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: 23-Mar-05 23:05:34 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_14.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_14.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_14.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_14.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/bc019267/9valid/c108a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS file par_zinc.pro version 0.4 date 19-mar-97 REMARKS Geometric energy function parameters for zinc finger (also finger2) REMARKS Author: Jurgen F. Doreleijers, RUU REMARKS rev 0.2 angles CRH NR ZN 120 -> 126 REMARKS rev 0.3 NONBonded ZN REMARKS rev 0.4 included parameters for ND1 coordination REMARKS rev 0.5 changed angle ( CH2E SH1E ZN ) to 100 degree and REMARKS introduced variables for the force constants. REMARKS rev 1.0 changed angle ( CH2E SH1E ZN ) to 105 degree unlike REMARKS Neuhaus et al., J Mol Biol 228 (2): 637-651 but like REMARKS Clarke and Yuan, Proteins 23 (2): 256-263. REMARKS rev 2.0 changed angles according to Omichinski et al., Biochem. 29 REMARKS (40):9324-9334. (B. Lytle) REMARKS DATE:23-Mar-05 23:03:00 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/lytle/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/lytle/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/lytle/bc019267/9valid/c108a/analyzed_input/analyzed_14.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 8929.42 COOR>REMARK E-NOE_restraints: 19.4388 COOR>REMARK E-CDIH_restraints: 0.61112 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.21418E-02 COOR>REMARK RMS-CDIH_restraints: 0.466973 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 11 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:23-Mar-05 23:02:24 created by user: COOR>ATOM 1 HA ASP 1 1.714 0.802 -1.873 1.00 0.00 COOR>ATOM 2 CB ASP 1 3.571 0.176 -0.988 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:20:28 $ X-PLOR>!$RCSfile: waterrefine14.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.466000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -46.514000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 34.684000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -7.644000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 48.824000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -11.312000 X-PLOR>evaluate ($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= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1060(MAXA= 36000) NBOND= 1069(MAXB= 36000) NTHETA= 1915(MAXT= 36000) NGRP= 76(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1708(MAXA= 36000) NBOND= 1501(MAXB= 36000) NTHETA= 2131(MAXT= 36000) NGRP= 292(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1210(MAXA= 36000) NBOND= 1169(MAXB= 36000) NTHETA= 1965(MAXT= 36000) NGRP= 126(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1858(MAXA= 36000) NBOND= 1601(MAXB= 36000) NTHETA= 2181(MAXT= 36000) NGRP= 342(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1318(MAXA= 36000) NBOND= 1241(MAXB= 36000) NTHETA= 2001(MAXT= 36000) NGRP= 162(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1966(MAXA= 36000) NBOND= 1673(MAXB= 36000) NTHETA= 2217(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1351(MAXA= 36000) NBOND= 1263(MAXB= 36000) NTHETA= 2012(MAXT= 36000) NGRP= 173(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1999(MAXA= 36000) NBOND= 1695(MAXB= 36000) NTHETA= 2228(MAXT= 36000) NGRP= 389(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1351(MAXA= 36000) NBOND= 1263(MAXB= 36000) NTHETA= 2012(MAXT= 36000) NGRP= 173(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1999(MAXA= 36000) NBOND= 1695(MAXB= 36000) NTHETA= 2228(MAXT= 36000) NGRP= 389(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1363(MAXA= 36000) NBOND= 1271(MAXB= 36000) NTHETA= 2016(MAXT= 36000) NGRP= 177(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2011(MAXA= 36000) NBOND= 1703(MAXB= 36000) NTHETA= 2232(MAXT= 36000) NGRP= 393(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1534(MAXA= 36000) NBOND= 1385(MAXB= 36000) NTHETA= 2073(MAXT= 36000) NGRP= 234(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2182(MAXA= 36000) NBOND= 1817(MAXB= 36000) NTHETA= 2289(MAXT= 36000) NGRP= 450(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1744(MAXA= 36000) NBOND= 1525(MAXB= 36000) NTHETA= 2143(MAXT= 36000) NGRP= 304(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2392(MAXA= 36000) NBOND= 1957(MAXB= 36000) NTHETA= 2359(MAXT= 36000) NGRP= 520(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2035(MAXA= 36000) NBOND= 1719(MAXB= 36000) NTHETA= 2240(MAXT= 36000) NGRP= 401(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2683(MAXA= 36000) NBOND= 2151(MAXB= 36000) NTHETA= 2456(MAXT= 36000) NGRP= 617(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2050(MAXA= 36000) NBOND= 1729(MAXB= 36000) NTHETA= 2245(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2698(MAXA= 36000) NBOND= 2161(MAXB= 36000) NTHETA= 2461(MAXT= 36000) NGRP= 622(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2050(MAXA= 36000) NBOND= 1729(MAXB= 36000) NTHETA= 2245(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2698(MAXA= 36000) NBOND= 2161(MAXB= 36000) NTHETA= 2461(MAXT= 36000) NGRP= 622(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2050(MAXA= 36000) NBOND= 1729(MAXB= 36000) NTHETA= 2245(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2698(MAXA= 36000) NBOND= 2161(MAXB= 36000) NTHETA= 2461(MAXT= 36000) NGRP= 622(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2050(MAXA= 36000) NBOND= 1729(MAXB= 36000) NTHETA= 2245(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2698(MAXA= 36000) NBOND= 2161(MAXB= 36000) NTHETA= 2461(MAXT= 36000) NGRP= 622(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2098(MAXA= 36000) NBOND= 1761(MAXB= 36000) NTHETA= 2261(MAXT= 36000) NGRP= 422(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2746(MAXA= 36000) NBOND= 2193(MAXB= 36000) NTHETA= 2477(MAXT= 36000) NGRP= 638(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2098(MAXA= 36000) NBOND= 1761(MAXB= 36000) NTHETA= 2261(MAXT= 36000) NGRP= 422(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2746(MAXA= 36000) NBOND= 2193(MAXB= 36000) NTHETA= 2477(MAXT= 36000) NGRP= 638(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2098(MAXA= 36000) NBOND= 1761(MAXB= 36000) NTHETA= 2261(MAXT= 36000) NGRP= 422(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2746(MAXA= 36000) NBOND= 2193(MAXB= 36000) NTHETA= 2477(MAXT= 36000) NGRP= 638(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2161(MAXA= 36000) NBOND= 1803(MAXB= 36000) NTHETA= 2282(MAXT= 36000) NGRP= 443(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2809(MAXA= 36000) NBOND= 2235(MAXB= 36000) NTHETA= 2498(MAXT= 36000) NGRP= 659(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2164(MAXA= 36000) NBOND= 1805(MAXB= 36000) NTHETA= 2283(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2812(MAXA= 36000) NBOND= 2237(MAXB= 36000) NTHETA= 2499(MAXT= 36000) NGRP= 660(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2164(MAXA= 36000) NBOND= 1805(MAXB= 36000) NTHETA= 2283(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2812(MAXA= 36000) NBOND= 2237(MAXB= 36000) NTHETA= 2499(MAXT= 36000) NGRP= 660(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2164(MAXA= 36000) NBOND= 1805(MAXB= 36000) NTHETA= 2283(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2812(MAXA= 36000) NBOND= 2237(MAXB= 36000) NTHETA= 2499(MAXT= 36000) NGRP= 660(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2278(MAXA= 36000) NBOND= 1881(MAXB= 36000) NTHETA= 2321(MAXT= 36000) NGRP= 482(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2926(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 2537(MAXT= 36000) NGRP= 698(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2470(MAXA= 36000) NBOND= 2009(MAXB= 36000) NTHETA= 2385(MAXT= 36000) NGRP= 546(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3118(MAXA= 36000) NBOND= 2441(MAXB= 36000) NTHETA= 2601(MAXT= 36000) NGRP= 762(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2653(MAXA= 36000) NBOND= 2131(MAXB= 36000) NTHETA= 2446(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3301(MAXA= 36000) NBOND= 2563(MAXB= 36000) NTHETA= 2662(MAXT= 36000) NGRP= 823(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2653(MAXA= 36000) NBOND= 2131(MAXB= 36000) NTHETA= 2446(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3301(MAXA= 36000) NBOND= 2563(MAXB= 36000) NTHETA= 2662(MAXT= 36000) NGRP= 823(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2653(MAXA= 36000) NBOND= 2131(MAXB= 36000) NTHETA= 2446(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3301(MAXA= 36000) NBOND= 2563(MAXB= 36000) NTHETA= 2662(MAXT= 36000) NGRP= 823(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2680(MAXA= 36000) NBOND= 2149(MAXB= 36000) NTHETA= 2455(MAXT= 36000) NGRP= 616(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3328(MAXA= 36000) NBOND= 2581(MAXB= 36000) NTHETA= 2671(MAXT= 36000) NGRP= 832(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2881(MAXA= 36000) NBOND= 2283(MAXB= 36000) NTHETA= 2522(MAXT= 36000) NGRP= 683(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3529(MAXA= 36000) NBOND= 2715(MAXB= 36000) NTHETA= 2738(MAXT= 36000) NGRP= 899(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3037(MAXA= 36000) NBOND= 2387(MAXB= 36000) NTHETA= 2574(MAXT= 36000) NGRP= 735(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3685(MAXA= 36000) NBOND= 2819(MAXB= 36000) NTHETA= 2790(MAXT= 36000) NGRP= 951(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3118(MAXA= 36000) NBOND= 2441(MAXB= 36000) NTHETA= 2601(MAXT= 36000) NGRP= 762(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3766(MAXA= 36000) NBOND= 2873(MAXB= 36000) NTHETA= 2817(MAXT= 36000) NGRP= 978(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3118(MAXA= 36000) NBOND= 2441(MAXB= 36000) NTHETA= 2601(MAXT= 36000) NGRP= 762(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3766(MAXA= 36000) NBOND= 2873(MAXB= 36000) NTHETA= 2817(MAXT= 36000) NGRP= 978(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3118(MAXA= 36000) NBOND= 2441(MAXB= 36000) NTHETA= 2601(MAXT= 36000) NGRP= 762(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3766(MAXA= 36000) NBOND= 2873(MAXB= 36000) NTHETA= 2817(MAXT= 36000) NGRP= 978(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3118(MAXA= 36000) NBOND= 