021 E(ANGL)=2070.191 | | E(DIHE)=3909.167 E(IMPR)=415.252 E(VDW )=1981.512 E(ELEC)=-37361.005 | | E(HARM)=0.000 E(CDIH)=15.007 E(NCS )=0.000 E(NOE )=73.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18288.181 E(kin)=7664.237 temperature=275.290 | | Etotal =-25952.418 grad(E)=25.468 E(BOND)=2850.812 E(ANGL)=2052.546 | | E(DIHE)=3925.816 E(IMPR)=431.183 E(VDW )=1874.768 E(ELEC)=-37170.248 | | E(HARM)=0.000 E(CDIH)=17.267 E(NCS )=0.000 E(NOE )=65.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.109 E(kin)=41.677 temperature=1.497 | | Etotal =55.563 grad(E)=0.118 E(BOND)=51.127 E(ANGL)=19.223 | | E(DIHE)=13.116 E(IMPR)=10.922 E(VDW )=61.350 E(ELEC)=94.346 | | E(HARM)=0.000 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=4.218 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18016.606 E(kin)=7704.209 temperature=276.726 | | Etotal =-25720.815 grad(E)=25.660 E(BOND)=2870.592 E(ANGL)=2090.758 | | E(DIHE)=3925.284 E(IMPR)=446.689 E(VDW )=1825.310 E(ELEC)=-36965.310 | | E(HARM)=0.000 E(CDIH)=15.901 E(NCS )=0.000 E(NOE )=69.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=313.115 E(kin)=58.788 temperature=2.112 | | Etotal =277.307 grad(E)=0.269 E(BOND)=55.107 E(ANGL)=57.834 | | E(DIHE)=13.912 E(IMPR)=29.346 E(VDW )=51.753 E(ELEC)=207.319 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=6.010 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1216692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1219555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18444.649 E(kin)=7719.887 temperature=277.289 | | Etotal =-26164.536 grad(E)=25.363 E(BOND)=2902.159 E(ANGL)=1985.380 | | E(DIHE)=3903.019 E(IMPR)=453.408 E(VDW )=2109.550 E(ELEC)=-37600.718 | | E(HARM)=0.000 E(CDIH)=14.355 E(NCS )=0.000 E(NOE )=68.311 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18376.751 E(kin)=7667.951 temperature=275.424 | | Etotal =-26044.702 grad(E)=25.417 E(BOND)=2860.906 E(ANGL)=2053.298 | | E(DIHE)=3897.729 E(IMPR)=436.910 E(VDW )=2070.829 E(ELEC)=-37453.852 | | E(HARM)=0.000 E(CDIH)=15.873 E(NCS )=0.000 E(NOE )=73.606 | | 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)=32.884 E(kin)=38.076 temperature=1.368 | | Etotal =55.211 grad(E)=0.111 E(BOND)=48.368 E(ANGL)=33.202 | | E(DIHE)=7.359 E(IMPR)=21.622 E(VDW )=78.554 E(ELEC)=115.204 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=9.592 | | 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)=-18106.642 E(kin)=7695.144 temperature=276.401 | | Etotal =-25801.787 grad(E)=25.599 E(BOND)=2868.170 E(ANGL)=2081.393 | | E(DIHE)=3918.396 E(IMPR)=444.244 E(VDW )=1886.690 E(ELEC)=-37087.445 | | E(HARM)=0.000 E(CDIH)=15.894 E(NCS )=0.000 E(NOE )=70.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=313.242 E(kin)=56.577 temperature=2.032 | | Etotal =279.474 grad(E)=0.261 E(BOND)=53.666 E(ANGL)=55.202 | | E(DIHE)=17.352 E(IMPR)=27.941 E(VDW )=121.876 E(ELEC)=283.382 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=7.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : 0.01786 -0.04343 -0.02075 ang. mom. [amu A/ps] : -31431.88347 492256.74385 66905.88137 kin. ener. [Kcal/mol] : 1.47123 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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)=-18981.965 E(kin)=7028.612 temperature=252.460 | | Etotal =-26010.576 grad(E)=25.724 E(BOND)=2862.539 E(ANGL)=2045.752 | | E(DIHE)=3903.019 E(IMPR)=586.616 E(VDW )=2109.550 E(ELEC)=-37600.718 | | E(HARM)=0.000 E(CDIH)=14.355 E(NCS )=0.000 E(NOE )=68.311 | | 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 1220669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1220645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1220970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19773.656 E(kin)=6993.012 temperature=251.181 | | Etotal =-26766.667 grad(E)=24.765 E(BOND)=2783.309 E(ANGL)=1926.692 | | E(DIHE)=3928.399 E(IMPR)=404.193 E(VDW )=2013.358 E(ELEC)=-37896.622 | | E(HARM)=0.000 E(CDIH)=13.590 E(NCS )=0.000 E(NOE )=60.412 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19504.319 E(kin)=7055.585 temperature=253.428 | | Etotal =-26559.905 grad(E)=25.038 E(BOND)=2755.284 E(ANGL)=1948.157 | | E(DIHE)=3915.541 E(IMPR)=433.043 E(VDW )=2049.623 E(ELEC)=-37751.256 | | E(HARM)=0.000 E(CDIH)=15.243 E(NCS )=0.000 E(NOE )=74.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=242.121 E(kin)=65.118 temperature=2.339 | | Etotal =191.293 grad(E)=0.253 E(BOND)=54.331 E(ANGL)=32.899 | | E(DIHE)=8.349 E(IMPR)=40.529 E(VDW )=41.240 E(ELEC)=79.767 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=5.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1221318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1221772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1221946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19922.499 E(kin)=6979.291 temperature=250.688 | | Etotal =-26901.790 grad(E)=24.574 E(BOND)=2760.355 E(ANGL)=1873.075 | | E(DIHE)=3907.419 E(IMPR)=412.494 E(VDW )=2004.524 E(ELEC)=-37946.332 | | E(HARM)=0.000 E(CDIH)=12.772 E(NCS )=0.000 E(NOE )=73.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19851.892 E(kin)=6978.417 temperature=250.657 | | Etotal =-26830.309 grad(E)=24.704 E(BOND)=2714.735 E(ANGL)=1900.123 | | E(DIHE)=3921.683 E(IMPR)=418.953 E(VDW )=1975.009 E(ELEC)=-37837.551 | | E(HARM)=0.000 E(CDIH)=13.969 E(NCS )=0.000 E(NOE )=62.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.445 E(kin)=25.859 temperature=0.929 | | Etotal =42.128 grad(E)=0.107 E(BOND)=47.571 E(ANGL)=25.058 | | E(DIHE)=9.072 E(IMPR)=12.615 E(VDW )=27.499 E(ELEC)=62.384 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=5.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19678.106 E(kin)=7017.001 temperature=252.043 | | Etotal =-26695.107 grad(E)=24.871 E(BOND)=2735.010 E(ANGL)=1924.140 | | E(DIHE)=3918.612 E(IMPR)=425.998 E(VDW )=2012.316 E(ELEC)=-37794.404 | | E(HARM)=0.000 E(CDIH)=14.606 E(NCS )=0.000 E(NOE )=68.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=245.310 E(kin)=62.795 temperature=2.256 | | Etotal =193.555 grad(E)=0.256 E(BOND)=54.940 E(ANGL)=37.841 | | E(DIHE)=9.243 E(IMPR)=30.830 E(VDW )=51.189 E(ELEC)=83.600 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=7.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1222156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1222855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1223467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19991.389 E(kin)=6988.168 temperature=251.007 | | Etotal =-26979.557 grad(E)=24.452 E(BOND)=2727.374 E(ANGL)=1839.925 | | E(DIHE)=3919.463 E(IMPR)=424.694 E(VDW )=2037.187 E(ELEC)=-38015.164 | | E(HARM)=0.000 E(CDIH)=14.561 E(NCS )=0.000 E(NOE )=72.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19940.918 E(kin)=6968.175 temperature=250.289 | | Etotal =-26909.093 grad(E)=24.613 E(BOND)=2709.832 E(ANGL)=1881.190 | | E(DIHE)=3911.268 E(IMPR)=410.442 E(VDW )=2010.970 E(ELEC)=-37919.415 | | E(HARM)=0.000 E(CDIH)=12.698 E(NCS )=0.000 E(NOE )=73.923 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.947 E(kin)=29.639 temperature=1.065 | | Etotal =40.359 grad(E)=0.127 E(BOND)=42.717 E(ANGL)=34.902 | | E(DIHE)=4.335 E(IMPR)=13.954 E(VDW )=45.447 E(ELEC)=74.396 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=3.483 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19765.710 E(kin)=7000.726 temperature=251.458 | | Etotal =-26766.435 grad(E)=24.785 E(BOND)=2726.617 E(ANGL)=1909.823 | | E(DIHE)=3916.164 E(IMPR)=420.813 E(VDW )=2011.867 E(ELEC)=-37836.074 | | E(HARM)=0.000 E(CDIH)=13.970 E(NCS )=0.000 E(NOE )=70.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=235.954 E(kin)=58.749 temperature=2.110 | | Etotal =188.929 grad(E)=0.253 E(BOND)=52.549 E(ANGL)=42.078 | | E(DIHE)=8.672 E(IMPR)=27.429 E(VDW )=49.353 E(ELEC)=99.886 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=7.165 | | 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 1224091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1225235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19950.338 E(kin)=6966.782 temperature=250.239 | | Etotal =-26917.119 grad(E)=24.635 E(BOND)=2685.839 E(ANGL)=1901.092 | | E(DIHE)=3901.418 E(IMPR)=413.446 E(VDW )=2006.648 E(ELEC)=-37904.035 | | E(HARM)=0.000 E(CDIH)=12.142 E(NCS )=0.000 E(NOE )=66.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19956.454 E(kin)=6955.317 temperature=249.827 | | Etotal =-26911.770 grad(E)=24.611 E(BOND)=2700.522 E(ANGL)=1898.210 | | E(DIHE)=3908.183 E(IMPR)=421.049 E(VDW )=1987.449 E(ELEC)=-37905.180 | | E(HARM)=0.000 E(CDIH)=14.495 E(NCS )=0.000 E(NOE )=63.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.799 E(kin)=29.439 temperature=1.057 | | Etotal =33.211 grad(E)=0.180 E(BOND)=43.956 E(ANGL)=24.047 | | E(DIHE)=7.847 E(IMPR)=10.965 E(VDW )=26.139 E(ELEC)=52.690 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=2.525 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19813.396 E(kin)=6989.373 temperature=251.050 | | Etotal =-26802.769 grad(E)=24.741 E(BOND)=2720.093 E(ANGL)=1906.920 | | E(DIHE)=3914.169 E(IMPR)=420.872 E(VDW )=2005.763 E(ELEC)=-37853.351 | | E(HARM)=0.000 E(CDIH)=14.101 E(NCS )=0.000 E(NOE )=68.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=220.626 E(kin)=56.497 temperature=2.029 | | Etotal =176.088 grad(E)=0.248 E(BOND)=51.786 E(ANGL)=38.701 | | E(DIHE)=9.151 E(IMPR)=24.379 E(VDW )=45.928 E(ELEC)=95.249 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=6.999 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : 0.00641 -0.00353 0.00828 ang. mom. [amu A/ps] :-275891.88154-136691.61254-273740.61945 kin. ener. [Kcal/mol] : 0.06815 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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)=-20546.549 E(kin)=6220.159 temperature=223.421 | | Etotal =-26766.707 grad(E)=25.181 E(BOND)=2648.408 E(ANGL)=1961.331 | | E(DIHE)=3901.418 E(IMPR)=541.051 E(VDW )=2006.648 E(ELEC)=-37904.035 | | E(HARM)=0.000 E(CDIH)=12.142 E(NCS )=0.000 E(NOE )=66.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1227043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21334.561 E(kin)=6335.278 temperature=227.556 | | Etotal =-27669.839 grad(E)=23.799 E(BOND)=2630.604 E(ANGL)=1712.926 | | E(DIHE)=3914.728 E(IMPR)=398.559 E(VDW )=2033.063 E(ELEC)=-38442.278 | | E(HARM)=0.000 E(CDIH)=13.451 E(NCS )=0.000 E(NOE )=69.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21013.269 E(kin)=6362.118 temperature=228.520 | | Etotal =-27375.387 grad(E)=24.041 E(BOND)=2576.056 E(ANGL)=1807.129 | | E(DIHE)=3913.692 E(IMPR)=412.463 E(VDW )=1990.696 E(ELEC)=-38152.571 | | E(HARM)=0.000 E(CDIH)=14.272 E(NCS )=0.000 E(NOE )=62.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=229.954 E(kin)=49.151 temperature=1.765 | | Etotal =201.490 grad(E)=0.303 E(BOND)=47.133 E(ANGL)=51.496 | | E(DIHE)=8.190 E(IMPR)=20.979 E(VDW )=21.301 E(ELEC)=150.782 | | E(HARM)=0.000 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=4.425 | | 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 1226275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21579.360 E(kin)=6294.770 temperature=226.101 | | Etotal =-27874.130 grad(E)=23.282 E(BOND)=2592.187 E(ANGL)=1701.536 | | E(DIHE)=3909.209 E(IMPR)=384.590 E(VDW )=2148.989 E(ELEC)=-38696.845 | | E(HARM)=0.000 E(CDIH)=13.049 E(NCS )=0.000 E(NOE )=73.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21458.965 E(kin)=6292.106 temperature=226.005 | | Etotal =-27751.071 grad(E)=23.608 E(BOND)=2544.035 E(ANGL)=1741.384 | | E(DIHE)=3920.411 E(IMPR)=388.655 E(VDW )=2087.043 E(ELEC)=-38510.354 | | E(HARM)=0.000 E(CDIH)=12.063 E(NCS )=0.000 E(NOE )=65.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.528 E(kin)=43.950 temperature=1.579 | | Etotal =73.767 grad(E)=0.251 E(BOND)=43.410 E(ANGL)=31.825 | | E(DIHE)=4.459 E(IMPR)=9.235 E(VDW )=19.582 E(ELEC)=82.652 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=5.643 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21236.117 E(kin)=6327.112 temperature=227.263 | | Etotal =-27563.229 grad(E)=23.825 E(BOND)=2560.046 E(ANGL)=1774.256 | | E(DIHE)=3917.051 E(IMPR)=400.559 E(VDW )=2038.869 E(ELEC)=-38331.462 | | E(HARM)=0.000 E(CDIH)=13.168 E(NCS )=0.000 E(NOE )=64.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=278.951 E(kin)=58.302 temperature=2.094 | | Etotal =241.463 grad(E)=0.352 E(BOND)=48.055 E(ANGL)=53.971 | | E(DIHE)=7.401 E(IMPR)=20.110 E(VDW )=52.338 E(ELEC)=216.299 | | E(HARM)=0.000 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=5.263 | | 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 1227280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1228031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1228856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21647.405 E(kin)=6327.955 temperature=227.293 | | Etotal =-27975.360 grad(E)=23.051 E(BOND)=2569.118 E(ANGL)=1699.870 | | E(DIHE)=3937.896 E(IMPR)=362.999 E(VDW )=2247.299 E(ELEC)=-38881.609 | | E(HARM)=0.000 E(CDIH)=17.974 E(NCS )=0.000 E(NOE )=71.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21663.331 E(kin)=6272.236 temperature=225.291 | | Etotal =-27935.567 grad(E)=23.421 E(BOND)=2531.348 E(ANGL)=1745.253 | | E(DIHE)=3912.890 E(IMPR)=376.567 E(VDW )=2195.035 E(ELEC)=-38775.980 | | E(HARM)=0.000 E(CDIH)=12.676 E(NCS )=0.000 E(NOE )=66.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.066 E(kin)=45.061 temperature=1.619 | | Etotal =50.269 grad(E)=0.225 E(BOND)=49.366 E(ANGL)=30.018 | | E(DIHE)=10.130 E(IMPR)=12.672 E(VDW )=40.753 E(ELEC)=57.684 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=6.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21378.522 E(kin)=6308.820 temperature=226.605 | | Etotal =-27687.342 grad(E)=23.690 E(BOND)=2550.480 E(ANGL)=1764.589 | | E(DIHE)=3915.664 E(IMPR)=392.562 E(VDW )=2090.924 E(ELEC)=-38479.635 | | E(HARM)=0.000 E(CDIH)=13.004 E(NCS )=0.000 E(NOE )=65.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=304.865 E(kin)=60.101 temperature=2.159 | | Etotal =265.556 grad(E)=0.368 E(BOND)=50.347 E(ANGL)=49.287 | | E(DIHE)=8.635 E(IMPR)=21.238 E(VDW )=88.313 E(ELEC)=276.061 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=5.678 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1229846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1230812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1231751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21718.031 E(kin)=6288.972 temperature=225.893 | | Etotal =-28007.003 grad(E)=23.264 E(BOND)=2561.432 E(ANGL)=1701.957 | | E(DIHE)=3901.249 E(IMPR)=404.537 E(VDW )=2198.040 E(ELEC)=-38862.323 | | E(HARM)=0.000 E(CDIH)=10.221 E(NCS )=0.000 E(NOE )=77.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21689.276 E(kin)=6273.345 temperature=225.331 | | Etotal =-27962.621 grad(E)=23.398 E(BOND)=2525.635 E(ANGL)=1731.918 | | E(DIHE)=3911.501 E(IMPR)=384.950 E(VDW )=2244.696 E(ELEC)=-38847.936 | | E(HARM)=0.000 E(CDIH)=11.577 E(NCS )=0.000 E(NOE )=75.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.950 E(kin)=34.587 temperature=1.242 | | Etotal =42.033 grad(E)=0.188 E(BOND)=54.540 E(ANGL)=27.369 | | E(DIHE)=10.754 E(IMPR)=13.723 E(VDW )=27.257 E(ELEC)=56.127 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=2.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21456.210 E(kin)=6299.951 temperature=226.287 | | Etotal =-27756.161 grad(E)=23.617 E(BOND)=2544.269 E(ANGL)=1756.421 | | E(DIHE)=3914.624 E(IMPR)=390.659 E(VDW )=2129.367 E(ELEC)=-38571.710 | | E(HARM)=0.000 E(CDIH)=12.647 E(NCS )=0.000 E(NOE )=67.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=296.663 E(kin)=56.957 temperature=2.046 | | Etotal =259.885 grad(E)=0.356 E(BOND)=52.541 E(ANGL)=47.003 | | E(DIHE)=9.385 E(IMPR)=19.906 E(VDW )=102.317 E(ELEC)=288.753 | | E(HARM)=0.000 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=6.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : 0.01550 -0.00112 0.00823 ang. mom. [amu A/ps] : 180135.49163 470906.57079-270822.36100 kin. ener. [Kcal/mol] : 0.17268 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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)=-22495.035 E(kin)=5463.906 temperature=196.257 | | Etotal =-27958.941 grad(E)=23.378 E(BOND)=2525.862 E(ANGL)=1755.847 | | E(DIHE)=3901.249 E(IMPR)=434.280 E(VDW )=2198.040 E(ELEC)=-38862.323 | | E(HARM)=0.000 E(CDIH)=10.221 E(NCS )=0.000 E(NOE )=77.883 | | 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 1232305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1232278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1232293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23096.523 E(kin)=5595.670 temperature=200.990 | | Etotal =-28692.193 grad(E)=22.390 E(BOND)=2476.569 E(ANGL)=1602.351 | | E(DIHE)=3916.113 E(IMPR)=346.865 E(VDW )=2232.903 E(ELEC)=-39341.741 | | E(HARM)=0.000 E(CDIH)=14.888 E(NCS )=0.000 E(NOE )=59.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22818.579 E(kin)=5643.798 temperature=202.719 | | Etotal =-28462.378 grad(E)=22.674 E(BOND)=2430.161 E(ANGL)=1638.211 | | E(DIHE)=3907.264 E(IMPR)=367.819 E(VDW )=2223.183 E(ELEC)=-39106.198 | | E(HARM)=0.000 E(CDIH)=10.809 E(NCS )=0.000 E(NOE )=66.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=212.782 E(kin)=44.861 temperature=1.611 | | Etotal =203.228 grad(E)=0.268 E(BOND)=60.993 E(ANGL)=45.272 | | E(DIHE)=7.388 E(IMPR)=13.696 E(VDW )=25.408 E(ELEC)=175.058 | | E(HARM)=0.000 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=5.865 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1232934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1233888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23265.450 E(kin)=5557.574 temperature=199.622 | | Etotal =-28823.024 grad(E)=22.163 E(BOND)=2461.704 E(ANGL)=1585.593 | | E(DIHE)=3913.968 E(IMPR)=348.217 E(VDW )=2302.474 E(ELEC)=-39519.153 | | E(HARM)=0.000 E(CDIH)=13.067 E(NCS )=0.000 E(NOE )=71.106 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23190.649 E(kin)=5587.864 temperature=200.710 | | Etotal =-28778.513 grad(E)=22.282 E(BOND)=2383.987 E(ANGL)=1589.710 | | E(DIHE)=3911.065 E(IMPR)=358.326 E(VDW )=2230.798 E(ELEC)=-39328.566 | | E(HARM)=0.000 E(CDIH)=13.161 E(NCS )=0.000 E(NOE )=63.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.964 E(kin)=30.228 temperature=1.086 | | Etotal =62.304 grad(E)=0.172 E(BOND)=52.231 E(ANGL)=26.561 | | E(DIHE)=7.649 E(IMPR)=9.274 E(VDW )=31.508 E(ELEC)=75.736 | | E(HARM)=0.000 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=3.163 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23004.614 E(kin)=5615.831 temperature=201.714 | | Etotal =-28620.445 grad(E)=22.478 E(BOND)=2407.074 E(ANGL)=1613.960 | | E(DIHE)=3909.164 E(IMPR)=363.073 E(VDW )=2226.990 E(ELEC)=-39217.382 | | E(HARM)=0.000 E(CDIH)=11.985 E(NCS )=0.000 E(NOE )=64.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=242.869 E(kin)=47.384 temperature=1.702 | | Etotal =218.122 grad(E)=0.298 E(BOND)=61.295 E(ANGL)=44.335 | | E(DIHE)=7.756 E(IMPR)=12.622 E(VDW )=28.873 E(ELEC)=174.793 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=5.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1234508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1235518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1237009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23238.634 E(kin)=5528.324 temperature=198.571 | | Etotal =-28766.957 grad(E)=22.302 E(BOND)=2446.879 E(ANGL)=1558.937 | | E(DIHE)=3899.631 E(IMPR)=384.664 E(VDW )=2282.204 E(ELEC)=-39422.436 | | E(HARM)=0.000 E(CDIH)=12.634 E(NCS )=0.000 E(NOE )=70.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23259.226 E(kin)=5563.942 temperature=199.850 | | Etotal =-28823.168 grad(E)=22.205 E(BOND)=2387.146 E(ANGL)=1592.492 | | E(DIHE)=3901.337 E(IMPR)=359.757 E(VDW )=2277.008 E(ELEC)=-39420.873 | | E(HARM)=0.000 E(CDIH)=10.839 E(NCS )=0.000 E(NOE )=69.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.340 E(kin)=22.111 temperature=0.794 | | Etotal =23.634 grad(E)=0.101 E(BOND)=53.990 E(ANGL)=22.818 | | E(DIHE)=8.258 E(IMPR)=11.204 E(VDW )=26.056 E(ELEC)=63.373 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=2.623 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23089.485 E(kin)=5598.535 temperature=201.093 | | Etotal =-28688.020 grad(E)=22.387 E(BOND)=2400.432 E(ANGL)=1606.804 | | E(DIHE)=3906.555 E(IMPR)=361.968 E(VDW )=2243.663 E(ELEC)=-39285.212 | | E(HARM)=0.000 E(CDIH)=11.603 E(NCS )=0.000 E(NOE )=66.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=231.826 E(kin)=47.520 temperature=1.707 | | Etotal =202.575 grad(E)=0.282 E(BOND)=59.705 E(ANGL)=39.830 | | E(DIHE)=8.744 E(IMPR)=12.268 E(VDW )=36.579 E(ELEC)=175.809 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=4.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1238352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1239498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1241273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23415.013 E(kin)=5605.037 temperature=201.326 | | Etotal =-29020.051 grad(E)=21.894 E(BOND)=2377.381 E(ANGL)=1548.115 | | E(DIHE)=3904.907 E(IMPR)=362.058 E(VDW )=2404.468 E(ELEC)=-39689.480 | | E(HARM)=0.000 E(CDIH)=10.324 E(NCS )=0.000 E(NOE )=62.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23280.633 E(kin)=5591.140 temperature=200.827 | | Etotal =-28871.773 grad(E)=22.190 E(BOND)=2388.054 E(ANGL)=1585.739 | | E(DIHE)=3903.548 E(IMPR)=358.889 E(VDW )=2373.416 E(ELEC)=-39562.866 | | E(HARM)=0.000 E(CDIH)=12.786 E(NCS )=0.000 E(NOE )=68.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.317 E(kin)=26.362 temperature=0.947 | | Etotal =78.931 grad(E)=0.110 E(BOND)=55.899 E(ANGL)=24.658 | | E(DIHE)=6.803 E(IMPR)=10.021 E(VDW )=51.702 E(ELEC)=124.315 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=2.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23137.272 E(kin)=5596.686 temperature=201.026 | | Etotal =-28733.958 grad(E)=22.338 E(BOND)=2397.337 E(ANGL)=1601.538 | | E(DIHE)=3905.804 E(IMPR)=361.198 E(VDW )=2276.101 E(ELEC)=-39354.626 | | E(HARM)=0.000 E(CDIH)=11.899 E(NCS )=0.000 E(NOE )=66.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=219.383 E(kin)=43.331 temperature=1.556 | | Etotal =196.637 grad(E)=0.264 E(BOND)=59.020 E(ANGL)=37.749 | | E(DIHE)=8.403 E(IMPR)=11.822 E(VDW )=69.487 E(ELEC)=203.715 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=4.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : -0.02601 -0.01269 -0.00609 ang. mom. [amu A/ps] : 71728.61272 220758.85262-332585.41602 kin. ener. [Kcal/mol] : 0.48822 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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)=-24147.111 E(kin)=4839.738 temperature=173.838 | | Etotal =-28986.849 grad(E)=21.951 E(BOND)=2345.120 E(ANGL)=1601.023 | | E(DIHE)=3904.907 E(IMPR)=374.613 E(VDW )=2404.468 E(ELEC)=-39689.480 | | E(HARM)=0.000 E(CDIH)=10.324 E(NCS )=0.000 E(NOE )=62.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1242250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1242593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24717.952 E(kin)=4922.130 temperature=176.797 | | Etotal =-29640.083 grad(E)=20.945 E(BOND)=2275.173 E(ANGL)=1429.220 | | E(DIHE)=3902.306 E(IMPR)=340.122 E(VDW )=2375.430 E(ELEC)=-40046.239 | | E(HARM)=0.000 E(CDIH)=13.727 E(NCS )=0.000 E(NOE )=70.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24496.738 E(kin)=4942.916 temperature=177.544 | | Etotal =-29439.654 grad(E)=21.271 E(BOND)=2284.331 E(ANGL)=1467.536 | | E(DIHE)=3902.079 E(IMPR)=340.129 E(VDW )=2368.562 E(ELEC)=-39886.304 | | E(HARM)=0.000 E(CDIH)=13.322 E(NCS )=0.000 E(NOE )=70.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.188 E(kin)=44.742 temperature=1.607 | | Etotal =163.287 grad(E)=0.246 E(BOND)=39.249 E(ANGL)=32.525 | | E(DIHE)=5.123 E(IMPR)=11.061 E(VDW )=23.034 E(ELEC)=115.240 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=3.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1243494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1244445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1245099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24832.864 E(kin)=4874.810 temperature=175.097 | | Etotal =-29707.674 grad(E)=20.853 E(BOND)=2299.249 E(ANGL)=1449.375 | | E(DIHE)=3897.339 E(IMPR)=324.294 E(VDW )=2540.094 E(ELEC)=-40287.146 | | E(HARM)=0.000 E(CDIH)=14.382 E(NCS )=0.000 E(NOE )=54.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24784.751 E(kin)=4885.012 temperature=175.464 | | Etotal =-29669.763 grad(E)=20.974 E(BOND)=2262.379 E(ANGL)=1430.782 | | E(DIHE)=3894.444 E(IMPR)=328.149 E(VDW )=2455.665 E(ELEC)=-40112.710 | | E(HARM)=0.000 E(CDIH)=11.238 E(NCS )=0.000 E(NOE )=60.290 | | 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)=28.824 E(kin)=21.541 temperature=0.774 | | Etotal =32.649 grad(E)=0.140 E(BOND)=32.551 E(ANGL)=18.154 | | E(DIHE)=4.599 E(IMPR)=10.137 E(VDW )=80.171 E(ELEC)=101.861 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=4.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24640.745 E(kin)=4913.964 temperature=176.504 | | Etotal =-29554.708 grad(E)=21.123 E(BOND)=2273.355 E(ANGL)=1449.159 | | E(DIHE)=3898.261 E(IMPR)=334.139 E(VDW )=2412.113 E(ELEC)=-39999.507 | | E(HARM)=0.000 E(CDIH)=12.280 E(NCS )=0.000 E(NOE )=65.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=196.654 E(kin)=45.510 temperature=1.635 | | Etotal =164.626 grad(E)=0.250 E(BOND)=37.690 E(ANGL)=32.116 | | E(DIHE)=6.186 E(IMPR)=12.184 E(VDW )=73.319 E(ELEC)=156.980 | | E(HARM)=0.000 E(CDIH)=2.672 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 1246283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1246988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1248100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24932.504 E(kin)=4853.903 temperature=174.347 | | Etotal =-29786.406 grad(E)=20.844 E(BOND)=2252.548 E(ANGL)=1417.346 | | E(DIHE)=3902.038 E(IMPR)=318.366 E(VDW )=2513.991 E(ELEC)=-40257.462 | | E(HARM)=0.000 E(CDIH)=12.337 E(NCS )=0.000 E(NOE )=54.428 | | 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)=-24900.415 E(kin)=4883.966 temperature=175.426 | | Etotal =-29784.381 grad(E)=20.860 E(BOND)=2249.474 E(ANGL)=1408.209 | | E(DIHE)=3904.164 E(IMPR)=320.565 E(VDW )=2496.897 E(ELEC)=-40237.233 | | E(HARM)=0.000 E(CDIH)=12.665 E(NCS )=0.000 E(NOE )=60.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.975 E(kin)=21.641 temperature=0.777 | | Etotal =30.880 grad(E)=0.100 E(BOND)=32.519 E(ANGL)=25.993 | | E(DIHE)=5.054 E(IMPR)=12.146 E(VDW )=19.989 E(ELEC)=35.553 | | E(HARM)=0.000 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=5.570 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24727.302 E(kin)=4903.965 temperature=176.145 | | Etotal =-29631.266 grad(E)=21.035 E(BOND)=2265.395 E(ANGL)=1435.509 | | E(DIHE)=3900.229 E(IMPR)=329.615 E(VDW )=2440.374 E(ELEC)=-40078.749 | | E(HARM)=0.000 E(CDIH)=12.408 E(NCS )=0.000 E(NOE )=63.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=202.802 E(kin)=41.675 temperature=1.497 | | Etotal =173.516 grad(E)=0.245 E(BOND)=37.766 E(ANGL)=35.854 | | E(DIHE)=6.463 E(IMPR)=13.750 E(VDW )=72.900 E(ELEC)=171.489 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=6.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1249177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1249764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24950.108 E(kin)=4890.574 temperature=175.664 | | Etotal =-29840.682 grad(E)=20.838 E(BOND)=2248.797 E(ANGL)=1416.391 | | E(DIHE)=3892.801 E(IMPR)=319.360 E(VDW )=2517.421 E(ELEC)=-40317.928 | | E(HARM)=0.000 E(CDIH)=15.270 E(NCS )=0.000 E(NOE )=67.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24923.124 E(kin)=4875.313 temperature=175.116 | | Etotal =-29798.437 grad(E)=20.825 E(BOND)=2257.084 E(ANGL)=1426.023 | | E(DIHE)=3898.121 E(IMPR)=310.736 E(VDW )=2559.339 E(ELEC)=-40320.819 | | E(HARM)=0.000 E(CDIH)=10.509 E(NCS )=0.000 E(NOE )=60.570 | | 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)=12.174 E(kin)=17.239 temperature=0.619 | | Etotal =23.258 grad(E)=0.116 E(BOND)=28.585 E(ANGL)=21.489 | | E(DIHE)=5.785 E(IMPR)=11.852 E(VDW )=39.692 E(ELEC)=56.774 | | E(HARM)=0.000 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=4.613 | | 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)=-24776.257 E(kin)=4896.802 temperature=175.887 | | Etotal =-29673.059 grad(E)=20.982 E(BOND)=2263.317 E(ANGL)=1433.137 | | E(DIHE)=3899.702 E(IMPR)=324.895 E(VDW )=2470.116 E(ELEC)=-40139.267 | | E(HARM)=0.000 E(CDIH)=11.933 E(NCS )=0.000 E(NOE )=63.108 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.124 E(kin)=39.126 temperature=1.405 | | Etotal =167.201 grad(E)=0.238 E(BOND)=35.873 E(ANGL)=33.112 | | E(DIHE)=6.366 E(IMPR)=15.612 E(VDW )=83.865 E(ELEC)=183.982 | | E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=6.358 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : 0.01289 -0.01817 0.01766 ang. mom. [amu A/ps] : 28794.58991 147226.36366-212429.02408 kin. ener. [Kcal/mol] : 0.45113 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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)=-25631.049 E(kin)=4167.883 temperature=149.706 | | Etotal =-29798.932 grad(E)=20.960 E(BOND)=2232.416 E(ANGL)=1464.314 | | E(DIHE)=3892.801 E(IMPR)=329.569 E(VDW )=2517.421 E(ELEC)=-40317.928 | | E(HARM)=0.000 E(CDIH)=15.270 E(NCS )=0.000 E(NOE )=67.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1250484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1250041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1249932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-26376.539 E(kin)=4183.364 temperature=150.262 | | Etotal =-30559.903 grad(E)=19.677 E(BOND)=2108.743 E(ANGL)=1313.586 | | E(DIHE)=3879.445 E(IMPR)=277.830 E(VDW )=2574.952 E(ELEC)=-40784.420 | | E(HARM)=0.000 E(CDIH)=11.420 E(NCS )=0.000 E(NOE )=58.541 | | 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)=-26067.300 E(kin)=4267.293 temperature=153.276 | | Etotal =-30334.593 grad(E)=19.894 E(BOND)=2151.457 E(ANGL)=1324.425 | | E(DIHE)=3891.902 E(IMPR)=294.458 E(VDW )=2513.547 E(ELEC)=-40584.992 | | E(HARM)=0.000 E(CDIH)=10.518 E(NCS )=0.000 E(NOE )=64.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=228.178 E(kin)=44.952 temperature=1.615 | | Etotal =203.020 grad(E)=0.375 E(BOND)=38.944 E(ANGL)=42.334 | | E(DIHE)=4.925 E(IMPR)=11.688 E(VDW )=23.455 E(ELEC)=155.331 | | E(HARM)=0.000 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=4.978 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1249854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1250329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-26479.006 E(kin)=4186.979 temperature=150.391 | | Etotal =-30665.985 grad(E)=19.409 E(BOND)=2099.047 E(ANGL)=1243.344 | | E(DIHE)=3893.936 E(IMPR)=293.974 E(VDW )=2683.797 E(ELEC)=-40962.192 | | E(HARM)=0.000 E(CDIH)=10.995 E(NCS )=0.000 E(NOE )=71.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26454.117 E(kin)=4187.987 temperature=150.428 | | Etotal =-30642.104 grad(E)=19.451 E(BOND)=2112.003 E(ANGL)=1261.966 | | E(DIHE)=3898.424 E(IMPR)=285.230 E(VDW )=2638.793 E(ELEC)=-40911.963 | | E(HARM)=0.000 E(CDIH)=10.178 E(NCS )=0.000 E(NOE )=63.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.280 E(kin)=23.770 temperature=0.854 | | Etotal =35.290 grad(E)=0.189 E(BOND)=25.752 E(ANGL)=25.067 | | E(DIHE)=5.180 E(IMPR)=8.240 E(VDW )=31.483 E(ELEC)=50.386 | | E(HARM)=0.000 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=5.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-26260.708 E(kin)=4227.640 temperature=151.852 | | Etotal =-30488.348 grad(E)=19.672 E(BOND)=2131.730 E(ANGL)=1293.196 | | E(DIHE)=3895.163 E(IMPR)=289.844 E(VDW )=2576.170 E(ELEC)=-40748.478 | | E(HARM)=0.000 E(CDIH)=10.348 E(NCS )=0.000 E(NOE )=63.678 | | 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 100 steps ----------------------- | E(kin)+E(total)=253.105 E(kin)=53.528 temperature=1.923 | | Etotal =211.830 grad(E)=0.371 E(BOND)=38.458 E(ANGL)=46.750 | | E(DIHE)=6.015 E(IMPR)=11.115 E(VDW )=68.500 E(ELEC)=200.152 | | E(HARM)=0.000 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=5.032 | | 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 1250800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1251221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1251872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-26520.856 E(kin)=4178.475 temperature=150.086 | | Etotal =-30699.331 grad(E)=19.429 E(BOND)=2095.231 E(ANGL)=1271.967 | | E(DIHE)=3898.784 E(IMPR)=289.943 E(VDW )=2530.349 E(ELEC)=-40852.545 | | E(HARM)=0.000 E(CDIH)=7.605 E(NCS )=0.000 E(NOE )=59.