2441(MAXB= 36000) NTHETA= 2601(MAXT= 36000) NGRP= 762(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3766(MAXA= 36000) NBOND= 2873(MAXB= 36000) NTHETA= 2817(MAXT= 36000) NGRP= 978(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3118(MAXA= 36000) NBOND= 2441(MAXB= 36000) NTHETA= 2601(MAXT= 36000) NGRP= 762(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3766(MAXA= 36000) NBOND= 2873(MAXB= 36000) NTHETA= 2817(MAXT= 36000) NGRP= 978(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3118(MAXA= 36000) NBOND= 2441(MAXB= 36000) NTHETA= 2601(MAXT= 36000) NGRP= 762(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3766(MAXA= 36000) NBOND= 2873(MAXB= 36000) NTHETA= 2817(MAXT= 36000) NGRP= 978(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3118(MAXA= 36000) NBOND= 2441(MAXB= 36000) NTHETA= 2601(MAXT= 36000) NGRP= 762(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3766(MAXA= 36000) NBOND= 2873(MAXB= 36000) NTHETA= 2817(MAXT= 36000) NGRP= 978(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3274(MAXA= 36000) NBOND= 2545(MAXB= 36000) NTHETA= 2653(MAXT= 36000) NGRP= 814(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3922(MAXA= 36000) NBOND= 2977(MAXB= 36000) NTHETA= 2869(MAXT= 36000) NGRP= 1030(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3445(MAXA= 36000) NBOND= 2659(MAXB= 36000) NTHETA= 2710(MAXT= 36000) NGRP= 871(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4093(MAXA= 36000) NBOND= 3091(MAXB= 36000) NTHETA= 2926(MAXT= 36000) NGRP= 1087(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3454(MAXA= 36000) NBOND= 2665(MAXB= 36000) NTHETA= 2713(MAXT= 36000) NGRP= 874(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4102(MAXA= 36000) NBOND= 3097(MAXB= 36000) NTHETA= 2929(MAXT= 36000) NGRP= 1090(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3454(MAXA= 36000) NBOND= 2665(MAXB= 36000) NTHETA= 2713(MAXT= 36000) NGRP= 874(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4102(MAXA= 36000) NBOND= 3097(MAXB= 36000) NTHETA= 2929(MAXT= 36000) NGRP= 1090(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3454(MAXA= 36000) NBOND= 2665(MAXB= 36000) NTHETA= 2713(MAXT= 36000) NGRP= 874(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4102(MAXA= 36000) NBOND= 3097(MAXB= 36000) NTHETA= 2929(MAXT= 36000) NGRP= 1090(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3646(MAXA= 36000) NBOND= 2793(MAXB= 36000) NTHETA= 2777(MAXT= 36000) NGRP= 938(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4294(MAXA= 36000) NBOND= 3225(MAXB= 36000) NTHETA= 2993(MAXT= 36000) NGRP= 1154(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3838(MAXA= 36000) NBOND= 2921(MAXB= 36000) NTHETA= 2841(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4486(MAXA= 36000) NBOND= 3353(MAXB= 36000) NTHETA= 3057(MAXT= 36000) NGRP= 1218(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3901(MAXA= 36000) NBOND= 2963(MAXB= 36000) NTHETA= 2862(MAXT= 36000) NGRP= 1023(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4549(MAXA= 36000) NBOND= 3395(MAXB= 36000) NTHETA= 3078(MAXT= 36000) NGRP= 1239(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3901(MAXA= 36000) NBOND= 2963(MAXB= 36000) NTHETA= 2862(MAXT= 36000) NGRP= 1023(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4549(MAXA= 36000) NBOND= 3395(MAXB= 36000) NTHETA= 3078(MAXT= 36000) NGRP= 1239(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3901(MAXA= 36000) NBOND= 2963(MAXB= 36000) NTHETA= 2862(MAXT= 36000) NGRP= 1023(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4549(MAXA= 36000) NBOND= 3395(MAXB= 36000) NTHETA= 3078(MAXT= 36000) NGRP= 1239(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3931(MAXA= 36000) NBOND= 2983(MAXB= 36000) NTHETA= 2872(MAXT= 36000) NGRP= 1033(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4579(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 3088(MAXT= 36000) NGRP= 1249(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4054(MAXA= 36000) NBOND= 3065(MAXB= 36000) NTHETA= 2913(MAXT= 36000) NGRP= 1074(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4702(MAXA= 36000) NBOND= 3497(MAXB= 36000) NTHETA= 3129(MAXT= 36000) NGRP= 1290(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4066(MAXA= 36000) NBOND= 3073(MAXB= 36000) NTHETA= 2917(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4714(MAXA= 36000) NBOND= 3505(MAXB= 36000) NTHETA= 3133(MAXT= 36000) NGRP= 1294(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4066(MAXA= 36000) NBOND= 3073(MAXB= 36000) NTHETA= 2917(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4714(MAXA= 36000) NBOND= 3505(MAXB= 36000) NTHETA= 3133(MAXT= 36000) NGRP= 1294(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4066(MAXA= 36000) NBOND= 3073(MAXB= 36000) NTHETA= 2917(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4714(MAXA= 36000) NBOND= 3505(MAXB= 36000) NTHETA= 3133(MAXT= 36000) NGRP= 1294(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4066(MAXA= 36000) NBOND= 3073(MAXB= 36000) NTHETA= 2917(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4714(MAXA= 36000) NBOND= 3505(MAXB= 36000) NTHETA= 3133(MAXT= 36000) NGRP= 1294(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4066(MAXA= 36000) NBOND= 3073(MAXB= 36000) NTHETA= 2917(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4714(MAXA= 36000) NBOND= 3505(MAXB= 36000) NTHETA= 3133(MAXT= 36000) NGRP= 1294(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4066(MAXA= 36000) NBOND= 3073(MAXB= 36000) NTHETA= 2917(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4714(MAXA= 36000) NBOND= 3505(MAXB= 36000) NTHETA= 3133(MAXT= 36000) NGRP= 1294(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4066(MAXA= 36000) NBOND= 3073(MAXB= 36000) NTHETA= 2917(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4714(MAXA= 36000) NBOND= 3505(MAXB= 36000) NTHETA= 3133(MAXT= 36000) NGRP= 1294(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4066(MAXA= 36000) NBOND= 3073(MAXB= 36000) NTHETA= 2917(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4714(MAXA= 36000) NBOND= 3505(MAXB= 36000) NTHETA= 3133(MAXT= 36000) NGRP= 1294(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4162(MAXA= 36000) NBOND= 3137(MAXB= 36000) NTHETA= 2949(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4810(MAXA= 36000) NBOND= 3569(MAXB= 36000) NTHETA= 3165(MAXT= 36000) NGRP= 1326(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4249(MAXA= 36000) NBOND= 3195(MAXB= 36000) NTHETA= 2978(MAXT= 36000) NGRP= 1139(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4897(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 3194(MAXT= 36000) NGRP= 1355(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4249(MAXA= 36000) NBOND= 3195(MAXB= 36000) NTHETA= 2978(MAXT= 36000) NGRP= 1139(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4897(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 3194(MAXT= 36000) NGRP= 1355(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4249(MAXA= 36000) NBOND= 3195(MAXB= 36000) NTHETA= 2978(MAXT= 36000) NGRP= 1139(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4897(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 3194(MAXT= 36000) NGRP= 1355(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4249(MAXA= 36000) NBOND= 3195(MAXB= 36000) NTHETA= 2978(MAXT= 36000) NGRP= 1139(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4897(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 3194(MAXT= 36000) NGRP= 1355(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4381(MAXA= 36000) NBOND= 3283(MAXB= 36000) NTHETA= 3022(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5029(MAXA= 36000) NBOND= 3715(MAXB= 36000) NTHETA= 3238(MAXT= 36000) NGRP= 1399(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3337(MAXB= 36000) NTHETA= 3049(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 3265(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3337(MAXB= 36000) NTHETA= 3049(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 3265(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3337(MAXB= 36000) NTHETA= 3049(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 3265(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3337(MAXB= 36000) NTHETA= 3049(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 3265(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3337(MAXB= 36000) NTHETA= 3049(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 3265(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3337(MAXB= 36000) NTHETA= 3049(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 3265(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3337(MAXB= 36000) NTHETA= 3049(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 3265(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3337(MAXB= 36000) NTHETA= 3049(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 3265(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3337(MAXB= 36000) NTHETA= 3049(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 3265(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3337(MAXB= 36000) NTHETA= 3049(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 3265(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3337(MAXB= 36000) NTHETA= 3049(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 3265(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3337(MAXB= 36000) NTHETA= 3049(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 3265(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3337(MAXB= 36000) NTHETA= 3049(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 3265(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3337(MAXB= 36000) NTHETA= 3049(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) VECTOR: minimum of selected elements = 1043.