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26533.429 E(kin)=4181.300 temperature=150.187 | | Etotal =-30714.729 grad(E)=19.346 E(BOND)=2101.433 E(ANGL)=1251.360 | | E(DIHE)=3892.536 E(IMPR)=293.537 E(VDW )=2628.545 E(ELEC)=-40952.880 | | E(HARM)=0.000 E(CDIH)=8.759 E(NCS )=0.000 E(NOE )=61.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.175 E(kin)=21.740 temperature=0.781 | | Etotal =24.084 grad(E)=0.107 E(BOND)=26.634 E(ANGL)=17.811 | | E(DIHE)=3.757 E(IMPR)=6.000 E(VDW )=39.765 E(ELEC)=46.039 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=3.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-26351.615 E(kin)=4212.193 temperature=151.297 | | Etotal =-30563.808 grad(E)=19.564 E(BOND)=2121.631 E(ANGL)=1279.250 | | E(DIHE)=3894.287 E(IMPR)=291.075 E(VDW )=2593.629 E(ELEC)=-40816.612 | | E(HARM)=0.000 E(CDIH)=9.819 E(NCS )=0.000 E(NOE )=63.113 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=243.752 E(kin)=50.447 temperature=1.812 | | Etotal =203.707 grad(E)=0.345 E(BOND)=37.768 E(ANGL)=44.178 | | E(DIHE)=5.509 E(IMPR)=9.869 E(VDW )=65.306 E(ELEC)=191.568 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=4.686 | | 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 1252326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1253052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-26648.321 E(kin)=4198.244 temperature=150.796 | | Etotal =-30846.565 grad(E)=19.105 E(BOND)=2076.929 E(ANGL)=1269.099 | | E(DIHE)=3894.693 E(IMPR)=292.691 E(VDW )=2622.095 E(ELEC)=-41075.645 | | E(HARM)=0.000 E(CDIH)=9.344 E(NCS )=0.000 E(NOE )=64.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26580.434 E(kin)=4192.156 temperature=150.577 | | Etotal =-30772.590 grad(E)=19.288 E(BOND)=2096.723 E(ANGL)=1249.208 | | E(DIHE)=3900.772 E(IMPR)=291.557 E(VDW )=2562.890 E(ELEC)=-40945.821 | | E(HARM)=0.000 E(CDIH)=10.280 E(NCS )=0.000 E(NOE )=61.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.999 E(kin)=18.144 temperature=0.652 | | Etotal =38.601 grad(E)=0.112 E(BOND)=24.494 E(ANGL)=13.059 | | E(DIHE)=4.581 E(IMPR)=8.693 E(VDW )=37.353 E(ELEC)=83.895 | | E(HARM)=0.000 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=4.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-26408.820 E(kin)=4207.184 temperature=151.117 | | Etotal =-30616.004 grad(E)=19.495 E(BOND)=2115.404 E(ANGL)=1271.740 | | E(DIHE)=3895.909 E(IMPR)=291.195 E(VDW )=2585.944 E(ELEC)=-40848.914 | | E(HARM)=0.000 E(CDIH)=9.934 E(NCS )=0.000 E(NOE )=62.785 | | 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)=233.740 E(kin)=45.456 temperature=1.633 | | Etotal =199.168 grad(E)=0.327 E(BOND)=36.553 E(ANGL)=40.935 | | E(DIHE)=5.991 E(IMPR)=9.591 E(VDW )=61.030 E(ELEC)=180.038 | | E(HARM)=0.000 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=4.687 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : -0.01015 -0.00666 0.01560 ang. mom. [amu A/ps] : 46470.86540 -96455.07251 59622.22230 kin. ener. [Kcal/mol] : 0.21793 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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)=-27296.222 E(kin)=3497.409 temperature=125.623 | | Etotal =-30793.631 grad(E)=19.265 E(BOND)=2076.929 E(ANGL)=1314.658 | | E(DIHE)=3894.693 E(IMPR)=300.066 E(VDW )=2622.095 E(ELEC)=-41075.645 | | E(HARM)=0.000 E(CDIH)=9.344 E(NCS )=0.000 E(NOE )=64.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1253995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1254445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-27992.776 E(kin)=3528.107 temperature=126.725 | | Etotal =-31520.883 grad(E)=17.851 E(BOND)=1931.519 E(ANGL)=1116.682 | | E(DIHE)=3911.508 E(IMPR)=269.847 E(VDW )=2646.173 E(ELEC)=-41469.548 | | E(HARM)=0.000 E(CDIH)=9.445 E(NCS )=0.000 E(NOE )=63.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27726.499 E(kin)=3565.366 temperature=128.064 | | Etotal =-31291.866 grad(E)=18.192 E(BOND)=1982.116 E(ANGL)=1162.758 | | E(DIHE)=3898.347 E(IMPR)=276.845 E(VDW )=2596.948 E(ELEC)=-41280.103 | | E(HARM)=0.000 E(CDIH)=7.968 E(NCS )=0.000 E(NOE )=63.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=213.371 E(kin)=43.492 temperature=1.562 | | Etotal =181.115 grad(E)=0.319 E(BOND)=36.989 E(ANGL)=40.619 | | E(DIHE)=6.159 E(IMPR)=10.411 E(VDW )=16.821 E(ELEC)=124.331 | | E(HARM)=0.000 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=3.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1255475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1256934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-28136.817 E(kin)=3543.494 temperature=127.278 | | Etotal =-31680.311 grad(E)=17.472 E(BOND)=1912.742 E(ANGL)=1074.247 | | E(DIHE)=3896.155 E(IMPR)=268.693 E(VDW )=2919.109 E(ELEC)=-41826.176 | | E(HARM)=0.000 E(CDIH)=9.931 E(NCS )=0.000 E(NOE )=64.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28068.755 E(kin)=3497.471 temperature=125.625 | | Etotal =-31566.226 grad(E)=17.774 E(BOND)=1957.322 E(ANGL)=1103.722 | | E(DIHE)=3897.079 E(IMPR)=265.098 E(VDW )=2832.156 E(ELEC)=-41692.309 | | E(HARM)=0.000 E(CDIH)=8.668 E(NCS )=0.000 E(NOE )=62.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.887 E(kin)=23.448 temperature=0.842 | | Etotal =41.058 grad(E)=0.187 E(BOND)=20.862 E(ANGL)=18.254 | | E(DIHE)=5.296 E(IMPR)=5.695 E(VDW )=81.560 E(ELEC)=103.804 | | E(HARM)=0.000 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=3.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-27897.627 E(kin)=3531.419 temperature=126.844 | | Etotal =-31429.046 grad(E)=17.983 E(BOND)=1969.719 E(ANGL)=1133.240 | | E(DIHE)=3897.713 E(IMPR)=270.972 E(VDW )=2714.552 E(ELEC)=-41486.206 | | E(HARM)=0.000 E(CDIH)=8.318 E(NCS )=0.000 E(NOE )=62.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=229.253 E(kin)=48.715 temperature=1.750 | | Etotal =189.901 grad(E)=0.335 E(BOND)=32.487 E(ANGL)=43.161 | | E(DIHE)=5.779 E(IMPR)=10.243 E(VDW )=131.523 E(ELEC)=235.786 | | E(HARM)=0.000 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=3.621 | | 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 1258200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1259154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-28168.345 E(kin)=3483.458 temperature=125.122 | | Etotal =-31651.803 grad(E)=17.532 E(BOND)=1913.429 E(ANGL)=1121.011 | | E(DIHE)=3881.183 E(IMPR)=249.626 E(VDW )=2844.060 E(ELEC)=-41726.135 | | E(HARM)=0.000 E(CDIH)=7.879 E(NCS )=0.000 E(NOE )=57.142 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-28170.706 E(kin)=3482.478 temperature=125.087 | | Etotal =-31653.183 grad(E)=17.646 E(BOND)=1950.712 E(ANGL)=1105.778 | | E(DIHE)=3895.074 E(IMPR)=251.446 E(VDW )=2886.353 E(ELEC)=-41810.600 | | E(HARM)=0.000 E(CDIH)=10.535 E(NCS )=0.000 E(NOE )=57.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.229 E(kin)=20.616 temperature=0.740 | | Etotal =19.268 grad(E)=0.131 E(BOND)=20.257 E(ANGL)=15.874 | | E(DIHE)=5.982 E(IMPR)=8.732 E(VDW )=22.954 E(ELEC)=37.193 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=3.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-27988.653 E(kin)=3515.105 temperature=126.258 | | Etotal =-31503.758 grad(E)=17.871 E(BOND)=1963.383 E(ANGL)=1124.086 | | E(DIHE)=3896.833 E(IMPR)=264.463 E(VDW )=2771.819 E(ELEC)=-41594.337 | | E(HARM)=0.000 E(CDIH)=9.057 E(NCS )=0.000 E(NOE )=60.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=227.240 E(kin)=47.498 temperature=1.706 | | Etotal =187.961 grad(E)=0.325 E(BOND)=30.342 E(ANGL)=38.646 | | E(DIHE)=5.978 E(IMPR)=13.419 E(VDW )=135.155 E(ELEC)=246.798 | | E(HARM)=0.000 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=4.216 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1260424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1261498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-28151.177 E(kin)=3466.047 temperature=124.496 | | Etotal =-31617.224 grad(E)=17.581 E(BOND)=1948.188 E(ANGL)=1139.860 | | E(DIHE)=3880.647 E(IMPR)=250.453 E(VDW )=2791.140 E(ELEC)=-41695.535 | | E(HARM)=0.000 E(CDIH)=11.161 E(NCS )=0.000 E(NOE )=56.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28171.230 E(kin)=3477.668 temperature=124.914 | | Etotal =-31648.898 grad(E)=17.636 E(BOND)=1943.410 E(ANGL)=1114.401 | | E(DIHE)=3884.597 E(IMPR)=255.871 E(VDW )=2784.251 E(ELEC)=-41701.178 | | E(HARM)=0.000 E(CDIH)=9.580 E(NCS )=0.000 E(NOE )=60.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.753 E(kin)=17.277 temperature=0.621 | | Etotal =22.190 grad(E)=0.081 E(BOND)=22.330 E(ANGL)=14.267 | | E(DIHE)=3.881 E(IMPR)=7.754 E(VDW )=26.930 E(ELEC)=27.996 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=2.781 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-28034.297 E(kin)=3505.746 temperature=125.922 | | Etotal =-31540.043 grad(E)=17.812 E(BOND)=1958.390 E(ANGL)=1121.665 | | E(DIHE)=3893.774 E(IMPR)=262.315 E(VDW )=2774.927 E(ELEC)=-41621.047 | | E(HARM)=0.000 E(CDIH)=9.188 E(NCS )=0.000 E(NOE )=60.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=212.193 E(kin)=45.049 temperature=1.618 | | Etotal =174.843 grad(E)=0.302 E(BOND)=29.832 E(ANGL)=34.476 | | E(DIHE)=7.658 E(IMPR)=12.803 E(VDW )=117.942 E(ELEC)=219.131 | | E(HARM)=0.000 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=3.921 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : 0.00709 0.00395 0.01122 ang. mom. [amu A/ps] :-249664.37550 264001.45055-146852.67561 kin. ener. [Kcal/mol] : 0.10702 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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)=-28779.096 E(kin)=2800.504 temperature=100.591 | | Etotal =-31579.600 grad(E)=17.703 E(BOND)=1948.188 E(ANGL)=1177.484 | | E(DIHE)=3880.647 E(IMPR)=250.453 E(VDW )=2791.140 E(ELEC)=-41695.535 | | E(HARM)=0.000 E(CDIH)=11.161 E(NCS )=0.000 E(NOE )=56.862 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1262867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1263547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29566.433 E(kin)=2825.408 temperature=101.485 | | Etotal =-32391.842 grad(E)=15.809 E(BOND)=1786.609 E(ANGL)=969.010 | | E(DIHE)=3867.795 E(IMPR)=227.967 E(VDW )=2922.592 E(ELEC)=-42242.416 | | E(HARM)=0.000 E(CDIH)=10.864 E(NCS )=0.000 E(NOE )=65.738 | | 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)=-29268.523 E(kin)=2879.981 temperature=103.446 | | Etotal =-32148.504 grad(E)=16.268 E(BOND)=1829.750 E(ANGL)=993.403 | | E(DIHE)=3873.648 E(IMPR)=236.369 E(VDW )=2804.804 E(ELEC)=-41958.760 | | E(HARM)=0.000 E(CDIH)=8.752 E(NCS )=0.000 E(NOE )=63.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=239.872 E(kin)=51.896 temperature=1.864 | | Etotal =202.042 grad(E)=0.424 E(BOND)=40.316 E(ANGL)=42.674 | | E(DIHE)=8.467 E(IMPR)=7.511 E(VDW )=59.512 E(ELEC)=180.485 | | E(HARM)=0.000 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=5.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1264138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1264525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-29702.225 E(kin)=2800.274 temperature=100.583 | | Etotal =-32502.499 grad(E)=15.395 E(BOND)=1771.741 E(ANGL)=932.388 | | E(DIHE)=3879.019 E(IMPR)=232.980 E(VDW )=3024.517 E(ELEC)=-42413.081 | | E(HARM)=0.000 E(CDIH)=10.241 E(NCS )=0.000 E(NOE )=59.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29642.938 E(kin)=2799.449 temperature=100.553 | | Etotal =-32442.388 grad(E)=15.761 E(BOND)=1796.549 E(ANGL)=955.911 | | E(DIHE)=3882.354 E(IMPR)=221.974 E(VDW )=2982.563 E(ELEC)=-42353.949 | | E(HARM)=0.000 E(CDIH)=9.678 E(NCS )=0.000 E(NOE )=62.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.268 E(kin)=22.483 temperature=0.808 | | Etotal =43.493 grad(E)=0.269 E(BOND)=29.870 E(ANGL)=19.365 | | E(DIHE)=4.201 E(IMPR)=6.617 E(VDW )=21.356 E(ELEC)=64.550 | | E(HARM)=0.000 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=2.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-29455.731 E(kin)=2839.715 temperature=101.999 | | Etotal =-32295.446 grad(E)=16.014 E(BOND)=1813.149 E(ANGL)=974.657 | | E(DIHE)=3878.001 E(IMPR)=229.172 E(VDW )=2893.683 E(ELEC)=-42156.354 | | E(HARM)=0.000 E(CDIH)=9.215 E(NCS )=0.000 E(NOE )=63.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=254.140 E(kin)=56.751 temperature=2.038 | | Etotal =207.239 grad(E)=0.436 E(BOND)=39.171 E(ANGL)=38.071 | | E(DIHE)=7.976 E(IMPR)=10.095 E(VDW )=99.491 E(ELEC)=239.613 | | E(HARM)=0.000 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=4.271 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1265064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1265246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-29716.842 E(kin)=2800.015 temperature=100.573 | | Etotal =-32516.856 grad(E)=15.627 E(BOND)=1749.333 E(ANGL)=955.014 | | E(DIHE)=3869.173 E(IMPR)=226.170 E(VDW )=2974.260 E(ELEC)=-42358.506 | | E(HARM)=0.000 E(CDIH)=8.440 E(NCS )=0.000 E(NOE )=59.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29718.237 E(kin)=2786.552 temperature=100.090 | | Etotal =-32504.789 grad(E)=15.666 E(BOND)=1797.528 E(ANGL)=966.760 | | E(DIHE)=3876.651 E(IMPR)=225.732 E(VDW )=3010.108 E(ELEC)=-42449.191 | | E(HARM)=0.000 E(CDIH)=7.873 E(NCS )=0.000 E(NOE )=59.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.188 E(kin)=18.308 temperature=0.658 | | Etotal =19.708 grad(E)=0.144 E(BOND)=28.554 E(ANGL)=14.290 | | E(DIHE)=5.321 E(IMPR)=9.127 E(VDW )=12.140 E(ELEC)=30.262 | | E(HARM)=0.000 E(CDIH)=1.171 E(NCS )=0.000 E(NOE )=5.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-29543.233 E(kin)=2821.994 temperature=101.363 | | Etotal =-32365.227 grad(E)=15.898 E(BOND)=1807.942 E(ANGL)=972.025 | | E(DIHE)=3877.551 E(IMPR)=228.025 E(VDW )=2932.492 E(ELEC)=-42253.967 | | E(HARM)=0.000 E(CDIH)=8.768 E(NCS )=0.000 E(NOE )=61.938 | | 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 150 steps ----------------------- | E(kin)+E(total)=241.688 E(kin)=53.730 temperature=1.930 | | Etotal =196.215 grad(E)=0.401 E(BOND)=36.728 E(ANGL)=32.376 | | E(DIHE)=7.229 E(IMPR)=9.917 E(VDW )=98.287 E(ELEC)=240.079 | | E(HARM)=0.000 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=4.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1265745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1266250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-29670.076 E(kin)=2768.779 temperature=99.451 | | Etotal =-32438.855 grad(E)=15.896 E(BOND)=1790.565 E(ANGL)=988.675 | | E(DIHE)=3872.582 E(IMPR)=249.330 E(VDW )=2926.049 E(ELEC)=-42333.565 | | E(HARM)=0.000 E(CDIH)=7.613 E(NCS )=0.000 E(NOE )=59.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29709.012 E(kin)=2777.891 temperature=99.779 | | Etotal =-32486.903 grad(E)=15.679 E(BOND)=1791.658 E(ANGL)=969.135 | | E(DIHE)=3871.248 E(IMPR)=235.986 E(VDW )=2932.734 E(ELEC)=-42354.675 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=59.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.443 E(kin)=11.113 temperature=0.399 | | Etotal =23.186 grad(E)=0.074 E(BOND)=22.251 E(ANGL)=18.605 | | E(DIHE)=3.588 E(IMPR)=5.478 E(VDW )=8.232 E(ELEC)=22.650 | | E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=1.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-29584.677 E(kin)=2810.968 temperature=100.967 | | Etotal =-32395.646 grad(E)=15.843 E(BOND)=1803.871 E(ANGL)=971.302 | | E(DIHE)=3875.975 E(IMPR)=230.015 E(VDW )=2932.552 E(ELEC)=-42279.144 | | E(HARM)=0.000 E(CDIH)=8.498 E(NCS )=0.000 E(NOE )=61.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=221.428 E(kin)=50.604 temperature=1.818 | | Etotal =178.285 grad(E)=0.362 E(BOND)=34.426 E(ANGL)=29.568 | | E(DIHE)=7.061 E(IMPR)=9.651 E(VDW )=85.218 E(ELEC)=212.740 | | E(HARM)=0.000 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=4.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : -0.02557 0.00997 -0.00613 ang. mom. [amu A/ps] : -94962.84058 122579.09204 99417.62282 kin. ener. [Kcal/mol] : 0.44127 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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)=-30337.222 E(kin)=2101.633 temperature=75.488 | | Etotal =-32438.855 grad(E)=15.896 E(BOND)=1790.565 E(ANGL)=988.675 | | E(DIHE)=3872.582 E(IMPR)=249.330 E(VDW )=2926.049 E(ELEC)=-42333.565 | | E(HARM)=0.000 E(CDIH)=7.613 E(NCS )=0.000 E(NOE )=59.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1266720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-31127.325 E(kin)=2145.248 temperature=77.055 | | Etotal =-33272.573 grad(E)=13.772 E(BOND)=1633.609 E(ANGL)=822.379 | | E(DIHE)=3867.994 E(IMPR)=201.621 E(VDW )=2968.040 E(ELEC)=-42825.534 | | E(HARM)=0.000 E(CDIH)=8.449 E(NCS )=0.000 E(NOE )=50.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30825.879 E(kin)=2184.815 temperature=78.476 | | Etotal =-33010.694 grad(E)=14.253 E(BOND)=1670.378 E(ANGL)=860.649 | | E(DIHE)=3870.231 E(IMPR)=211.417 E(VDW )=2894.162 E(ELEC)=-42583.336 | | E(HARM)=0.000 E(CDIH)=7.816 E(NCS )=0.000 E(NOE )=57.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=238.675 E(kin)=48.250 temperature=1.733 | | Etotal =201.356 grad(E)=0.446 E(BOND)=34.565 E(ANGL)=37.115 | | E(DIHE)=5.076 E(IMPR)=8.881 E(VDW )=42.173 E(ELEC)=148.691 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=3.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1267751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1268382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-31244.419 E(kin)=2072.873 temperature=74.455 | | Etotal =-33317.293 grad(E)=13.534 E(BOND)=1649.668 E(ANGL)=794.180 | | E(DIHE)=3867.915 E(IMPR)=199.464 E(VDW )=3153.858 E(ELEC)=-43048.485 | | E(HARM)=0.000 E(CDIH)=6.596 E(NCS )=0.000 E(NOE )=59.512 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31199.767 E(kin)=2100.172 temperature=75.436 | | Etotal =-33299.939 grad(E)=13.666 E(BOND)=1640.913 E(ANGL)=819.708 | | E(DIHE)=3872.365 E(IMPR)=195.144 E(VDW )=3100.451 E(ELEC)=-42991.184 | | E(HARM)=0.000 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=56.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.425 E(kin)=22.470 temperature=0.807 | | Etotal =32.484 grad(E)=0.204 E(BOND)=20.455 E(ANGL)=16.358 | | E(DIHE)=2.715 E(IMPR)=6.525 E(VDW )=47.895 E(ELEC)=58.406 | | E(HARM)=0.000 E(CDIH)=1.006 E(NCS )=0.000 E(NOE )=4.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-31012.823 E(kin)=2142.494 temperature=76.956 | | Etotal =-33155.317 grad(E)=13.960 E(BOND)=1655.645 E(ANGL)=840.179 | | E(DIHE)=3871.298 E(IMPR)=203.281 E(VDW )=2997.306 E(ELEC)=-42787.260 | | E(HARM)=0.000 E(CDIH)=7.214 E(NCS )=0.000 E(NOE )=57.021 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=252.713 E(kin)=56.636 temperature=2.034 | | Etotal =204.244 grad(E)=0.454 E(BOND)=31.994 E(ANGL)=35.236 | | E(DIHE)=4.208 E(IMPR)=11.266 E(VDW )=112.583 E(ELEC)=233.121 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=4.243 | | 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 1269406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1270441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-31251.195 E(kin)=2109.109 temperature=75.757 | | Etotal =-33360.304 grad(E)=13.474 E(BOND)=1617.931 E(ANGL)=796.602 | | E(DIHE)=3861.333 E(IMPR)=185.006 E(VDW )=3116.569 E(ELEC)=-43008.912 | | E(HARM)=0.000 E(CDIH)=9.634 E(NCS )=0.000 E(NOE )=61.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31249.306 E(kin)=2089.793 temperature=75.063 | | Etotal =-33339.099 grad(E)=13.587 E(BOND)=1635.093 E(ANGL)=801.739 | | E(DIHE)=3867.804 E(IMPR)=189.277 E(VDW )=3130.792 E(ELEC)=-43031.428 | | E(HARM)=0.000 E(CDIH)=8.092 E(NCS )=0.000 E(NOE )=59.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.085 E(kin)=15.710 temperature=0.564 | | Etotal =17.535 grad(E)=0.114 E(BOND)=16.985 E(ANGL)=9.513 | | E(DIHE)=3.197 E(IMPR)=5.449 E(VDW )=20.614 E(ELEC)=22.333 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=3.337 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-31091.651 E(kin)=2124.927 temperature=76.325 | | Etotal =-33216.578 grad(E)=13.835 E(BOND)=1648.795 E(ANGL)=827.366 | | E(DIHE)=3870.133 E(IMPR)=198.613 E(VDW )=3041.802 E(ELEC)=-42868.649 | | E(HARM)=0.000 E(CDIH)=7.506 E(NCS )=0.000 E(NOE )=57.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=234.601 E(kin)=53.271 temperature=1.913 | | Etotal =188.198 grad(E)=0.415 E(BOND)=29.537 E(ANGL)=34.442 | | E(DIHE)=4.233 E(IMPR)=11.751 E(VDW )=112.033 E(ELEC)=222.811 | | E(HARM)=0.000 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=4.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1271077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-31195.165 E(kin)=2052.139 temperature=73.710 | | Etotal =-33247.304 grad(E)=13.879 E(BOND)=1673.924 E(ANGL)=842.416 | | E(DIHE)=3868.501 E(IMPR)=201.024 E(VDW )=3131.377 E(ELEC)=-43029.304 | | E(HARM)=0.000 E(CDIH)=7.197 E(NCS )=0.000 E(NOE )=57.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31231.572 E(kin)=2080.284 temperature=74.721 | | Etotal =-33311.857 grad(E)=13.614 E(BOND)=1635.844 E(ANGL)=804.095 | | E(DIHE)=3862.202 E(IMPR)=199.699 E(VDW )=3110.596 E(ELEC)=-42992.354 | | E(HARM)=0.000 E(CDIH)=7.511 E(NCS )=0.000 E(NOE )=60.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.975 E(kin)=11.539 temperature=0.414 | | Etotal =24.261 grad(E)=0.128 E(BOND)=14.032 E(ANGL)=13.026 | | E(DIHE)=4.074 E(IMPR)=4.606 E(VDW )=10.607 E(ELEC)=13.681 | | E(HARM)=0.000 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=1.015 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-31126.631 E(kin)=2113.766 temperature=75.924 | | Etotal =-33240.397 grad(E)=13.780 E(BOND)=1645.557 E(ANGL)=821.548 | | E(DIHE)=3868.150 E(IMPR)=198.884 E(VDW )=3059.000 E(ELEC)=-42899.576 | | E(HARM)=0.000 E(CDIH)=7.507 E(NCS )=0.000 E(NOE )=58.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=212.202 E(kin)=50.352 temperature=1.809 | | Etotal =168.562 grad(E)=0.378 E(BOND)=27.111 E(ANGL)=32.150 | | E(DIHE)=5.421 E(IMPR)=10.445 E(VDW )=101.632 E(ELEC)=200.374 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=3.801 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : 0.00129 0.00662 -0.01244 ang. mom. [amu A/ps] : 18182.48411 144426.20302 -41267.64617 kin. ener. [Kcal/mol] : 0.11168 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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)=-31852.783 E(kin)=1394.521 temperature=50.090 | | Etotal =-33247.304 grad(E)=13.879 E(BOND)=1673.924 E(ANGL)=842.416 | | E(DIHE)=3868.501 E(IMPR)=201.024 E(VDW )=3131.377 E(ELEC)=-43029.304 | | E(HARM)=0.000 E(CDIH)=7.197 E(NCS )=0.000 E(NOE )=57.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1271632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-32634.122 E(kin)=1419.461 temperature=50.985 | | Etotal =-34053.583 grad(E)=11.251 E(BOND)=1485.085 E(ANGL)=671.583 | | E(DIHE)=3853.047 E(IMPR)=157.460 E(VDW )=3130.455 E(ELEC)=-43415.466 | | E(HARM)=0.000 E(CDIH)=6.964 E(NCS )=0.000 E(NOE )=57.288 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32344.142 E(kin)=1487.106 temperature=53.415 | | Etotal =-33831.247 grad(E)=11.752 E(BOND)=1509.036 E(ANGL)=699.685 | | E(DIHE)=3861.758 E(IMPR)=176.942 E(VDW )=3079.169 E(ELEC)=-43222.096 | | E(HARM)=0.000 E(CDIH)=7.231 E(NCS )=0.000 E(NOE )=57.027 | | 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)=241.721 E(kin)=52.852 temperature=1.898 | | Etotal =202.263 grad(E)=0.558 E(BOND)=38.247 E(ANGL)=40.093 | | E(DIHE)=5.854 E(IMPR)=8.538 E(VDW )=28.587 E(ELEC)=129.580 | | E(HARM)=0.000 E(CDIH)=0.768 E(NCS )=0.000 E(NOE )=0.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1272237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1273209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-32734.582 E(kin)=1399.199 temperature=50.258 | | Etotal =-34133.781 grad(E)=10.846 E(BOND)=1495.391 E(ANGL)=635.819 | | E(DIHE)=3857.674 E(IMPR)=167.136 E(VDW )=3302.113 E(ELEC)=-43657.939 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=59.203 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-32693.915 E(kin)=1403.321 temperature=50.406 | | Etotal =-34097.236 grad(E)=11.100 E(BOND)=1476.105 E(ANGL)=664.309 | | E(DIHE)=3856.425 E(IMPR)=164.070 E(VDW )=3218.089 E(ELEC)=-43538.964 | | E(HARM)=0.000 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=56.106 | | 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)=30.628 E(kin)=18.086 temperature=0.650 | | Etotal =32.680 grad(E)=0.219 E(BOND)=19.104 E(ANGL)=15.610 | | E(DIHE)=1.853 E(IMPR)=3.801 E(VDW )=51.852 E(ELEC)=75.905 | | E(HARM)=0.000 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=1.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-32519.028 E(kin)=1445.213 temperature=51.910 | | Etotal =-33964.242 grad(E)=11.426 E(BOND)=1492.570 E(ANGL)=681.997 | | E(DIHE)=3859.091 E(IMPR)=170.506 E(VDW )=3148.629 E(ELEC)=-43380.530 | | E(HARM)=0.000 E(CDIH)=6.928 E(NCS )=0.000 E(NOE )=56.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=245.498 E(kin)=57.578 temperature=2.068 | | Etotal =196.664 grad(E)=0.535 E(BOND)=34.424 E(ANGL)=35.191 | | E(DIHE)=5.095 E(IMPR)=9.225 E(VDW )=81.102 E(ELEC)=190.729 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=1.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1273771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1274218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32715.331 E(kin)=1411.341 temperature=50.694 | | Etotal =-34126.671 grad(E)=10.809 E(BOND)=1471.505 E(ANGL)=652.565 | | E(DIHE)=3867.348 E(IMPR)=169.342 E(VDW )=3161.336 E(ELEC)=-43507.675 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=52.329 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32728.292 E(kin)=1390.000 temperature=49.927 | | Etotal =-34118.292 grad(E)=11.026 E(BOND)=1474.145 E(ANGL)=661.867 | | E(DIHE)=3863.829 E(IMPR)=165.140 E(VDW )=3248.977 E(ELEC)=-43593.124 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=54.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.802 E(kin)=14.943 temperature=0.537 | | Etotal =16.579 grad(E)=0.199 E(BOND)=16.795 E(ANGL)=11.186 | | E(DIHE)=2.846 E(IMPR)=2.603 E(VDW )=42.661 E(ELEC)=49.937 | | E(HARM)=0.000 E(CDIH)=0.704 E(NCS )=0.000 E(NOE )=2.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-32588.783 E(kin)=1426.809 temperature=51.249 | | Etotal =-34015.592 grad(E)=11.292 E(BOND)=1486.429 E(ANGL)=675.287 | | E(DIHE)=3860.671 E(IMPR)=168.717 E(VDW )=3182.078 E(ELEC)=-43451.395 | | E(HARM)=0.000 E(CDIH)=6.719 E(NCS )=0.000 E(NOE )=55.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=223.432 E(kin)=54.424 temperature=1.955 | | Etotal =176.493 grad(E)=0.489 E(BOND)=30.976 E(ANGL)=30.942 | | E(DIHE)=5.000 E(IMPR)=8.086 E(VDW )=85.026 E(ELEC)=187.421 | | E(HARM)=0.000 E(CDIH)=0.793 E(NCS )=0.000 E(NOE )=2.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1275093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-32671.395 E(kin)=1373.438 temperature=49.332 | | Etotal =-34044.832 grad(E)=11.313 E(BOND)=1507.957 E(ANGL)=697.428 | | E(DIHE)=3864.462 E(IMPR)=172.786 E(VDW )=3172.578 E(ELEC)=-43520.228 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=54.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32692.482 E(kin)=1386.371 temperature=49.797 | | Etotal =-34078.853 grad(E)=11.090 E(BOND)=1470.252 E(ANGL)=672.233 | | E(DIHE)=3865.645 E(IMPR)=166.149 E(VDW )=3146.908 E(ELEC)=-43463.867 | | E(HARM)=0.000 E(CDIH)=7.442 E(NCS )=0.000 E(NOE )=56.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.159 E(kin)=10.286 temperature=0.369 | | Etotal =17.225 grad(E)=0.134 E(BOND)=18.549 E(ANGL)=9.047 | | E(DIHE)=2.802 E(IMPR)=3.249 E(VDW )=15.873 E(ELEC)=20.907 | | E(HARM)=0.000 E(CDIH)=0.876 E(NCS )=0.000 E(NOE )=1.976 | | 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)=-32614.708 E(kin)=1416.699 temperature=50.886 | | Etotal =-34031.407 grad(E)=11.242 E(BOND)=1482.384 E(ANGL)=674.524 | | E(DIHE)=3861.914 E(IMPR)=168.075 E(VDW )=3173.286 E(ELEC)=-43454.513 | | E(HARM)=0.000 E(CDIH)=6.900 E(NCS )=0.000 E(NOE )=56.022 | | 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 200 steps ----------------------- | E(kin)+E(total)=198.766 E(kin)=50.543 temperature=1.815 | | Etotal =155.521 grad(E)=0.438 E(BOND)=29.235 E(ANGL)=27.207 | | E(DIHE)=5.035 E(IMPR)=7.274 E(VDW )=75.611 E(ELEC)=162.737 | | E(HARM)=0.000 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=2.147 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 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: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 SELRPN: 1413 atoms have been selected out of 9340 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 SELRPN: 9340 atoms have been selected out of 9340 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: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 SELRPN: 15 atoms have been selected out of 9340 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: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 SELRPN: 6 atoms have been selected out of 9340 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 SELRPN: 12 atoms have been selected out of 9340 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: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 SELRPN: 8 atoms have been selected out of 9340 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 161 atoms have been selected out of 9340 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 SELRPN: 173 atoms have been selected out of 9340 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9340 atoms have been selected out of 9340 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= 28020 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 velocity [A/ps] : -0.00003 0.00641 0.00166 ang. mom. [amu A/ps] : 30867.45410-108674.61224 74789.54184 kin. ener. [Kcal/mol] : 0.02449 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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)=-33349.096 E(kin)=695.736 temperature=24.990 | | Etotal =-34044.832 grad(E)=11.313 E(BOND)=1507.957 E(ANGL)=697.428 | | E(DIHE)=3864.462 E(IMPR)=172.786 E(VDW )=3172.578 E(ELEC)=-43520.228 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=54.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1275786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-34113.597 E(kin)=720.564 temperature=25.882 | | Etotal =-34834.161 grad(E)=7.862 E(BOND)=1336.300 E(ANGL)=533.548 | | E(DIHE)=3859.058 E(IMPR)=130.795 E(VDW )=3248.612 E(ELEC)=-43997.288 | | E(HARM)=0.000 E(CDIH)=5.615 E(NCS )=0.000 E(NOE )=49.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33835.687 E(kin)=789.225 temperature=28.348 | | Etotal =-34624.912 grad(E)=8.554 E(BOND)=1336.484 E(ANGL)=561.155 | | E(DIHE)=3860.380 E(IMPR)=143.030 E(VDW )=3157.711 E(ELEC)=-43744.197 | | E(HARM)=0.000 E(CDIH)=6.699 E(NCS )=0.000 E(NOE )=53.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=232.209 E(kin)=52.407 temperature=1.882 | | Etotal =189.991 grad(E)=0.735 E(BOND)=32.756 E(ANGL)=33.169 | | E(DIHE)=3.945 E(IMPR)=6.940 E(VDW )=36.666 E(ELEC)=147.991 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=2.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1276903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-34201.354 E(kin)=704.170 temperature=25.293 | | Etotal =-34905.524 grad(E)=7.440 E(BOND)=1331.894 E(ANGL)=503.070 | | E(DIHE)=3856.418 E(IMPR)=136.413 E(VDW )=3391.970 E(ELEC)=-44183.514 | | E(HARM)=0.000 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=52.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34168.704 E(kin)=706.052 temperature=25.361 | | Etotal =-34874.756 grad(E)=7.703 E(BOND)=1310.685 E(ANGL)=520.157 | | E(DIHE)=3854.948 E(IMPR)=133.705 E(VDW )=3346.702 E(ELEC)=-44098.734 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=52.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.711 E(kin)=14.040 temperature=0.504 | | Etotal =23.922 grad(E)=0.269 E(BOND)=20.027 E(ANGL)=10.570 | | E(DIHE)=1.938 E(IMPR)=1.900 E(VDW )=39.201 E(ELEC)=59.449 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=1.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-34002.195 E(kin)=747.639 temperature=26.854 | | Etotal =-34749.834 grad(E)=8.129 E(BOND)=1323.585 E(ANGL)=540.656 | | E(DIHE)=3857.664 E(IMPR)=138.368 E(VDW )=3252.206 E(ELEC)=-43921.465 | | E(HARM)=0.000 E(CDIH)=6.047 E(NCS )=0.000 E(NOE )=53.106 | | 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)=234.450 E(kin)=56.580 temperature=2.032 | | Etotal =184.228 grad(E)=0.698 E(BOND)=30.057 E(ANGL)=32.034 | | E(DIHE)=4.127 E(IMPR)=6.901 E(VDW )=101.833 E(ELEC)=210.100 | | E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=2.