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3337(MAXB= 36000) NTHETA= 3049(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1042 atoms have been selected out of 4462 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/bc019267/9valid/c108a/input/1xxx_noe.tbl opened. NOE>! Converted from 1xxx.noe (AQUA version 3.2) NOE> NOE>assign (resid 26 and name HA ) (resid 26 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 39 and name HA ) (resid 39 and name HB1 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 39 and name HA ) (resid 39 and name HB2 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 49 and name HA ) (resid 49 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 29 and name HA ) (resid 29 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 38 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 19 and name HN ) (resid 19 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 28 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 28 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 41 and name HA ) (resid 44 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 15 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HN ) (resid 10 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HB1 ) (resid 14 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HB2 ) (resid 14 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 44 and name HA ) (resid 47 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 47 and name HA ) (resid 47 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HB2 ) (resid 14 and name HA2 ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HB1 ) (resid 14 and name HA2 ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 7 and name HN ) (resid 7 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 3 and name HA ) (resid 3 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 3 and name HA ) (resid 3 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 3 and name HN ) (resid 3 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 27 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 39 and name HB1 ) (resid 40 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 39 and name HN ) (resid 39 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 49 and name HB ) (resid 50 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 33 and name HA ) (resid 33 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 28 and name HA ) (resid 32 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 21 and name HB3 ) (resid 22 and name HN ) 0.000 0.000 4.140 SELRPN: 0 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HN ) (resid 21 and name HB3 ) 0.000 0.000 3.520 %NOE-ERR: problem at 48 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 0 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.520 %NOE-ERR: problem at 49 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 40 and name HN ) (resid 40 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 29 and name HB ) (resid 30 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 22 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 33 and name HN ) (resid 33 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 44 and name HA ) (resid 47 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 31 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 31 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 24 and name HN ) (resid 24 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 38 and name HN ) (resid 38 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 38 and name HN ) (resid 38 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 38 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 21 and name HB3 ) (resid 23 and name HN ) 0.000 0.000 4.350 SELRPN: 0 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 4.350 %NOE-ERR: problem at 72 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 47 and name HA ) (resid 47 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 2 and name HB2 ) (resid 3 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HB1 ) (resid 14 and name HA1 ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 66 and name HN ) (resid 66 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 40 and name HN ) (resid 40 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 40 and name HB1 ) (resid 41 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 12 and name HA1 ) (resid 26 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 40 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 42 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 66 and name HB1 ) (resid 67 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 67 and name HN ) (resid 67 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 30 and name HA ) (resid 33 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 12 and name HA2 ) (resid 26 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 40 and name HA ) (resid 43 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 40 and name HA ) (resid 43 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 41 and name HA ) (resid 44 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 19 and name HA ) (resid 22 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 41 and name HA ) (resid 41 and name HG1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 46 and name HA ) (resid 46 and name HG1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 44 and name HA ) (resid 44 and name HG ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 19 and name HB2 ) (resid 19 and name HG ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 36 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 19 and name HA ) (resid 19 and name HG ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 15 and name HA ) (resid 15 and name HG ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 31 and name HA ) (resid 31 and name HG ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 32 and name HA ) (resid 32 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 41 and name HA ) (resid 41 and name HG2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 32 and name HA ) (resid 32 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 42 and name HA ) (resid 42 and name HG2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 45 and name HA ) (resid 45 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 19 and name HB1 ) (resid 19 and name HG ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 35 and name HA ) (resid 40 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 21 and name HB2 ) (resid 23 and name HB2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 23 and name HB1 ) (resid 25 and name HE# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 26 and name HG11 ) (resid 30 and name HB1 ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HG11 ) (resid 30 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HN ) (resid 26 and name HG11 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HG12 ) (resid 27 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HG12 ) (resid 30 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HG11 ) (resid 30 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HG11 ) (resid 27 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 36 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 19 and name HN ) (resid 19 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HB1 ) (resid 11 and name HD1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 7 and name HB2 ) (resid 10 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HB2 ) (resid 11 and name HD1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 7 and name HB2 ) (resid 10 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 7 and name HB1 ) (resid 10 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 7 and name HB1 ) (resid 10 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HD2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HD2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 1 and name HB2 ) (resid 2 and name HD1 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 1 and name HB1 ) (resid 2 and name HD1 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 11 and name HG1 ) (resid 24 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 11 and name HB2 ) (resid 24 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 11 and name HG1 ) (resid 24 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 11 and name HB1 ) (resid 24 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 11 and name HB1 ) (resid 24 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 11 and name HD1 ) (resid 24 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 21 and name HB2 ) (resid 34 and name HE1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 39 and name HB1 ) (resid 42 and name HB1 ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 39 and name HB2 ) (resid 42 and name HB1 ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 17 and name HB1 ) (resid 24 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 17 and name HB2 ) (resid 24 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 17 and name HD1 ) (resid 24 and name HE# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 16 and name HB1 ) (resid 31 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 16 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 31 and name HG ) (resid 32 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 17 and name HN ) (resid 31 and name HG ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 41 and name HG1 ) (resid 42 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 41 and name HG2 ) (resid 42 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HE# ) (resid 34 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HE# ) (resid 34 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 40 and name HD2 ) (resid 41 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 16 and name HE1 ) (resid 28 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 16 and name HE1 ) (resid 28 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 32 and name HA ) (resid 35 and name HD# ) 0.000 0.000 6.910 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 32 and name HA ) (resid 35 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB2 ) (resid 21 and name HB3 ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 0 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HB2 ) (resid 23 and name HB1 ) 0.000 0.000 5.310 %NOE-ERR: problem at 167 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 21 and name HB3 ) (resid 23 and name HG2 ) 0.000 0.000 6.600 SELRPN: 0 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HB3 ) (resid 23 and name HB1 ) 0.000 0.000 5.310 %NOE-ERR: problem at 169 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HB3 ) (resid 23 and name HB2 ) 0.000 0.000 5.310 %NOE-ERR: problem at 170 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 43 and name HN ) (resid 43 and name HG1 ) 0.000 0.000 5.280 %NOE-ERR: problem at 171 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HB2 ) (resid 11 and name HD2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HN ) (resid 11 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HB1 ) (resid 11 and name HD2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 14 and name HA1 ) (resid 24 and name HD# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 19 and name HG ) (resid 20 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 16 and name HD2 ) (resid 27 and name HA ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 43 and name HN ) (resid 43 and name HG2 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 45 and name HN ) (resid 45 and name HG1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 46 and name HA ) (resid 46 and name HG2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB2 ) (resid 21 and name HB2 ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB2 ) (resid 31 and name HG ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB1 ) (resid 31 and name HG ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB1 ) (resid 34 and name HD2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB1 ) (resid 25 and name HE# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB2 ) (resid 35 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 7 and name HA ) (resid 8 and name HD2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 7 and name HA ) (resid 8 and name HD1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 35 and name HA ) (resid 40 and name HD2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 21 and name HB2 ) (resid 23 and name HG2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 16 and name HB2 ) (resid 31 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HG12 ) (resid 30 and name HB1 ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 11 and name HB2 ) (resid 24 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 11 and name HD1 ) (resid 24 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 12 and name HA2 ) (resid 16 and name HD2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 45 and name HN ) (resid 45 and name HG2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 45 and name HA ) (resid 45 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HN ) (resid 10 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 33 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 33 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 35 and name HA ) (resid 40 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 28 and name HG ) (resid 29 and name HA ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 40 and name HD2 ) (resid 41 and name HG1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 42 and name HA ) (resid 42 and name HG1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 16 and name HB2 ) (resid 31 and name HB2 ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 16 and name HB2 ) (resid 31 and name HB1 ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HA ) (resid 26 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 33 and name HA ) (resid 33 and name HG2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 44 and name HA ) (resid 44 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 19 and name HA ) (resid 19 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 44 and name HA ) (resid 44 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 15 and name HA ) (resid 15 and name HD1# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 19 and name HA ) (resid 19 and name HD2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 4 and name HB# ) (resid 5 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 11 and name HB1 ) (resid 26 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HD22 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HD21 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HN ) (resid 26 and name HG2# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 28 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 43 and name HD2 ) (resid 47 and name HD2# ) 0.000 0.000 9.020 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 43 and name HD1 ) (resid 47 and name HD2# ) 0.000 0.000 9.020 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 1 and name HB1 ) (resid 4 and name HB# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 25 and name HB2 ) (resid 31 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 18 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 31 and name HD1# ) (resid 34 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 31 and name HD1# ) (resid 32 and name HN ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HN ) (resid 31 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 7 and name HB2 ) (resid 10 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 10 and name HD2# ) (resid 11 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HD2# ) (resid 14 and name HA1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HD2# ) (resid 11 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HD2# ) (resid 14 and name HA2 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HA ) (resid 10 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 10 and name HN ) (resid 10 and name HD2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 10 and name HD2# ) (resid 24 and name HD# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HD2 ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 44 and name HN ) (resid 44 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 17 and name HD1 ) (resid 19 and name HD2# ) 0.000 0.000 8.210 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 17 and name HD2 ) (resid 19 and name HD2# ) 0.000 0.000 8.210 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 26 and name HD1# ) (resid 27 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HN ) (resid 26 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 44 and name HN ) (resid 44 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 44 and name HD1# ) (resid 45 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB2 ) (resid 31 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB1 ) (resid 31 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 40 and name HE1 ) (resid 44 and name HD2# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 20 and name HB# ) (resid 40 and name HE1 ) 0.000 0.000 3.680 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 1 and name HB2 ) (resid 4 and name HB# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 54 and name HA ) (resid 57 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 15 and name HA ) (resid 15 and name HD2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 6 and name HD# ) (resid 15 and name HD2# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 6 and name HE# ) (resid 15 and name HD1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 7 and name HB1 ) (resid 10 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 31 and name HD1# ) (resid 35 and name HE# ) 0.000 0.000 6.850 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 11 and name HB2 ) (resid 26 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 25 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 11 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 26 and name HD1# ) (resid 27 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HG2# ) (resid 27 and name HA ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 19 and name HA ) (resid 22 and name HB# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 25 and name HB1 ) (resid 31 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 15 and name HD2# ) (resid 16 and name HN ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HA ) (resid 10 and name HD1# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HD1 ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HD1# ) (resid 24 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 10 and name HD1# ) (resid 24 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 28 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 3 and name HN ) (resid 4 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 4 and name HN ) (resid 5 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 60 and name HN ) (resid 60 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 60 and name HN ) (resid 61 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 53 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 66 and name HN ) (resid 66 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 1 and name HN ) (resid 1 and name HB2 ) 0.000 0.000 3.140 SELRPN: 0 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 58 and name HN ) (resid 59 and name HN ) 0.000 0.000 3.170 %NOE-ERR: problem at 286 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 29 and name HN ) (resid 29 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 29 and name HN ) (resid 30 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 5 and name HN ) (resid 5 and name HA ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 5 and name HN ) (resid 5 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 58 and name HN ) (resid 58 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 39 and name HN ) (resid 39 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 17 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 2 and name HB1 ) (resid 3 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 3 and name HN ) (resid 3 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 19 and name HN ) (resid 19 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 15 and name HB1 ) (resid 16 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 21 and name HN ) (resid 22 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 22 and name HN ) (resid 22 and name HA ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 21 and name HA ) (resid 22 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 34 and name HN ) (resid 34 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 34 and name HN ) (resid 34 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 33 and name HB ) (resid 34 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 33 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 7 and name HN ) (resid 7 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 7 and name HN ) (resid 13 and name HA1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 39 and name HB2 ) (resid 40 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 49 and name HN ) (resid 49 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 30 and name HA ) (resid 32 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 41 