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1277925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-34201.357 E(kin)=713.937 temperature=25.644 | | Etotal =-34915.295 grad(E)=7.451 E(BOND)=1307.864 E(ANGL)=504.954 | | E(DIHE)=3856.550 E(IMPR)=133.962 E(VDW )=3318.582 E(ELEC)=-44094.524 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=51.785 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34206.736 E(kin)=696.374 temperature=25.013 | | Etotal =-34903.110 grad(E)=7.607 E(BOND)=1310.009 E(ANGL)=515.560 | | E(DIHE)=3857.171 E(IMPR)=132.498 E(VDW )=3362.778 E(ELEC)=-44138.755 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=51.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.712 E(kin)=10.445 temperature=0.375 | | Etotal =11.029 grad(E)=0.166 E(BOND)=16.883 E(ANGL)=7.701 | | E(DIHE)=2.014 E(IMPR)=1.499 E(VDW )=19.161 E(ELEC)=26.428 | | E(HARM)=0.000 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=0.814 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-34070.376 E(kin)=730.550 temperature=26.241 | | Etotal =-34800.926 grad(E)=7.955 E(BOND)=1319.059 E(ANGL)=532.290 | | E(DIHE)=3857.500 E(IMPR)=136.411 E(VDW )=3289.064 E(ELEC)=-43993.895 | | E(HARM)=0.000 E(CDIH)=5.961 E(NCS )=0.000 E(NOE )=52.684 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=214.357 E(kin)=52.484 temperature=1.885 | | Etotal =166.997 grad(E)=0.628 E(BOND)=27.171 E(ANGL)=29.049 | | E(DIHE)=3.573 E(IMPR)=6.337 E(VDW )=98.755 E(ELEC)=200.382 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=1.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1278960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-34158.669 E(kin)=673.709 temperature=24.199 | | Etotal =-34832.378 grad(E)=8.010 E(BOND)=1333.667 E(ANGL)=536.433 | | E(DIHE)=3853.389 E(IMPR)=137.194 E(VDW )=3294.526 E(ELEC)=-44044.535 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=50.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34192.690 E(kin)=690.231 temperature=24.792 | | Etotal =-34882.922 grad(E)=7.650 E(BOND)=1306.976 E(ANGL)=514.979 | | E(DIHE)=3855.362 E(IMPR)=132.573 E(VDW )=3287.611 E(ELEC)=-44039.267 | | E(HARM)=0.000 E(CDIH)=6.014 E(NCS )=0.000 E(NOE )=52.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.947 E(kin)=8.485 temperature=0.305 | | Etotal =21.414 grad(E)=0.123 E(BOND)=17.792 E(ANGL)=7.357 | | E(DIHE)=1.686 E(IMPR)=2.210 E(VDW )=10.211 E(ELEC)=23.981 | | E(HARM)=0.000 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=1.004 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-34100.954 E(kin)=720.471 temperature=25.878 | | Etotal =-34821.425 grad(E)=7.879 E(BOND)=1316.039 E(ANGL)=527.963 | | E(DIHE)=3856.965 E(IMPR)=135.452 E(VDW )=3288.701 E(ELEC)=-44005.238 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=52.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.211 E(kin)=48.875 temperature=1.756 | | Etotal =149.302 grad(E)=0.563 E(BOND)=25.694 E(ANGL)=26.506 | | E(DIHE)=3.338 E(IMPR)=5.839 E(VDW )=85.679 E(ELEC)=175.055 | | E(HARM)=0.000 E(CDIH)=0.719 E(NCS )=0.000 E(NOE )=1.784 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.82590 -2.75339 -11.25693 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= 28020 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-34832.378 grad(E)=8.010 E(BOND)=1333.667 E(ANGL)=536.433 | | E(DIHE)=3853.389 E(IMPR)=137.194 E(VDW )=3294.526 E(ELEC)=-44044.535 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=50.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-34840.312 grad(E)=7.859 E(BOND)=1330.048 E(ANGL)=533.020 | | E(DIHE)=3853.336 E(IMPR)=136.525 E(VDW )=3294.413 E(ELEC)=-44044.585 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=50.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-34904.922 grad(E)=6.552 E(BOND)=1300.009 E(ANGL)=505.596 | | E(DIHE)=3852.895 E(IMPR)=131.371 E(VDW )=3293.446 E(ELEC)=-44045.030 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=50.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-35044.698 grad(E)=4.417 E(BOND)=1219.341 E(ANGL)=456.361 | | E(DIHE)=3851.520 E(IMPR)=128.301 E(VDW )=3290.111 E(ELEC)=-44047.154 | | E(HARM)=0.000 E(CDIH)=6.064 E(NCS )=0.000 E(NOE )=50.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-35081.144 grad(E)=6.403 E(BOND)=1179.488 E(ANGL)=444.996 | | E(DIHE)=3851.039 E(IMPR)=146.298 E(VDW )=3285.730 E(ELEC)=-44045.689 | | E(HARM)=0.000 E(CDIH)=6.284 E(NCS )=0.000 E(NOE )=50.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-35089.669 grad(E)=4.257 E(BOND)=1188.061 E(ANGL)=447.483 | | E(DIHE)=3851.136 E(IMPR)=125.879 E(VDW )=3286.981 E(ELEC)=-44046.133 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=50.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-35142.105 grad(E)=2.268 E(BOND)=1163.345 E(ANGL)=432.290 | | E(DIHE)=3851.600 E(IMPR)=115.763 E(VDW )=3282.372 E(ELEC)=-44044.339 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=50.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-35145.760 grad(E)=2.672 E(BOND)=1161.247 E(ANGL)=429.783 | | E(DIHE)=3851.814 E(IMPR)=117.302 E(VDW )=3280.939 E(ELEC)=-44043.727 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=50.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-35165.724 grad(E)=2.868 E(BOND)=1153.977 E(ANGL)=424.313 | | E(DIHE)=3852.193 E(IMPR)=115.879 E(VDW )=3276.698 E(ELEC)=-44045.072 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=50.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-35165.912 grad(E)=2.606 E(BOND)=1154.314 E(ANGL)=424.591 | | E(DIHE)=3852.143 E(IMPR)=114.605 E(VDW )=3277.058 E(ELEC)=-44044.954 | | E(HARM)=0.000 E(CDIH)=5.772 E(NCS )=0.000 E(NOE )=50.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-35187.654 grad(E)=2.606 E(BOND)=1147.816 E(ANGL)=419.589 | | E(DIHE)=3852.172 E(IMPR)=114.337 E(VDW )=3272.261 E(ELEC)=-44049.829 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=50.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-35188.054 grad(E)=2.983 E(BOND)=1147.479 E(ANGL)=419.192 | | E(DIHE)=3852.190 E(IMPR)=116.156 E(VDW )=3271.552 E(ELEC)=-44050.585 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=50.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-35214.302 grad(E)=2.158 E(BOND)=1145.429 E(ANGL)=415.003 | | E(DIHE)=3851.989 E(IMPR)=111.172 E(VDW )=3265.515 E(ELEC)=-44059.347 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=50.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-35215.234 grad(E)=2.561 E(BOND)=1146.233 E(ANGL)=414.833 | | E(DIHE)=3851.979 E(IMPR)=112.850 E(VDW )=3264.248 E(ELEC)=-44061.330 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=50.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-35233.370 grad(E)=2.741 E(BOND)=1146.385 E(ANGL)=411.099 | | E(DIHE)=3852.195 E(IMPR)=114.035 E(VDW )=3258.697 E(ELEC)=-44071.898 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=50.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-35233.535 grad(E)=2.495 E(BOND)=1146.049 E(ANGL)=411.225 | | E(DIHE)=3852.168 E(IMPR)=112.772 E(VDW )=3259.145 E(ELEC)=-44070.987 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=50.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-35257.027 grad(E)=1.834 E(BOND)=1147.123 E(ANGL)=407.421 | | E(DIHE)=3852.350 E(IMPR)=109.146 E(VDW )=3254.009 E(ELEC)=-44083.045 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=50.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-35260.369 grad(E)=2.486 E(BOND)=1150.654 E(ANGL)=407.095 | | E(DIHE)=3852.518 E(IMPR)=111.452 E(VDW )=3251.524 E(ELEC)=-44089.579 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=50.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-35289.461 grad(E)=2.592 E(BOND)=1151.962 E(ANGL)=404.711 | | E(DIHE)=3852.306 E(IMPR)=112.406 E(VDW )=3245.151 E(ELEC)=-44111.839 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=50.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-35289.705 grad(E)=2.841 E(BOND)=1152.789 E(ANGL)=405.017 | | E(DIHE)=3852.300 E(IMPR)=113.762 E(VDW )=3244.625 E(ELEC)=-44114.059 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=50.661 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-35300.491 grad(E)=4.430 E(BOND)=1160.272 E(ANGL)=406.705 | | E(DIHE)=3851.962 E(IMPR)=122.963 E(VDW )=3240.163 E(ELEC)=-44138.538 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=50.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-35307.675 grad(E)=2.482 E(BOND)=1155.185 E(ANGL)=404.954 | | E(DIHE)=3852.062 E(IMPR)=111.735 E(VDW )=3241.572 E(ELEC)=-44129.084 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=50.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-35324.977 grad(E)=1.616 E(BOND)=1156.039 E(ANGL)=402.264 | | E(DIHE)=3851.643 E(IMPR)=109.189 E(VDW )=3239.793 E(ELEC)=-44139.823 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=50.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-35326.240 grad(E)=2.003 E(BOND)=1157.770 E(ANGL)=401.949 | | E(DIHE)=3851.518 E(IMPR)=110.810 E(VDW )=3239.323 E(ELEC)=-44143.600 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=50.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-35336.187 grad(E)=2.118 E(BOND)=1158.552 E(ANGL)=399.922 | | E(DIHE)=3851.287 E(IMPR)=111.431 E(VDW )=3238.162 E(ELEC)=-44151.321 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=50.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-35336.509 grad(E)=1.774 E(BOND)=1158.070 E(ANGL)=400.004 | | E(DIHE)=3851.315 E(IMPR)=110.159 E(VDW )=3238.300 E(ELEC)=-44150.163 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=50.674 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-35347.115 grad(E)=1.386 E(BOND)=1156.007 E(ANGL)=398.529 | | E(DIHE)=3851.380 E(IMPR)=107.810 E(VDW )=3237.726 E(ELEC)=-44154.201 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=50.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-35348.295 grad(E)=1.854 E(BOND)=1155.927 E(ANGL)=398.374 | | E(DIHE)=3851.434 E(IMPR)=108.879 E(VDW )=3237.555 E(ELEC)=-44156.065 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=50.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-35362.424 grad(E)=1.827 E(BOND)=1151.742 E(ANGL)=397.180 | | E(DIHE)=3850.771 E(IMPR)=108.140 E(VDW )=3237.129 E(ELEC)=-44163.349 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=50.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-35363.005 grad(E)=2.233 E(BOND)=1151.368 E(ANGL)=397.389 | | E(DIHE)=3850.624 E(IMPR)=109.565 E(VDW )=3237.126 E(ELEC)=-44165.150 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=50.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-35374.752 grad(E)=2.130 E(BOND)=1148.481 E(ANGL)=398.784 | | E(DIHE)=3849.700 E(IMPR)=110.019 E(VDW )=3237.336 E(ELEC)=-44175.694 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=51.199 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-35375.249 grad(E)=1.733 E(BOND)=1148.504 E(ANGL)=398.236 | | E(DIHE)=3849.843 E(IMPR)=108.356 E(VDW )=3237.225 E(ELEC)=-44173.931 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=51.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-35385.617 grad(E)=1.061 E(BOND)=1145.877 E(ANGL)=397.742 | | E(DIHE)=3849.841 E(IMPR)=106.350 E(VDW )=3237.216 E(ELEC)=-44179.069 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=51.262 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-35387.667 grad(E)=1.336 E(BOND)=1145.933 E(ANGL)=398.347 | | E(DIHE)=3849.881 E(IMPR)=106.960 E(VDW )=3237.377 E(ELEC)=-44182.575 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=51.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-35395.608 grad(E)=1.499 E(BOND)=1144.149 E(ANGL)=396.518 | | E(DIHE)=3849.729 E(IMPR)=107.106 E(VDW )=3237.366 E(ELEC)=-44186.919 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=51.444 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-35395.653 grad(E)=1.618 E(BOND)=1144.139 E(ANGL)=396.463 | | E(DIHE)=3849.722 E(IMPR)=107.464 E(VDW )=3237.379 E(ELEC)=-44187.272 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=51.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-35402.536 grad(E)=2.009 E(BOND)=1143.516 E(ANGL)=394.637 | | E(DIHE)=3849.332 E(IMPR)=109.265 E(VDW )=3237.449 E(ELEC)=-44193.447 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=51.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-35402.669 grad(E)=1.755 E(BOND)=1143.448 E(ANGL)=394.755 | | E(DIHE)=3849.374 E(IMPR)=108.360 E(VDW )=3237.419 E(ELEC)=-44192.701 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=51.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-35412.501 grad(E)=1.214 E(BOND)=1143.690 E(ANGL)=393.577 | | E(DIHE)=3849.085 E(IMPR)=107.089 E(VDW )=3237.594 E(ELEC)=-44200.403 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=51.623 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-35414.391 grad(E)=1.648 E(BOND)=1145.090 E(ANGL)=393.648 | | E(DIHE)=3848.928 E(IMPR)=108.547 E(VDW )=3237.892 E(ELEC)=-44205.531 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=51.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-35421.722 grad(E)=2.180 E(BOND)=1148.757 E(ANGL)=394.036 | | E(DIHE)=3848.793 E(IMPR)=110.872 E(VDW )=3239.246 E(ELEC)=-44220.359 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=51.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-35422.404 grad(E)=1.646 E(BOND)=1147.535 E(ANGL)=393.696 | | E(DIHE)=3848.810 E(IMPR)=108.756 E(VDW )=3238.876 E(ELEC)=-44217.023 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=51.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-35431.481 grad(E)=1.308 E(BOND)=1150.062 E(ANGL)=393.655 | | E(DIHE)=3848.469 E(IMPR)=108.006 E(VDW )=3240.479 E(ELEC)=-44228.945 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=51.977 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-35431.655 grad(E)=1.494 E(BOND)=1150.800 E(ANGL)=393.852 | | E(DIHE)=3848.426 E(IMPR)=108.540 E(VDW )=3240.776 E(ELEC)=-44230.831 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=52.004 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-35438.983 grad(E)=1.542 E(BOND)=1152.005 E(ANGL)=392.232 | | E(DIHE)=3848.283 E(IMPR)=108.425 E(VDW )=3242.922 E(ELEC)=-44239.922 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=52.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-35438.994 grad(E)=1.484 E(BOND)=1151.903 E(ANGL)=392.255 | | E(DIHE)=3848.286 E(IMPR)=108.253 E(VDW )=3242.834 E(ELEC)=-44239.585 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=52.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-35445.423 grad(E)=1.476 E(BOND)=1152.345 E(ANGL)=390.070 | | E(DIHE)=3848.151 E(IMPR)=107.956 E(VDW )=3245.350 E(ELEC)=-44246.697 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=52.140 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-35445.503 grad(E)=1.321 E(BOND)=1152.128 E(ANGL)=390.189 | | E(DIHE)=3848.160 E(IMPR)=107.567 E(VDW )=3245.080 E(ELEC)=-44245.990 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=52.136 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-35451.721 grad(E)=0.970 E(BOND)=1152.185 E(ANGL)=388.682 | | E(DIHE)=3848.188 E(IMPR)=106.606 E(VDW )=3247.079 E(ELEC)=-44251.702 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=52.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-35451.993 grad(E)=1.171 E(BOND)=1152.521 E(ANGL)=388.489 | | E(DIHE)=3848.209 E(IMPR)=107.103 E(VDW )=3247.629 E(ELEC)=-44253.163 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=52.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-35457.652 grad(E)=1.273 E(BOND)=1152.549 E(ANGL)=387.917 | | E(DIHE)=3848.151 E(IMPR)=107.108 E(VDW )=3250.048 E(ELEC)=-44260.340 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=51.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-35457.721 grad(E)=1.422 E(BOND)=1152.716 E(ANGL)=387.950 | | E(DIHE)=3848.148 E(IMPR)=107.442 E(VDW )=3250.362 E(ELEC)=-44261.222 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=51.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-35462.368 grad(E)=1.496 E(BOND)=1152.697 E(ANGL)=388.032 | | E(DIHE)=3848.133 E(IMPR)=107.686 E(VDW )=3253.343 E(ELEC)=-44269.015 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=51.840 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-35462.540 grad(E)=1.238 E(BOND)=1152.542 E(ANGL)=387.911 | | E(DIHE)=3848.130 E(IMPR)=107.037 E(VDW )=3252.850 E(ELEC)=-44267.781 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=51.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-35467.801 grad(E)=0.925 E(BOND)=1150.344 E(ANGL)=387.430 | | E(DIHE)=3848.054 E(IMPR)=106.358 E(VDW )=3254.867 E(ELEC)=-44271.676 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=51.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-35469.066 grad(E)=1.335 E(BOND)=1149.455 E(ANGL)=387.622 | | E(DIHE)=3848.017 E(IMPR)=107.122 E(VDW )=3256.546 E(ELEC)=-44274.722 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=51.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-35471.373 grad(E)=1.978 E(BOND)=1147.264 E(ANGL)=388.302 | | E(DIHE)=3847.791 E(IMPR)=108.642 E(VDW )=3260.748 E(ELEC)=-44280.975 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=51.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-35473.029 grad(E)=1.081 E(BOND)=1147.712 E(ANGL)=387.751 | | E(DIHE)=3847.867 E(IMPR)=106.260 E(VDW )=3259.047 E(ELEC)=-44278.528 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=51.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-35476.709 grad(E)=0.739 E(BOND)=1146.575 E(ANGL)=387.361 | | E(DIHE)=3847.676 E(IMPR)=105.836 E(VDW )=3260.750 E(ELEC)=-44281.614 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=51.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-35477.481 grad(E)=1.003 E(BOND)=1146.329 E(ANGL)=387.449 | | E(DIHE)=3847.557 E(IMPR)=106.356 E(VDW )=3262.011 E(ELEC)=-44283.811 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=51.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1279626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-35480.544 grad(E)=1.310 E(BOND)=1146.991 E(ANGL)=387.704 | | E(DIHE)=3847.171 E(IMPR)=106.801 E(VDW )=3264.759 E(ELEC)=-44290.698 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=51.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-35480.674 grad(E)=1.077 E(BOND)=1146.756 E(ANGL)=387.589 | | E(DIHE)=3847.231 E(IMPR)=106.298 E(VDW )=3264.285 E(ELEC)=-44289.541 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=51.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-35484.548 grad(E)=0.842 E(BOND)=1147.724 E(ANGL)=387.622 | | E(DIHE)=3847.364 E(IMPR)=105.429 E(VDW )=3266.657 E(ELEC)=-44296.233 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=51.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-35484.735 grad(E)=1.029 E(BOND)=1148.194 E(ANGL)=387.766 | | E(DIHE)=3847.409 E(IMPR)=105.673 E(VDW )=3267.327 E(ELEC)=-44298.055 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=51.596 | | 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= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-35489.440 grad(E)=0.859 E(BOND)=1149.269 E(ANGL)=387.502 | | E(DIHE)=3847.311 E(IMPR)=105.377 E(VDW )=3270.098 E(ELEC)=-44305.804 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=51.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-35489.798 grad(E)=1.109 E(BOND)=1150.041 E(ANGL)=387.637 | | E(DIHE)=3847.293 E(IMPR)=105.921 E(VDW )=3271.151 E(ELEC)=-44308.607 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=51.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-35491.337 grad(E)=2.076 E(BOND)=1151.759 E(ANGL)=387.395 | | E(DIHE)=3847.391 E(IMPR)=108.700 E(VDW )=3274.924 E(ELEC)=-44317.941 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=51.540 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-35492.783 grad(E)=1.137 E(BOND)=1150.741 E(ANGL)=387.285 | | E(DIHE)=3847.342 E(IMPR)=106.086 E(VDW )=3273.330 E(ELEC)=-44314.116 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=51.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-35496.459 grad(E)=0.749 E(BOND)=1151.267 E(ANGL)=386.794 | | E(DIHE)=3847.561 E(IMPR)=105.178 E(VDW )=3275.589 E(ELEC)=-44319.277 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=51.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-35496.668 grad(E)=0.912 E(BOND)=1151.678 E(ANGL)=386.797 | | E(DIHE)=3847.636 E(IMPR)=105.352 E(VDW )=3276.297 E(ELEC)=-44320.829 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=51.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-35499.941 grad(E)=0.768 E(BOND)=1151.953 E(ANGL)=386.539 | | E(DIHE)=3847.575 E(IMPR)=105.040 E(VDW )=3278.339 E(ELEC)=-44325.903 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=51.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-35500.285 grad(E)=1.034 E(BOND)=1152.366 E(ANGL)=386.593 | | E(DIHE)=3847.562 E(IMPR)=105.479 E(VDW )=3279.285 E(ELEC)=-44328.163 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=51.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-35503.420 grad(E)=1.053 E(BOND)=1153.217 E(ANGL)=387.304 | | E(DIHE)=3847.442 E(IMPR)=105.389 E(VDW )=3282.377 E(ELEC)=-44335.803 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=51.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-35503.477 grad(E)=0.921 E(BOND)=1153.029 E(ANGL)=387.162 | | E(DIHE)=3847.453 E(IMPR)=105.138 E(VDW )=3282.001 E(ELEC)=-44334.905 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=51.444 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-35506.666 grad(E)=0.726 E(BOND)=1152.497 E(ANGL)=387.735 | | E(DIHE)=3847.244 E(IMPR)=104.697 E(VDW )=3284.197 E(ELEC)=-44339.455 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=51.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-35506.897 grad(E)=0.925 E(BOND)=1152.553 E(ANGL)=388.089 | | E(DIHE)=3847.186 E(IMPR)=104.959 E(VDW )=3284.995 E(ELEC)=-44341.049 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=51.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-35509.031 grad(E)=1.368 E(BOND)=1150.887 E(ANGL)=388.164 | | E(DIHE)=3847.111 E(IMPR)=105.685 E(VDW )=3288.397 E(ELEC)=-44345.515 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=51.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-35509.383 grad(E)=0.961 E(BOND)=1151.179 E(ANGL)=388.034 | | E(DIHE)=3847.126 E(IMPR)=104.862 E(VDW )=3287.447 E(ELEC)=-44344.298 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=51.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-35512.310 grad(E)=0.695 E(BOND)=1149.488 E(ANGL)=387.764 | | E(DIHE)=3847.073 E(IMPR)=104.219 E(VDW )=3290.102 E(ELEC)=-44347.247 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=51.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-35512.406 grad(E)=0.818 E(BOND)=1149.261 E(ANGL)=387.798 | | E(DIHE)=3847.070 E(IMPR)=104.348 E(VDW )=3290.691 E(ELEC)=-44347.882 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=51.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-35515.055 grad(E)=0.720 E(BOND)=1148.539 E(ANGL)=387.925 | | E(DIHE)=3846.739 E(IMPR)=104.194 E(VDW )=3293.208 E(ELEC)=-44351.869 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=51.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-35515.178 grad(E)=0.885 E(BOND)=1148.499 E(ANGL)=388.063 | | E(DIHE)=3846.660 E(IMPR)=104.442 E(VDW )=3293.894 E(ELEC)=-44352.929 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=51.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-35516.262 grad(E)=1.424 E(BOND)=1149.175 E(ANGL)=388.647 | | E(DIHE)=3846.533 E(IMPR)=105.575 E(VDW )=3297.150 E(ELEC)=-44359.417 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=51.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-35516.900 grad(E)=0.820 E(BOND)=1148.766 E(ANGL)=388.312 | | E(DIHE)=3846.576 E(IMPR)=104.403 E(VDW )=3295.901 E(ELEC)=-44356.965 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=51.128 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-35519.006 grad(E)=0.548 E(BOND)=1149.196 E(ANGL)=388.172 | | E(DIHE)=3846.712 E(IMPR)=104.069 E(VDW )=3297.649 E(ELEC)=-44360.866 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=51.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-35519.469 grad(E)=0.735 E(BOND)=1149.833 E(ANGL)=388.265 | | E(DIHE)=3846.828 E(IMPR)=104.333 E(VDW )=3298.968 E(ELEC)=-44363.743 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=51.098 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-35521.956 grad(E)=0.729 E(BOND)=1150.186 E(ANGL)=387.502 | | E(DIHE)=3846.903 E(IMPR)=104.399 E(VDW )=3301.612 E(ELEC)=-44368.653 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=51.095 | | E(COUP)=0.000 E(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 =-35522.062 grad(E)=0.894 E(BOND)=1150.417 E(ANGL)=387.398 | | E(DIHE)=3846.926 E(IMPR)=104.676 E(VDW )=3302.294 E(ELEC)=-44369.889 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=51.095 | | E(COUP)=0.000 E(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 =-35524.271 grad(E)=0.954 E(BOND)=1151.237 E(ANGL)=386.919 | | E(DIHE)=3846.993 E(IMPR)=104.662 E(VDW )=3305.802 E(ELEC)=-44375.963 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=51.102 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-35524.320 grad(E)=0.823 E(BOND)=1151.068 E(ANGL)=386.938 | | E(DIHE)=3846.982 E(IMPR)=104.451 E(VDW )=3305.342 E(ELEC)=-44375.183 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=51.101 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-35526.767 grad(E)=0.618 E(BOND)=1151.750 E(ANGL)=386.970 | | E(DIHE)=3847.093 E(IMPR)=103.851 E(VDW )=3308.006 E(ELEC)=-44380.445 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=51.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-35526.966 grad(E)=0.793 E(BOND)=1152.225 E(ANGL)=387.108 | | E(DIHE)=3847.143 E(IMPR)=103.946 E(VDW )=3309.032 E(ELEC)=-44382.422 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=51.117 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-35528.622 grad(E)=1.113 E(BOND)=1153.559 E(ANGL)=387.290 | | E(DIHE)=3847.129 E(IMPR)=104.868 E(VDW )=3312.710 E(ELEC)=-44390.206 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=51.159 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-35528.815 grad(E)=0.819 E(BOND)=1153.127 E(ANGL)=387.176 | | E(DIHE)=3847.129 E(IMPR)=104.247 E(VDW )=3311.798 E(ELEC)=-44388.307 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=51.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-35530.938 grad(E)=0.641 E(BOND)=1153.818 E(ANGL)=387.037 | | E(DIHE)=3847.088 E(IMPR)=104.330 E(VDW )=3314.669 E(ELEC)=-44394.012 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=51.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-35530.986 grad(E)=0.739 E(BOND)=1154.027 E(ANGL)=387.064 | | E(DIHE)=3847.083 E(IMPR)=104.501 E(VDW )=3315.175 E(ELEC)=-44395.000 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=51.203 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-35532.753 grad(E)=0.846 E(BOND)=1153.959 E(ANGL)=386.497 | | E(DIHE)=3847.123 E(IMPR)=104.792 E(VDW )=3317.796 E(ELEC)=-44399.042 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=51.233 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-35532.753 grad(E)=0.847 E(BOND)=1153.959 E(ANGL)=386.497 | | E(DIHE)=3847.123 E(IMPR)=104.793 E(VDW )=3317.797 E(ELEC)=-44399.044 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=51.233 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-35534.703 grad(E)=0.650 E(BOND)=1153.517 E(ANGL)=385.826 | | E(DIHE)=3847.229 E(IMPR)=104.595 E(VDW )=3320.354 E(ELEC)=-44402.332 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=51.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-35534.724 grad(E)=0.718 E(BOND)=1153.512 E(ANGL)=385.781 | | E(DIHE)=3847.242 E(IMPR)=104.683 E(VDW )=3320.652 E(ELEC)=-44402.708 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=51.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-35536.700 grad(E)=0.538 E(BOND)=1152.755 E(ANGL)=385.329 | | E(DIHE)=3847.366 E(IMPR)=104.459 E(VDW )=3322.694 E(ELEC)=-44405.432 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=51.172 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-35537.051 grad(E)=0.752 E(BOND)=1152.536 E(ANGL)=385.203 | | E(DIHE)=3847.455 E(IMPR)=104.736 E(VDW )=3324.017 E(ELEC)=-44407.154 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=51.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-35538.465 grad(E)=1.061 E(BOND)=1152.215 E(ANGL)=385.829 | | E(DIHE)=3847.445 E(IMPR)=104.970 E(VDW )=3327.516 E(ELEC)=-44412.497 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=51.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-35538.723 grad(E)=0.733 E(BOND)=1152.183 E(ANGL)=385.569 | | E(DIHE)=3847.443 E(IMPR)=104.486 E(VDW )=3326.516 E(ELEC)=-44410.996 | | E(HARM)=0.000 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=51.062 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-35540.544 grad(E)=0.564 E(BOND)=1152.049 E(ANGL)=386.267 | | E(DIHE)=3847.194 E(IMPR)=104.377 E(VDW )=3328.872 E(ELEC)=-44415.163 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=51.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-35540.584 grad(E)=0.649 E(BOND)=1152.098 E(ANGL)=386.433 | | E(DIHE)=3847.155 E(IMPR)=104.498 E(VDW )=3329.282 E(ELEC)=-44415.875 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=50.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-35542.129 grad(E)=0.682 E(BOND)=1151.906 E(ANGL)=386.545 | | E(DIHE)=3847.035 E(IMPR)=104.328 E(VDW )=3331.548 E(ELEC)=-44419.264 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=50.969 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-35542.134 grad(E)=0.722 E(BOND)=1151.914 E(ANGL)=386.565 | | E(DIHE)=3847.028 E(IMPR)=104.369 E(VDW )=3331.688 E(ELEC)=-44419.469 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=50.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-35543.685 grad(E)=0.684 E(BOND)=1151.793 E(ANGL)=386.091 | | E(DIHE)=3847.202 E(IMPR)=103.961 E(VDW )=3334.275 E(ELEC)=-44422.863 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=50.961 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-35543.685 grad(E)=0.684 E(BOND)=1151.793 E(ANGL)=386.091 | | E(DIHE)=3847.202 E(IMPR)=103.961 E(VDW )=3334.275 E(ELEC)=-44422.864 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=50.961 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-35545.507 grad(E)=0.507 E(BOND)=1151.986 E(ANGL)=385.719 | | E(DIHE)=3847.040 E(IMPR)=103.749 E(VDW )=3336.779 E(ELEC)=-44426.717 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=50.961 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-35545.693 grad(E)=0.665 E(BOND)=1152.252 E(ANGL)=385.663 | | E(DIHE)=3846.978 E(IMPR)=103.934 E(VDW )=3337.889 E(ELEC)=-44428.396 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=50.963 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-35547.017 grad(E)=1.043 E(BOND)=1153.720 E(ANGL)=386.172 | | E(DIHE)=3846.670 E(IMPR)=104.397 E(VDW )=3341.341 E(ELEC)=-44435.125 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=50.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-35547.149 grad(E)=0.787 E(BOND)=1153.290 E(ANGL)=385.998 | | E(DIHE)=3846.739 E(IMPR)=104.022 E(VDW )=3340.533 E(ELEC)=-44433.572 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=50.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-35548.587 grad(E)=0.631 E(BOND)=1154.621 E(ANGL)=386.364 | | E(DIHE)=3846.638 E(IMPR)=103.758 E(VDW )=3343.267 E(ELEC)=-44438.984 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=50.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-35548.587 grad(E)=0.623 E(BOND)=1154.602 E(ANGL)=386.358 | | E(DIHE)=3846.639 E(IMPR)=103.751 E(VDW )=3343.234 E(ELEC)=-44438.921 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=50.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-35549.994 grad(E)=0.445 E(BOND)=1154.885 E(ANGL)=385.892 | | E(DIHE)=3846.682 E(IMPR)=103.664 E(VDW )=3344.968 E(ELEC)=-44441.885 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=50.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-35550.611 grad(E)=0.629 E(BOND)=1155.600 E(ANGL)=385.563 | | E(DIHE)=3846.753 E(IMPR)=103.959 E(VDW )=3347.134 E(ELEC)=-44445.523 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=50.898 | | 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= 119 ------ stepsize= 0.0004 ----------------------- | Etotal =-35551.750 grad(E)=1.042 E(BOND)=1155.634 E(ANGL)=384.849 | | E(DIHE)=3846.885 E(IMPR)=104.855 E(VDW )=3351.054 E(ELEC)=-44450.848 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=50.895 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-35552.019 grad(E)=0.699 E(BOND)=1155.502 E(ANGL)=384.985 | | E(DIHE)=3846.842 E(IMPR)=104.197 E(VDW )=3349.850 E(ELEC)=-44449.234 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=50.895 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-35553.513 grad(E)=0.580 E(BOND)=1155.320 E(ANGL)=385.034 | | E(DIHE)=3846.725 E(IMPR)=104.262 E(VDW )=3352.443 E(ELEC)=-44452.999 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=50.