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 15 and name HN ) (resid 15 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 15 and name HN ) (resid 15 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 40 and name HB2 ) (resid 41 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 35 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 34 and name HN ) (resid 36 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 47 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 46 and name HA ) (resid 48 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 47 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 27 and name HA ) (resid 28 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 12 and name HN ) (resid 13 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 11 and name HA ) (resid 13 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 16 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 9 and name HN ) (resid 10 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HN ) (resid 10 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 8 and name HA ) (resid 10 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 19 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 20 and name HN ) (resid 22 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 24 and name HN ) (resid 24 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 23 and name HB2 ) (resid 24 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 42 and name HN ) (resid 43 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 39 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 9 and name HN ) (resid 9 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 9 and name HN ) (resid 9 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 11 and name HA ) (resid 14 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HB ) (resid 27 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HA ) (resid 27 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 50 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 49 and name HN ) (resid 50 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 50 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 5 and name HB1 ) (resid 6 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 5 and name HB2 ) (resid 6 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 55 and name HA ) (resid 56 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 44 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 66 and name HB2 ) (resid 67 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 27 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 23 and name HB1 ) (resid 24 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 5 and name HN ) (resid 5 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 38 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 1 and name HN ) (resid 1 and name HB1 ) 0.000 0.000 3.140 SELRPN: 0 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 3.420 %NOE-ERR: problem at 417 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 7 and name HN ) (resid 13 and name HA2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HN ) (resid 25 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 30 and name HN ) (resid 30 and name HD22 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 15 and name HG ) (resid 16 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HN ) (resid 26 and name HG12 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 6 and name HD# ) (resid 7 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 46 and name HN ) (resid 46 and name HG1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 44 and name HG ) (resid 45 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 32 and name HN ) (resid 32 and name HG2 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 32 and name HN ) (resid 32 and name HG1 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 32 and name HN ) (resid 35 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 32 and name HN ) (resid 35 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 44 and name HN ) (resid 44 and name HG ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 15 and name HN ) (resid 15 and name HG ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 23 and name HN ) (resid 23 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 23 and name HN ) (resid 23 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 17 and name HN ) (resid 24 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 18 and name HN ) (resid 25 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HN ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HN ) (resid 11 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 42 and name HN ) (resid 42 and name HG1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 42 and name HN ) (resid 42 and name HG2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 8 and name HD2 ) (resid 9 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 8 and name HG2 ) (resid 9 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 8 and name HD1 ) (resid 9 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 32 and name HG2 ) (resid 33 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 14 and name HN ) (resid 24 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 25 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 32 and name HG1 ) (resid 33 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 30 and name HN ) (resid 30 and name HD21 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 29 and name HB ) (resid 30 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 29 and name HB ) (resid 30 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HG12 ) (resid 30 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 8 and name HG1 ) (resid 9 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 35 and name HN ) (resid 35 and name HE# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 17 and name HN ) (resid 24 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 57 and name HB# ) (resid 59 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 29 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 15 and name HD1# ) (resid 16 and name HN ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 33 and name HG2# ) (resid 34 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 7 and name HN ) (resid 10 and name HD2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 44 and name HD2# ) (resid 45 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 31 and name HD2# ) (resid 32 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 15 and name HN ) (resid 15 and name HD2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 15 and name HN ) (resid 15 and name HD1# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 31 and name HN ) (resid 31 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 31 and name HN ) (resid 31 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 10 and name HN ) (resid 10 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 10 and name HD2# ) (resid 14 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HD1# ) (resid 30 and name HD21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HD1# ) (resid 30 and name HD22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 7 and name HN ) (resid 15 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 7 and name HN ) (resid 15 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 35 and name HD# ) (resid 40 and name HE1 ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HZ ) (resid 34 and name HE1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 21 and name HB3 ) (resid 34 and name HE1 ) 0.000 0.000 3.730 SELRPN: 0 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 52 and name HD# ) (resid 53 and name HN ) 0.000 0.000 6.340 %NOE-ERR: problem at 483 -999.000 -999.000 -999.000 -999.000 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 14 and name HA2 ) (resid 24 and name HD# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 10 and name HB1 ) (resid 24 and name HD# ) 0.000 0.000 6.460 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 10 and name HB2 ) (resid 24 and name HD# ) 0.000 0.000 6.460 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 25 and name HD# ) (resid 30 and name HB1 ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HD# ) (resid 30 and name HB2 ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HD# ) (resid 31 and name HB1 ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HD# ) (resid 31 and name HB2 ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HD# ) (resid 31 and name HG ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HD# ) (resid 30 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 4 and name HA ) (resid 6 and name HD# ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 4 and name HA ) (resid 6 and name HE# ) 0.000 0.000 6.260 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 18 and name HA ) (resid 35 and name HE# ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 35 and name HE# ) (resid 40 and name HE1 ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB1 ) (resid 35 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 31 and name HG ) (resid 35 and name HE# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 4 and name HA ) (resid 6 and name HZ ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HE# ) (resid 31 and name HN ) 0.000 0.000 5.700 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB2 ) (resid 25 and name HE# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 25 and name HE# ) (resid 31 and name HG ) 0.000 0.000 5.890 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 31 and name HG ) (resid 35 and name HD# ) 0.000 0.000 6.720 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 34 and name HD2 ) (resid 35 and name HD# ) 0.000 0.000 5.640 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB2 ) (resid 34 and name HD2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB2 ) (resid 25 and name HZ ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 40 and name HD2 ) (resid 41 and name HG2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 14 and name HA2 ) (resid 24 and name HE# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 14 and name HA1 ) (resid 24 and name HE# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 17 and name HD2 ) (resid 24 and name HE# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 17 and name HB2 ) (resid 24 and name HE# ) 0.000 0.000 6.270 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 17 and name HB1 ) (resid 24 and name HE# ) 0.000 0.000 6.270 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB1 ) (resid 25 and name HZ ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 23 and name HB2 ) (resid 25 and name HE# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 16 and name HN ) (resid 16 and name HD2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 12 and name HA1 ) (resid 16 and name HD2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 31 and name HG ) (resid 35 and name HZ ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 34 and name HD2 ) (resid 35 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 17 and name HA ) (resid 25 and name HD# ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 40 and name HE1 ) (resid 44 and name HD1# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 25 and name HD# ) (resid 31 and name HD1# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 6 and name HD# ) (resid 15 and name HD1# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 25 and name HE# ) (resid 31 and name HD1# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 31 and name HD1# ) (resid 35 and name HZ ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 31 and name HD1# ) (resid 34 and name HD2 ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HD2# ) (resid 24 and name HE# ) 0.000 0.000 6.580 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 52 and name HE# ) (resid 57 and name HB# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 31 and name HD1# ) (resid 35 and name HD# ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 40 and name HD2 ) (resid 44 and name HD2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 40 and name HD2 ) (resid 44 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 52 and name HD# ) (resid 57 and name HB# ) 0.000 0.000 7.680 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 18 and name CB ) (resid 21 and name ZN ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 0 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 18 and name SG ) (resid 21 and name ZN ) 0.000 0.000 2.300 %NOE-ERR: problem at 533 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 0 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name ZN ) (resid 34 and name NE2 ) 0.000 0.000 2.000 %NOE-ERR: problem at 534 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name ZN ) (resid 40 and name NE2 ) 0.000 0.000 2.000 %NOE-ERR: problem at 535 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 1 and name HA ) (resid 2 and name HG# ) 0.000 0.000 5.140 %NOE-ERR: problem at 536 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 1 and name HB# ) (resid 2 and name HD# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 1 and name HB2 ) (resid 2 and name HD2 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 1 and name HB1 ) (resid 2 and name HD2 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 1 and name HB# ) (resid 4 and name HB# ) 0.000 0.000 5.090 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 2 and name HB# ) (resid 3 and name HN ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 2 and name HD# ) (resid 3 and name HN ) 0.000 0.000 5.000 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 5 and name HN ) (resid 5 and name HB# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 5 and name HN ) (resid 5 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 5 and name HA ) (resid 5 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 6 and name HN ) (resid 6 and name HB# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 6 and name HA ) (resid 6 and name HB# ) 0.000 0.000 2.780 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 6 and name HB# ) (resid 15 and name HD1# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 6 and name HB# ) (resid 15 and name HD2# ) 0.000 0.000 6.140 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 7 and name HN ) (resid 13 and name HA# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 7 and name HA ) (resid 8 and name HD# ) 0.000 0.000 2.530 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 7 and name HB# ) (resid 8 and name HD# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HD1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HD1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 7 and name HB# ) (resid 10 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 7 and name HB# ) (resid 10 and name HB# ) 0.000 0.000 5.060 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 7 and name HB# ) (resid 10 and name HG ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 7 and name HB# ) (resid 10 and name HD2# ) 0.000 0.000 4.910 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 4.600 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 8 and name HD# ) (resid 9 and name HN ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 9 and name HN ) (resid 9 and name HB# ) 0.000 0.000 3.070 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 9 and name HB# ) (resid 10 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HN ) (resid 10 and name HB# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 10 and name HN ) (resid 11 and name HD# ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 10 and name HA ) (resid 11 and name HD# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 10 and name HA ) (resid 24 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 10 and name HB# ) (resid 10 and name HG ) 0.000 0.000 2.660 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HB# ) (resid 11 and name HD# ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 10 and name HB# ) (resid 14 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HB# ) (resid 14 and name HA# ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 10 and name HB2 ) (resid 14 and name HA1 ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 10 and name HB# ) (resid 24 and name HD# ) 0.000 0.000 6.280 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HD# ) 0.000 0.000 4.600 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 10 and name HD2# ) (resid 11 and name HD# ) 0.000 0.000 6.410 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 10 and name HD2# ) (resid 14 and name HA# ) 0.000 0.000 5.170 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 11 and name HA ) (resid 12 and name HA# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 11 and name HB# ) (resid 12 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 11 and name HB# ) (resid 24 and name HB# ) 0.000 0.000 5.190 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 11 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 5.900 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 11 and name HG# ) (resid 24 and name HB# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 11 and name HG2 ) (resid 24 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 11 and name HG2 ) (resid 24 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 11 and name HD# ) (resid 24 and name HB# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 11 and name HD2 ) (resid 24 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 11 and name HD2 ) (resid 24 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 12 and name HA# ) (resid 16 and name HD2 ) 0.000 0.000 2.680 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 14 and name HA# ) (resid 24 and name HD# ) 0.000 0.000 5.710 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 14 and name HA# ) (resid 24 and name HE# ) 0.000 0.000 5.830 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 16 and name HN ) (resid 25 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 16 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 16 and name HB# ) (resid 31 and name HB# ) 0.000 0.000 5.930 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 16 and name HB1 ) (resid 31 and name HB2 ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 16 and name HB1 ) (resid 31 and name HB1 ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 16 and name HB# ) (resid 31 and name HG ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 16 and name HB# ) (resid 31 and name HD1# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 16 and name HE1 ) (resid 28 and name HB# ) 0.000 0.000 3.150 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 17 and name HB# ) (resid 17 and name HD# ) 0.000 0.000 3.590 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.340 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 17 and name HB# ) (resid 24 and name HD# ) 0.000 0.000 5.710 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 17 and name HB# ) (resid 24 and name HE# ) 0.000 0.000 6.020 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 17 and name HD# ) (resid 19 and name HD# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 NOE>assign (resid 17 and name HD2 ) (resid 19 and name HD1# ) 0.000 0.000 8.210 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 17 and name HD1 ) (resid 19 and name HD1# ) 0.000 0.000 8.210 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 17 and name HD# ) (resid 24 and name HE# ) 0.000 0.000 5.580 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB# ) (resid 21 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB# ) (resid 21 and name QB ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 0 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 18 and name HB1 ) (resid 21 and name HB2 ) 0.000 0.000 5.790 %NOE-ERR: problem at 612 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB1 ) (resid 21 and name HB3 ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 0 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 18 and name HB# ) (resid 22 and name HN ) 0.000 0.000 5.110 %NOE-ERR: problem at 614 -999.000 -999.000 -999.000 -999.000 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB# ) (resid 25 and name HE# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB# ) (resid 25 and name HZ ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB# ) (resid 31 and name HG ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB# ) (resid 31 and name HD1# ) 0.000 0.000 5.310 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB# ) (resid 34 and name HD2 ) 0.000 0.000 3.120 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB# ) (resid 35 and name HD# ) 0.000 0.000 7.420 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 