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-35553.519 grad(E)=0.617 E(BOND)=1155.332 E(ANGL)=385.052 | | E(DIHE)=3846.718 E(IMPR)=104.315 E(VDW )=3352.616 E(ELEC)=-44453.246 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=50.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-35554.911 grad(E)=0.609 E(BOND)=1155.164 E(ANGL)=385.465 | | E(DIHE)=3846.754 E(IMPR)=104.151 E(VDW )=3354.740 E(ELEC)=-44456.889 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=50.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-35554.964 grad(E)=0.739 E(BOND)=1155.185 E(ANGL)=385.604 | | E(DIHE)=3846.764 E(IMPR)=104.276 E(VDW )=3355.253 E(ELEC)=-44457.755 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=50.865 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-35556.353 grad(E)=0.664 E(BOND)=1155.139 E(ANGL)=386.196 | | E(DIHE)=3846.977 E(IMPR)=103.748 E(VDW )=3357.959 E(ELEC)=-44462.164 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=50.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-35556.355 grad(E)=0.638 E(BOND)=1155.130 E(ANGL)=386.166 | | E(DIHE)=3846.969 E(IMPR)=103.734 E(VDW )=3357.856 E(ELEC)=-44461.999 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=50.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-35557.763 grad(E)=0.485 E(BOND)=1154.671 E(ANGL)=385.973 | | E(DIHE)=3847.104 E(IMPR)=103.537 E(VDW )=3359.830 E(ELEC)=-44464.598 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=50.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-35557.969 grad(E)=0.666 E(BOND)=1154.562 E(ANGL)=385.955 | | E(DIHE)=3847.185 E(IMPR)=103.734 E(VDW )=3360.942 E(ELEC)=-44466.038 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=50.729 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-35558.956 grad(E)=0.924 E(BOND)=1153.888 E(ANGL)=385.480 | | E(DIHE)=3847.267 E(IMPR)=104.237 E(VDW )=3364.111 E(ELEC)=-44469.351 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=50.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-35559.132 grad(E)=0.639 E(BOND)=1153.994 E(ANGL)=385.559 | | E(DIHE)=3847.242 E(IMPR)=103.800 E(VDW )=3363.217 E(ELEC)=-44468.429 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=50.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-35560.436 grad(E)=0.460 E(BOND)=1153.541 E(ANGL)=385.328 | | E(DIHE)=3847.162 E(IMPR)=103.512 E(VDW )=3365.363 E(ELEC)=-44470.703 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=50.661 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-35560.500 grad(E)=0.560 E(BOND)=1153.490 E(ANGL)=385.310 | | E(DIHE)=3847.144 E(IMPR)=103.593 E(VDW )=3365.956 E(ELEC)=-44471.323 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=50.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-35561.777 grad(E)=0.498 E(BOND)=1153.647 E(ANGL)=385.212 | | E(DIHE)=3847.093 E(IMPR)=103.402 E(VDW )=3368.091 E(ELEC)=-44474.722 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=50.661 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-35561.843 grad(E)=0.619 E(BOND)=1153.771 E(ANGL)=385.232 | | E(DIHE)=3847.081 E(IMPR)=103.499 E(VDW )=3368.703 E(ELEC)=-44475.683 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=50.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-35562.942 grad(E)=0.695 E(BOND)=1154.853 E(ANGL)=385.501 | | E(DIHE)=3846.966 E(IMPR)=103.707 E(VDW )=3371.407 E(ELEC)=-44481.037 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=50.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-35562.979 grad(E)=0.580 E(BOND)=1154.647 E(ANGL)=385.434 | | E(DIHE)=3846.983 E(IMPR)=103.542 E(VDW )=3370.988 E(ELEC)=-44480.216 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=50.660 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-35564.253 grad(E)=0.477 E(BOND)=1155.479 E(ANGL)=385.552 | | E(DIHE)=3846.929 E(IMPR)=103.514 E(VDW )=3372.950 E(ELEC)=-44484.123 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=50.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-35564.360 grad(E)=0.621 E(BOND)=1155.906 E(ANGL)=385.663 | | E(DIHE)=3846.912 E(IMPR)=103.688 E(VDW )=3373.714 E(ELEC)=-44485.623 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=50.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-35565.261 grad(E)=0.878 E(BOND)=1156.870 E(ANGL)=385.394 | | E(DIHE)=3846.939 E(IMPR)=103.975 E(VDW )=3376.454 E(ELEC)=-44490.121 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=50.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-35565.385 grad(E)=0.632 E(BOND)=1156.559 E(ANGL)=385.425 | | E(DIHE)=3846.930 E(IMPR)=103.658 E(VDW )=3375.742 E(ELEC)=-44488.965 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=50.565 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-35566.619 grad(E)=0.473 E(BOND)=1156.822 E(ANGL)=384.845 | | E(DIHE)=3846.920 E(IMPR)=103.592 E(VDW )=3377.779 E(ELEC)=-44491.906 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=50.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-35566.673 grad(E)=0.572 E(BOND)=1156.957 E(ANGL)=384.737 | | E(DIHE)=3846.920 E(IMPR)=103.714 E(VDW )=3378.307 E(ELEC)=-44492.658 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=50.530 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-35567.859 grad(E)=0.552 E(BOND)=1157.053 E(ANGL)=384.320 | | E(DIHE)=3846.850 E(IMPR)=103.885 E(VDW )=3380.485 E(ELEC)=-44495.886 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=50.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-35567.878 grad(E)=0.627 E(BOND)=1157.103 E(ANGL)=384.281 | | E(DIHE)=3846.841 E(IMPR)=103.998 E(VDW )=3380.805 E(ELEC)=-44496.355 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=50.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-35568.801 grad(E)=0.678 E(BOND)=1157.375 E(ANGL)=384.318 | | E(DIHE)=3846.937 E(IMPR)=104.197 E(VDW )=3383.313 E(ELEC)=-44500.330 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=50.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-35568.855 grad(E)=0.537 E(BOND)=1157.278 E(ANGL)=384.281 | | E(DIHE)=3846.918 E(IMPR)=104.015 E(VDW )=3382.833 E(ELEC)=-44499.577 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=50.600 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-35569.889 grad(E)=0.372 E(BOND)=1157.299 E(ANGL)=384.441 | | E(DIHE)=3847.103 E(IMPR)=103.684 E(VDW )=3384.255 E(ELEC)=-44502.005 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=50.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-35570.129 grad(E)=0.513 E(BOND)=1157.492 E(ANGL)=384.665 | | E(DIHE)=3847.253 E(IMPR)=103.674 E(VDW )=3385.355 E(ELEC)=-44503.856 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=50.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-35571.357 grad(E)=0.553 E(BOND)=1156.912 E(ANGL)=384.478 | | E(DIHE)=3847.278 E(IMPR)=103.623 E(VDW )=3387.585 E(ELEC)=-44506.778 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=50.724 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-35571.362 grad(E)=0.588 E(BOND)=1156.895 E(ANGL)=384.479 | | E(DIHE)=3847.280 E(IMPR)=103.655 E(VDW )=3387.728 E(ELEC)=-44506.963 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=50.727 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-35572.234 grad(E)=0.714 E(BOND)=1156.009 E(ANGL)=384.305 | | E(DIHE)=3847.257 E(IMPR)=103.679 E(VDW )=3390.080 E(ELEC)=-44509.289 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=50.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-35572.316 grad(E)=0.536 E(BOND)=1156.156 E(ANGL)=384.310 | | E(DIHE)=3847.260 E(IMPR)=103.493 E(VDW )=3389.544 E(ELEC)=-44508.766 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=50.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-35573.356 grad(E)=0.402 E(BOND)=1155.532 E(ANGL)=384.358 | | E(DIHE)=3847.216 E(IMPR)=103.307 E(VDW )=3391.010 E(ELEC)=-44510.351 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=50.782 | | E(COUP)=0.000 E(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 =-35573.462 grad(E)=0.528 E(BOND)=1155.362 E(ANGL)=384.441 | | E(DIHE)=3847.201 E(IMPR)=103.381 E(VDW )=3391.658 E(ELEC)=-44511.040 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=50.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-35574.203 grad(E)=0.745 E(BOND)=1155.369 E(ANGL)=384.581 | | E(DIHE)=3847.175 E(IMPR)=103.792 E(VDW )=3393.601 E(ELEC)=-44514.207 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=50.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-35574.294 grad(E)=0.544 E(BOND)=1155.317 E(ANGL)=384.515 | | E(DIHE)=3847.179 E(IMPR)=103.506 E(VDW )=3393.114 E(ELEC)=-44513.422 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=50.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-35575.311 grad(E)=0.381 E(BOND)=1155.673 E(ANGL)=384.622 | | E(DIHE)=3847.155 E(IMPR)=103.379 E(VDW )=3394.479 E(ELEC)=-44516.220 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=50.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-35575.364 grad(E)=0.464 E(BOND)=1155.845 E(ANGL)=384.696 | | E(DIHE)=3847.150 E(IMPR)=103.449 E(VDW )=3394.875 E(ELEC)=-44517.018 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=50.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-35576.315 grad(E)=0.461 E(BOND)=1155.961 E(ANGL)=384.761 | | E(DIHE)=3847.088 E(IMPR)=103.501 E(VDW )=3396.073 E(ELEC)=-44519.328 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=50.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-35576.366 grad(E)=0.580 E(BOND)=1156.056 E(ANGL)=384.819 | | E(DIHE)=3847.072 E(IMPR)=103.628 E(VDW )=3396.425 E(ELEC)=-44519.997 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=50.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-35576.990 grad(E)=0.730 E(BOND)=1156.296 E(ANGL)=384.987 | | E(DIHE)=3847.020 E(IMPR)=103.767 E(VDW )=3398.032 E(ELEC)=-44522.649 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=50.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-35577.094 grad(E)=0.506 E(BOND)=1156.186 E(ANGL)=384.910 | | E(DIHE)=3847.033 E(IMPR)=103.540 E(VDW )=3397.588 E(ELEC)=-44521.925 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=50.715 | | E(COUP)=0.000 E(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 =-35577.887 grad(E)=0.356 E(BOND)=1156.231 E(ANGL)=384.823 | | E(DIHE)=3847.088 E(IMPR)=103.297 E(VDW )=3398.482 E(ELEC)=-44523.316 | | E(HARM)=0.000 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=50.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-35578.065 grad(E)=0.494 E(BOND)=1156.382 E(ANGL)=384.827 | | E(DIHE)=3847.137 E(IMPR)=103.322 E(VDW )=3399.159 E(ELEC)=-44524.356 | | E(HARM)=0.000 E(CDIH)=4.817 E(NCS )=0.000 E(NOE )=50.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-35578.846 grad(E)=0.589 E(BOND)=1157.070 E(ANGL)=384.696 | | E(DIHE)=3847.198 E(IMPR)=103.372 E(VDW )=3400.533 E(ELEC)=-44527.116 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=50.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-35578.865 grad(E)=0.505 E(BOND)=1156.951 E(ANGL)=384.697 | | E(DIHE)=3847.189 E(IMPR)=103.289 E(VDW )=3400.346 E(ELEC)=-44526.744 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=50.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-35579.762 grad(E)=0.414 E(BOND)=1157.660 E(ANGL)=384.711 | | E(DIHE)=3846.983 E(IMPR)=103.510 E(VDW )=3401.318 E(ELEC)=-44529.259 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=50.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-35579.775 grad(E)=0.466 E(BOND)=1157.786 E(ANGL)=384.731 | | E(DIHE)=3846.956 E(IMPR)=103.600 E(VDW )=3401.454 E(ELEC)=-44529.604 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=50.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-35580.695 grad(E)=0.414 E(BOND)=1157.961 E(ANGL)=384.778 | | E(DIHE)=3846.878 E(IMPR)=103.456 E(VDW )=3402.242 E(ELEC)=-44531.167 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=50.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-35580.730 grad(E)=0.499 E(BOND)=1158.057 E(ANGL)=384.821 | | E(DIHE)=3846.864 E(IMPR)=103.505 E(VDW )=3402.431 E(ELEC)=-44531.533 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=50.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-35581.297 grad(E)=0.745 E(BOND)=1157.683 E(ANGL)=384.829 | | E(DIHE)=3846.579 E(IMPR)=103.847 E(VDW )=3403.359 E(ELEC)=-44532.656 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=50.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-35581.409 grad(E)=0.510 E(BOND)=1157.743 E(ANGL)=384.796 | | E(DIHE)=3846.659 E(IMPR)=103.561 E(VDW )=3403.088 E(ELEC)=-44532.335 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=50.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-35582.235 grad(E)=0.364 E(BOND)=1157.193 E(ANGL)=384.688 | | E(DIHE)=3846.495 E(IMPR)=103.472 E(VDW )=3403.752 E(ELEC)=-44532.932 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=50.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-35582.276 grad(E)=0.443 E(BOND)=1157.097 E(ANGL)=384.691 | | E(DIHE)=3846.452 E(IMPR)=103.534 E(VDW )=3403.939 E(ELEC)=-44533.095 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=50.308 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-35582.926 grad(E)=0.505 E(BOND)=1156.878 E(ANGL)=384.838 | | E(DIHE)=3846.550 E(IMPR)=103.401 E(VDW )=3404.470 E(ELEC)=-44534.137 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=50.313 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-35582.926 grad(E)=0.501 E(BOND)=1156.879 E(ANGL)=384.837 | | E(DIHE)=3846.550 E(IMPR)=103.399 E(VDW )=3404.467 E(ELEC)=-44534.130 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=50.313 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-35583.605 grad(E)=0.433 E(BOND)=1156.918 E(ANGL)=385.124 | | E(DIHE)=3846.602 E(IMPR)=103.323 E(VDW )=3404.931 E(ELEC)=-44535.549 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=50.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-35583.606 grad(E)=0.452 E(BOND)=1156.926 E(ANGL)=385.141 | | E(DIHE)=3846.605 E(IMPR)=103.337 E(VDW )=3404.953 E(ELEC)=-44535.614 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=50.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-35584.338 grad(E)=0.352 E(BOND)=1156.853 E(ANGL)=385.123 | | E(DIHE)=3846.575 E(IMPR)=103.425 E(VDW )=3405.319 E(ELEC)=-44536.681 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=50.296 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-35584.425 grad(E)=0.473 E(BOND)=1156.885 E(ANGL)=385.157 | | E(DIHE)=3846.564 E(IMPR)=103.609 E(VDW )=3405.500 E(ELEC)=-44537.194 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=50.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-35585.048 grad(E)=0.559 E(BOND)=1156.738 E(ANGL)=384.750 | | E(DIHE)=3846.669 E(IMPR)=103.654 E(VDW )=3406.039 E(ELEC)=-44537.965 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=50.273 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-35585.086 grad(E)=0.442 E(BOND)=1156.733 E(ANGL)=384.808 | | E(DIHE)=3846.647 E(IMPR)=103.548 E(VDW )=3405.933 E(ELEC)=-44537.818 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=50.276 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-35585.808 grad(E)=0.329 E(BOND)=1156.697 E(ANGL)=384.342 | | E(DIHE)=3846.659 E(IMPR)=103.662 E(VDW )=3406.194 E(ELEC)=-44538.393 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=50.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-35585.857 grad(E)=0.413 E(BOND)=1156.739 E(ANGL)=384.219 | | E(DIHE)=3846.666 E(IMPR)=103.795 E(VDW )=3406.284 E(ELEC)=-44538.583 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=50.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-35586.551 grad(E)=0.471 E(BOND)=1157.274 E(ANGL)=384.178 | | E(DIHE)=3846.531 E(IMPR)=103.942 E(VDW )=3406.531 E(ELEC)=-44540.042 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=50.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-35586.552 grad(E)=0.488 E(BOND)=1157.299 E(ANGL)=384.180 | | E(DIHE)=3846.527 E(IMPR)=103.961 E(VDW )=3406.540 E(ELEC)=-44540.095 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=50.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-35587.144 grad(E)=0.487 E(BOND)=1158.131 E(ANGL)=384.557 | | E(DIHE)=3846.518 E(IMPR)=103.720 E(VDW )=3406.785 E(ELEC)=-44541.946 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=50.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-35587.157 grad(E)=0.419 E(BOND)=1158.005 E(ANGL)=384.496 | | E(DIHE)=3846.519 E(IMPR)=103.693 E(VDW )=3406.752 E(ELEC)=-44541.706 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=50.310 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-35587.788 grad(E)=0.311 E(BOND)=1158.301 E(ANGL)=384.655 | | E(DIHE)=3846.573 E(IMPR)=103.508 E(VDW )=3406.892 E(ELEC)=-44542.800 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=50.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-35587.926 grad(E)=0.442 E(BOND)=1158.619 E(ANGL)=384.835 | | E(DIHE)=3846.615 E(IMPR)=103.514 E(VDW )=3407.002 E(ELEC)=-44543.601 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=50.301 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-35588.269 grad(E)=0.754 E(BOND)=1158.786 E(ANGL)=384.876 | | E(DIHE)=3846.595 E(IMPR)=103.806 E(VDW )=3407.261 E(ELEC)=-44544.565 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=50.276 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-35588.421 grad(E)=0.459 E(BOND)=1158.684 E(ANGL)=384.834 | | E(DIHE)=3846.601 E(IMPR)=103.507 E(VDW )=3407.166 E(ELEC)=-44544.224 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=50.285 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-35589.064 grad(E)=0.311 E(BOND)=1158.498 E(ANGL)=384.627 | | E(DIHE)=3846.570 E(IMPR)=103.358 E(VDW )=3407.346 E(ELEC)=-44544.409 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=50.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-35589.126 grad(E)=0.399 E(BOND)=1158.482 E(ANGL)=384.577 | | E(DIHE)=3846.560 E(IMPR)=103.391 E(VDW )=3407.426 E(ELEC)=-44544.484 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=50.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-35589.758 grad(E)=0.366 E(BOND)=1158.205 E(ANGL)=384.264 | | E(DIHE)=3846.599 E(IMPR)=103.359 E(VDW )=3407.653 E(ELEC)=-44544.865 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=50.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-35589.784 grad(E)=0.445 E(BOND)=1158.170 E(ANGL)=384.207 | | E(DIHE)=3846.611 E(IMPR)=103.420 E(VDW )=3407.710 E(ELEC)=-44544.956 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=50.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-35590.397 grad(E)=0.423 E(BOND)=1158.013 E(ANGL)=384.240 | | E(DIHE)=3846.629 E(IMPR)=103.464 E(VDW )=3407.973 E(ELEC)=-44545.855 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=50.218 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-35590.399 grad(E)=0.395 E(BOND)=1158.013 E(ANGL)=384.232 | | E(DIHE)=3846.627 E(IMPR)=103.437 E(VDW )=3407.956 E(ELEC)=-44545.798 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=50.220 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-35591.012 grad(E)=0.310 E(BOND)=1157.861 E(ANGL)=384.549 | | E(DIHE)=3846.618 E(IMPR)=103.321 E(VDW )=3408.074 E(ELEC)=-44546.425 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=50.191 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-35591.060 grad(E)=0.397 E(BOND)=1157.859 E(ANGL)=384.696 | | E(DIHE)=3846.618 E(IMPR)=103.357 E(VDW )=3408.120 E(ELEC)=-44546.652 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=50.182 | | 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 | ------------------------------------------------------------------------------- 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 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1979 ========== set-i-atoms 167 HIS HB1 167 HIS HB2 set-j-atoms 168 VAL HG11 168 VAL HG12 168 VAL HG13 168 VAL HG21 168 VAL HG22 168 VAL HG23 R= 4.140 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.310 E(NOE)= 4.820 NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 1 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 1 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 546 ========== set-i-atoms 77 MET HN set-j-atoms 77 MET HE1 77 MET HE2 77 MET HE3 R= 4.375 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.225 E(NOE)= 2.536 ========== spectrum 1 restraint 1210 ========== set-i-atoms 16 GLN HG1 16 GLN HG2 set-j-atoms 17 LEU HN R= 4.171 NOE= 0.00 (- 0.00/+ 3.97) Delta= -0.201 E(NOE)= 2.013 ========== spectrum 1 restraint 1396 ========== set-i-atoms 42 ILE HA set-j-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 R= 4.224 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.234 E(NOE)= 2.730 ========== spectrum 1 restraint 1979 ========== set-i-atoms 167 HIS HB1 167 HIS HB2 set-j-atoms 168 VAL HG11 168 VAL HG12 168 VAL HG13 168 VAL HG21 168 VAL HG22 168 VAL HG23 R= 4.140 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.310 E(NOE)= 4.820 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 4 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 4 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1 ========== set-i-atoms 15 LEU HN set-j-atoms 15 LEU HB1 R= 3.505 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.125 E(NOE)= 0.782 ========== spectrum 1 restraint 100 ========== set-i-atoms 64 VAL HA set-j-atoms 117 MET HG2 R= 5.068 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.168 E(NOE)= 1.414 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.271 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.121 E(NOE)= 0.733 ========== spectrum 1 restraint 337 ========== set-i-atoms 168 VAL HB set-j-atoms 169 LEU HN R= 4.001 NOE= 0.00 (- 0.00/+ 3.90) Delta= -0.101 E(NOE)= 0.509 ========== spectrum 1 restraint 466 ========== set-i-atoms 32 ILE HG21 32 ILE HG22 32 ILE HG23 set-j-atoms 33 ASN HD22 R= 5.532 NOE= 0.00 (- 0.00/+ 5.41) Delta= -0.122 E(NOE)= 0.743 ========== spectrum 1 restraint 541 ========== set-i-atoms 146 THR HG21 146 THR HG22 146 THR HG23 set-j-atoms 147 PHE HE1 147 PHE HE2 R= 5.132 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.192 E(NOE)= 1.848 ========== spectrum 1 restraint 546 ========== set-i-atoms 77 MET HN set-j-atoms 77 MET HE1 77 MET HE2 77 MET HE3 R= 4.375 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.225 E(NOE)= 2.536 ========== spectrum 1 restraint 550 ========== set-i-atoms 96 GLU HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.405 NOE= 0.00 (- 0.00/+ 5.29) Delta= -0.115 E(NOE)= 0.656 ========== spectrum 1 restraint 564 ========== set-i-atoms 111 MET HE1 111 MET HE2 111 MET HE3 set-j-atoms 112 ALA HN R= 4.145 NOE= 0.00 (- 0.00/+ 4.03) Delta= -0.115 E(NOE)= 0.662 ========== spectrum 1 restraint 676 ========== set-i-atoms 15 LEU HA set-j-atoms 16 GLN HN R= 3.343 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.103 E(NOE)= 0.525 ========== spectrum 1 restraint 968 ========== set-i-atoms 30 ASP HA set-j-atoms 33 ASN HD22 R= 4.692 NOE= 0.00 (- 0.00/+ 4.55) Delta= -0.142 E(NOE)= 1.007 ========== spectrum 1 restraint 1049 ========== set-i-atoms 97 ARG HA set-j-atoms 117 MET HN R= 4.532 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.112 E(NOE)= 0.623 ========== spectrum 1 restraint 1074 ========== set-i-atoms 86 ASN HD21 set-j-atoms 90 VAL HB R= 5.074 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.164 E(NOE)= 1.350 ========== spectrum 1 restraint 1094 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD22 R= 5.113 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.193 E(NOE)= 1.857 ========== spectrum 1 restraint 1137 ========== set-i-atoms 130 TRP HZ3 set-j-atoms 132 PHE HD1 132 PHE HD2 R= 4.013 NOE= 0.00 (- 0.00/+ 3.87) Delta= -0.143 E(NOE)= 1.018 ========== spectrum 1 restraint 1146 ========== set-i-atoms 18 HIS HD2 set-j-atoms 79 VAL HG21 79 VAL HG22 79 VAL HG23 R= 4.813 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.133 E(NOE)= 0.887 ========== spectrum 1 restraint 1210 ========== set-i-atoms 16 GLN HG1 16 GLN HG2 set-j-atoms 17 LEU HN R= 4.171 NOE= 0.00 (- 0.00/+ 3.97) Delta= -0.201 E(NOE)= 2.013 ========== spectrum 1 restraint 1320 ========== set-i-atoms 29 PRO HB1 29 PRO HB2 set-j-atoms 32 ILE HN R= 4.708 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.138 E(NOE)= 0.953 ========== spectrum 1 restraint 1355 ========== set-i-atoms 35 MET HN set-j-atoms 35 MET HG1 35 MET HG2 R= 3.945 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.105 E(NOE)= 0.552 ========== spectrum 1 restraint 1396 ========== set-i-atoms 42 ILE HA set-j-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 R= 4.224 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.234 E(NOE)= 2.730 ========== spectrum 1 restraint 1408 ========== set-i-atoms 43 VAL HG11 43 VAL HG12 43 VAL HG13 43 VAL HG21 43 VAL HG22 43 VAL HG23 set-j-atoms 45 ALA HN R= 3.986 NOE= 0.00 (- 0.00/+ 3.87) Delta= -0.116 E(NOE)= 0.667 ========== spectrum 1 restraint 1521 ========== set-i-atoms 54 ARG HD1 54 ARG HD2 set-j-atoms 129 GLU HN R= 4.583 NOE= 0.00 (- 0.00/+ 4.47) Delta= -0.113 E(NOE)= 0.635 ========== spectrum 1 restraint 1532 ========== set-i-atoms 59 LEU HB1 59 LEU HB2 set-j-atoms 118 TRP HZ2 R= 5.091 NOE= 0.00 (- 0.00/+ 4.97) Delta= -0.121 E(NOE)= 0.729 ========== spectrum 1 restraint 1618 ========== set-i-atoms 77 MET HG1 77 MET HG2 set-j-atoms 78 GLY HN R= 4.248 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.148 E(NOE)= 1.097 ========== spectrum 1 restraint 1742 ========== set-i-atoms 102 ILE HG21 102 ILE HG22 102 ILE HG23 set-j-atoms 111 MET HB1 111 MET HB2 R= 4.911 NOE= 0.00 (- 0.00/+ 4.81) Delta= -0.101 E(NOE)= 0.510 ========== spectrum 1 restraint 1772 ========== set-i-atoms 104 ARG HG1 104 ARG HG2 set-j-atoms 107 ASN HN R= 5.025 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.105 E(NOE)= 0.548 ========== spectrum 1 restraint 1893 ========== set-i-atoms 137 ARG HG1 137 ARG HG2 set-j-atoms 138 LEU HB1 138 LEU HB2 R= 4.256 NOE= 0.00 (- 0.00/+ 4.14) Delta= -0.116 E(NOE)= 0.669 ========== spectrum 1 restraint 1908 ========== set-i-atoms 140 LYS HG1 140 LYS HG2 set-j-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 R= 4.228 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.188 E(NOE)= 1.766 ========== spectrum 1 restraint 1925 ========== set-i-atoms 142 LYS HB1 142 LYS HB2 set-j-atoms 143 PHE HD1 143 PHE HD2 R= 4.567 NOE= 0.00 (- 0.00/+ 4.40) Delta= -0.167 E(NOE)= 1.388 ========== spectrum 1 restraint 1954 ========== set-i-atoms 151 MET HN set-j-atoms 151 MET HG1 151 MET HG2 R= 3.830 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.130 E(NOE)= 0.840 ========== spectrum 1 restraint 1969 ========== set-i-atoms 154 LYS HA set-j-atoms 154 LYS HD1 154 LYS HD2 R= 3.872 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.142 E(NOE)= 1.006 ========== spectrum 1 restraint 1979 ========== set-i-atoms 167 HIS HB1 167 HIS HB2 set-j-atoms 168 VAL HG11 168 VAL HG12 168 VAL HG13 168 VAL HG21 168 VAL HG22 168 VAL HG23 R= 4.140 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.310 E(NOE)= 4.820 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 32 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 32 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 32.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.224631E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 189 overall scale = 200.0000 Number of dihedral angle restraints= 189 Number of violations greater than 5.000: 0 RMS deviation= 0.643 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.642948 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 16 C | 17 N ) 1.277 1.329 -0.052 0.680 250.000 ( 33 CB | 33 CG ) 1.465 1.516 -0.051 0.640 250.000 ( 52 C | 53 N ) 1.264 1.329 -0.065 1.058 250.000 ( 90 CA | 90 CB ) 1.596 1.540 0.056 0.795 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.194406E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 9 N | 9 CA | 9 C ) 105.945 111.140 -5.194 2.055 250.000 ( 16 CB | 16 CG | 16 HG2 ) 102.189 108.724 -6.535 0.650 50.000 ( 17 CA | 17 CB | 17 HB1 ) 103.865 109.283 -5.418 0.447 50.000 ( 18 HE2 | 18 NE2 | 18 CE1 ) 118.592 125.190 -6.598 0.663 50.000 ( 36 N | 36 CA | 36 HA ) 100.453 108.051 -7.598 0.879 50.000 ( 36 HA | 36 CA | 36 C ) 101.284 108.991 -7.707 0.905 50.000 ( 36 CB | 36 CA | 36 C ) 116.374 110.109 6.265 2.989 250.000 ( 38 CZ | 38 NH1 | 38 HH11) 125.699 119.999 5.699 0.495 50.000 ( 38 HH11| 38 NH1 | 38 HH12) 113.417 120.002 -6.584 0.660 50.000 ( 38 HH21| 38 NH2 | 38 HH22) 114.580 120.002 -5.422 0.448 50.000 ( 52 HH11| 52 NH1 | 52 HH12) 114.291 120.002 -5.711 0.497 50.000 ( 77 HN | 77 N | 77 CA ) 113.980 119.237 -5.257 0.421 50.000 ( 77 SD | 77 CE | 77 HE3 ) 104.466 109.470 -5.004 0.381 50.000 ( 97 HH11| 97 NH1 | 97 HH12) 114.547 120.002 -5.454 0.453 50.000 ( 104 HH11| 104 NH1 | 104 HH12) 114.240 120.002 -5.762 0.506 50.000 ( 111 CB | 111 CG | 111 HG1 ) 103.694 108.724 -5.029 0.385 50.000 ( 121 N | 121 CA | 121 HA ) 102.227 108.051 -5.824 0.517 50.000 ( 121 N | 121 CA | 121 C ) 117.649 111.140 6.510 3.227 250.000 ( 121 HA | 121 CA | 121 C ) 103.173 108.991 -5.818 0.516 50.000 ( 120 C | 121 N | 121 CA ) 127.212 121.654 5.558 2.352 250.000 ( 129 CB | 129 CA | 129 C ) 115.311 110.109 5.202 2.060 250.000 ( 137 HH21| 137 NH2 | 137 HH22) 114.378 120.002 -5.624 0.482 50.000 ( 156 N | 156 CA | 156 HA ) 102.017 108.051 -6.034 0.555 50.000 ( 156 HA | 156 CA | 156 C ) 103.600 108.991 -5.391 0.443 50.000 ( 170 HH11| 170 NH1 | 170 HH12) 114.994 120.002 -5.007 0.382 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 25 RMS deviation= 1.064 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06366 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 25.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 17 CA | 17 C | 18 N | 18 CA ) -174.340 180.000 -5.660 0.976 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 172.975 180.000 7.025 1.503 100.000 0 ( 19 CA | 19 C | 20 N | 20 CA ) -174.637 180.000 -5.363 0.876 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -172.975 180.000 -7.025 1.503 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.444 180.000 5.556 0.940 100.000 0 ( 38 CA | 38 C | 39 N | 39 CA ) 174.606 180.000 5.394 0.886 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -173.032 180.000 -6.968 1.479 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -173.195 180.000 -6.805 1.411 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 173.226 180.000 6.774 1.398 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -173.405 180.000 -6.595 1.325 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 171.788 180.000 8.212 2.054 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) 174.641 180.000 5.359 0.875 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 174.384 180.000 5.616 0.961 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) -174.573 180.000 -5.427 0.897 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -173.114 180.000 -6.886 1.444 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) -173.179 180.000 -6.821 1.417 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -170.351 180.000 -9.649 2.836 100.000 0 ( 120 CA | 120 C | 121 N | 121 CA ) 173.484 180.000 6.516 1.294 100.000 0 ( 129 CA | 129 C | 130 N | 130 CA ) -169.200 180.000 -10.800 3.553 100.000 0 ( 142 CA | 142 C | 143 N | 143 CA ) -174.011 180.000 -5.989 1.092 100.000 0 ( 146 CA | 146 C | 147 N | 147 CA ) -173.569 180.000 -6.431 1.260 100.000 0 ( 154 CA | 154 C | 155 N | 155 CA ) -173.755 180.000 -6.245 1.188 100.000 0 ( 160 CA | 160 C | 161 N | 161 CA ) 172.056 180.000 7.944 1.922 100.000 0 ( 164 CA | 164 C | 165 N | 165 CA ) 170.846 180.000 9.154 2.552 100.000 0 ( 165 CA | 165 C | 166 N | 166 CA ) -171.395 180.000 -8.605 2.256 100.000 0 ( 170 CA | 170 C | 171 N | 171 CA ) 173.401 180.000 6.599 1.327 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 26 RMS deviation= 1.324 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.32366 (real) X-PLOR> evaluate ($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: 2794 atoms have been selected out of 9340 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2794 atoms have been selected out of 9340 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15666 exclusions, 7197 interactions(1-4) and 8469 GB exclusions NBONDS: found 267092 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-5899.287 grad(E)=2.640 E(BOND)=92.776 E(ANGL)=299.594 | | E(DIHE)=769.324 E(IMPR)=103.357 E(VDW )=-660.320 E(ELEC)=-6558.960 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=50.182 | | 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 | ------------------------------------------------------------------------------- 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: 2794 atoms have been selected out of 9340 ASSFIL: file /u/lytle/at5g39720/9valid/77/refined_input/refined_12.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 9340 current= 0 HEAP: maximum use= 3587423 current use= 822672 X-PLOR: total CPU time= 3710.2499 s X-PLOR: entry time at 11:32:58 4-Feb-06 X-PLOR: exit time at 12:35:08 4-Feb-06