18 and name HB# ) (resid 35 and name HE# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 19 and name HN ) (resid 19 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 NOE>assign (resid 19 and name HA ) (resid 19 and name HB# ) 0.000 0.000 2.700 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 19 and name HA ) (resid 19 and name HD# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 NOE>assign (resid 19 and name HD# ) (resid 20 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 19 and name HD# ) (resid 22 and name HN ) 0.000 0.000 8.000 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 21 and name HN ) (resid 21 and name QB ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 0 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name QB ) (resid 22 and name HN ) 0.000 0.000 3.980 %NOE-ERR: problem at 629 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name QB ) (resid 23 and name HN ) 0.000 0.000 4.060 %NOE-ERR: problem at 630 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name QB ) (resid 23 and name HB# ) 0.000 0.000 4.440 %NOE-ERR: problem at 631 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name QB ) (resid 23 and name HG# ) 0.000 0.000 5.460 %NOE-ERR: problem at 632 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HB2 ) (resid 23 and name HG1 ) 0.000 0.000 6.600 %NOE-ERR: problem at 633 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 21 and name HB3 ) (resid 23 and name HG1 ) 0.000 0.000 6.600 SELRPN: 0 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name QB ) (resid 34 and name HE1 ) 0.000 0.000 3.530 %NOE-ERR: problem at 635 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 23 and name HN ) (resid 23 and name HB# ) 0.000 0.000 3.810 %NOE-ERR: problem at 636 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 23 and name HN ) (resid 23 and name HG# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 23 and name HN ) (resid 23 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 23 and name HA ) (resid 23 and name HD# ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 23 and name HB# ) (resid 24 and name HN ) 0.000 0.000 3.510 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 23 and name HB# ) (resid 25 and name HZ ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 23 and name HG# ) (resid 24 and name HN ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 23 and name HD# ) (resid 24 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 25 and name HA ) (resid 26 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HB# ) (resid 31 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HB# ) (resid 31 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 25 and name HB# ) (resid 31 and name HD1# ) 0.000 0.000 5.400 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 25 and name HD# ) (resid 31 and name HB# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 25 and name HE# ) (resid 34 and name HB# ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 26 and name HN ) (resid 30 and name HB# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HB# ) 0.000 0.000 5.950 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HD2# ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 26 and name HG1# ) (resid 27 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HG1# ) (resid 27 and name HB# ) 0.000 0.000 6.630 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 26 and name HG1# ) (resid 30 and name HB# ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 26 and name HG12 ) (resid 30 and name HB2 ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HG11 ) (resid 30 and name HB2 ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 26 and name HG1# ) (resid 30 and name HD2# ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 26 and name HD1# ) (resid 27 and name HB# ) 0.000 0.000 6.600 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 26 and name HD1# ) (resid 30 and name HD2# ) 0.000 0.000 5.330 SELRPN: 3 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 27 and name HN ) (resid 30 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 27 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 27 and name HB# ) (resid 29 and name HB ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 28 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 29 and name HA ) (resid 32 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 30 and name HN ) (resid 30 and name HD2# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 30 and name HB# ) (resid 31 and name HN ) 0.000 0.000 3.550 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 30 and name HB# ) (resid 32 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 31 and name HA ) (resid 34 and name HB# ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 31 and name HB# ) (resid 32 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 32 and name HN ) (resid 32 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 32 and name HN ) (resid 32 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 32 and name HA ) (resid 32 and name HG# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 32 and name HA ) (resid 32 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 32 and name HA ) (resid 32 and name HE# ) 0.000 0.000 6.260 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 32 and name HB# ) (resid 32 and name HG# ) 0.000 0.000 2.480 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 32 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 32 and name HB# ) (resid 34 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 33 and name HA ) (resid 36 and name HB# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 33 and name HA ) (resid 36 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 33 and name HA ) (resid 36 and name HD# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 34 and name HB# ) (resid 34 and name HD2 ) 0.000 0.000 3.480 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 34 and name HE1 ) (resid 40 and name HB# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 35 and name HA ) (resid 40 and name HB# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 35 and name HB# ) (resid 40 and name HD2 ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 36 and name HN ) (resid 36 and name HD# ) 0.000 0.000 6.260 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 37 and name HB# ) (resid 40 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 38 and name HN ) (resid 38 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 38 and name HA ) (resid 38 and name HB# ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 38 and name HA ) (resid 38 and name HG# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 38 and name HA ) (resid 38 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 38 and name HA ) (resid 41 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 38 and name HA ) (resid 41 and name HD# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 38 and name HB# ) (resid 38 and name HD# ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 38 and name HB# ) (resid 39 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 39 and name HN ) (resid 39 and name HB# ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 39 and name HA ) (resid 42 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 39 and name HA ) (resid 42 and name HD# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 39 and name HB# ) (resid 42 and name HB# ) 0.000 0.000 5.530 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 39 and name HB2 ) (resid 42 and name HB2 ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 39 and name HB1 ) (resid 42 and name HB2 ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 40 and name HN ) (resid 40 and name HB# ) 0.000 0.000 3.150 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 40 and name HA ) (resid 43 and name HB# ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 40 and name HB# ) (resid 40 and name HD2 ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 40 and name HB# ) (resid 41 and name HN ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 40 and name HD2 ) (resid 41 and name HG# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 40 and name HD2 ) (resid 44 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 NOE>assign (resid 40 and name HE1 ) (resid 44 and name HD# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 NOE>assign (resid 41 and name HN ) (resid 41 and name HG# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 41 and name HN ) (resid 41 and name HD# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 41 and name HA ) (resid 41 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 41 and name HA ) (resid 44 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 41 and name HA ) (resid 44 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 5.080 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 41 and name HE# ) (resid 42 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 42 and name HN ) (resid 42 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 42 and name HN ) (resid 42 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 42 and name HA ) (resid 42 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 42 and name HA ) (resid 42 and name HG# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 42 and name HA ) (resid 42 and name HD# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 42 and name HG# ) (resid 43 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 42 and name HG# ) (resid 44 and name HN ) 0.000 0.000 4.670 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 43 and name HA ) (resid 43 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 5.450 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 43 and name HG# ) (resid 47 and name HD# ) 0.000 0.000 8.140 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 NOE>assign (resid 43 and name HD# ) (resid 47 and name HD# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 NOE>assign (resid 43 and name HD2 ) (resid 47 and name HD1# ) 0.000 0.000 9.020 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 43 and name HD1 ) (resid 47 and name HD1# ) 0.000 0.000 9.020 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 44 and name HA ) (resid 44 and name HD# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 NOE>assign (resid 44 and name HA ) (resid 47 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 44 and name HA ) (resid 47 and name HD# ) 0.000 0.000 6.450 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 NOE>assign (resid 44 and name HD# ) (resid 45 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 45 and name HN ) (resid 45 and name HG# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 45 and name HN ) (resid 45 and name HD# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 45 and name HA ) (resid 45 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 45 and name HA ) (resid 45 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 45 and name HA ) (resid 45 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 45 and name HB# ) (resid 45 and name HE# ) 0.000 0.000 6.170 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 45 and name HB# ) (resid 46 and name HN ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 45 and name HG# ) (resid 46 and name HN ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 46 and name HN ) (resid 46 and name HG# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 46 and name HA ) (resid 46 and name HB# ) 0.000 0.000 2.690 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 46 and name HA ) (resid 46 and name HG# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 46 and name HA ) (resid 46 and name HE2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 47 and name HN ) (resid 47 and name HD# ) 0.000 0.000 6.420 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 NOE>assign (resid 47 and name HA ) (resid 47 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 47 and name HD# ) (resid 48 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 48 and name HA ) (resid 48 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 48 and name HB# ) (resid 49 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 49 and name HG# ) (resid 50 and name HN ) 0.000 0.000 6.480 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 50 and name HN ) (resid 50 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 50 and name HN ) (resid 50 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 50 and name HA ) (resid 50 and name HG# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 51 and name HG# ) (resid 52 and name HN ) 0.000 0.000 5.250 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 52 and name HN ) (resid 52 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 52 and name HA ) (resid 52 and name HB# ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 3.650 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 52 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 52 and name HB# ) (resid 57 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 3 atoms have been selected out of 4462 NOE>assign (resid 52 and name HD# ) (resid 56 and name HB# ) 0.000 0.000 6.940 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 52 and name HE# ) (resid 56 and name HB# ) 0.000 0.000 7.020 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 53 and name HN ) (resid 56 and name HB# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 54 and name HN ) (resid 54 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 54 and name HA ) (resid 54 and name HG# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 54 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 56 and name HN ) (resid 56 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 56 and name HA ) (resid 56 and name HB# ) 0.000 0.000 2.660 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 58 and name HN ) (resid 58 and name HG# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 58 and name HA ) (resid 58 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 58 and name HA ) (resid 58 and name HG# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 58 and name HG# ) (resid 59 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 59 and name HN ) (resid 59 and name HB# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 59 and name HN ) (resid 59 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 59 and name HA ) (resid 59 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 NOE>assign (resid 62 and name HN ) (resid 62 and name HA# ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 65 and name HA ) (resid 65 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 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/bc019267/9valid/c108a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -74 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 134 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -30 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -128 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 156 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 145 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -122 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 159 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -35 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4462 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4462 force-constant= 1 -30 11 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============================ SET FLAGS ===================================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>flags exclude * FLAGS> include bond angle dihe impr vdw elec FLAGS> noe cdih coup oneb carb ncs dani FLAGS> vean sani prot harm FLAGS>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= START THE REFINEMENT ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>set seed $seed end X-PLOR> X-PLOR>! We loop untill we have an accepted structure, maximum trials=3 X-PLOR>evaluate ($end_count = 3) EVALUATE: symbol $END_COUNT set to 3.00000 (real) X-PLOR>evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.000000E+00 (real) X-PLOR> X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3420 atoms have been selected out of 4462 SELRPN: 3420 atoms have been selected out of 4462 SELRPN: 3420 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1042 atoms have been selected out of 4462 SELRPN: 1042 atoms have been selected out of 4462 SELRPN: 1042 atoms have been selected out of 4462 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1042 atoms have been selected out of 4462 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10260 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9235 exclusions, 2702 interactions(1-4) and 6533 GB exclusions NBONDS: found 393498 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8411.328 grad(E)=14.679 E(BOND)=116.739 E(ANGL)=288.528 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1166.581 E(ELEC)=-10567.879 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8499.627 grad(E)=13.298 E(BOND)=121.495 E(ANGL)=295.457 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1158.099 E(ELEC)=-10659.380 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8625.938 grad(E)=12.743 E(BOND)=205.092 E(ANGL)=414.839 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1131.363 E(ELEC)=-10961.935 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8781.772 grad(E)=11.632 E(BOND)=323.017 E(ANGL)=342.250 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1110.617 E(ELEC)=-11142.360 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8848.819 grad(E)=11.930 E(BOND)=541.631 E(ANGL)=297.581 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1087.906 E(ELEC)=-11360.639 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9058.169 grad(E)=11.555 E(BOND)=579.324 E(ANGL)=299.964 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1088.365 E(ELEC)=-11610.525 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9195.170 grad(E)=13.173 E(BOND)=855.705 E(ANGL)=318.539 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1102.484 E(ELEC)=-12056.602 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9544.203 grad(E)=15.661 E(BOND)=729.095 E(ANGL)=373.003 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1144.571 E(ELEC)=-12375.574 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9544.203 grad(E)=15.655 E(BOND)=729.096 E(ANGL)=372.844 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1144.526 E(ELEC)=-12375.372 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9930.795 grad(E)=13.574 E(BOND)=692.388 E(ANGL)=358.030 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1183.462 E(ELEC)=-12749.377 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9930.795 grad(E)=13.570 E(BOND)=692.306 E(ANGL)=357.848 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1183.403 E(ELEC)=-12749.056 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10062.880 grad(E)=12.557 E(BOND)=463.819 E(ANGL)=340.664 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1172.486 E(ELEC)=-12624.553 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10075.478 grad(E)=11.587 E(BOND)=501.896 E(ANGL)=316.455 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1174.614 E(ELEC)=-12653.145 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10135.239 grad(E)=11.159 E(BOND)=424.458 E(ANGL)=301.364 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1172.518 E(ELEC)=-12618.282 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10155.362 grad(E)=11.571 E(BOND)=367.239 E(ANGL)=305.058 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1170.892 E(ELEC)=-12583.254 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10210.125 grad(E)=12.002 E(BOND)=301.928 E(ANGL)=388.378 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1154.282 E(ELEC)=-12639.415 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-10215.961 grad(E)=11.442 E(BOND)=313.618 E(ANGL)=354.029 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1157.800 E(ELEC)=-12626.110 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10299.619 grad(E)=11.305 E(BOND)=278.057 E(ANGL)=352.318 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1151.548 E(ELEC)=-12666.246 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0014 ----------------------- | Etotal =-10402.934 grad(E)=12.455 E(BOND)=287.437 E(ANGL)=360.684 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1146.094 E(ELEC)=-12781.852 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10595.129 grad(E)=13.034 E(BOND)=426.035 E(ANGL)=337.733 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1129.109 E(ELEC)=-13072.709 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10595.282 grad(E)=13.127 E(BOND)=432.466 E(ANGL)=339.674 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1129.081 E(ELEC)=-13081.206 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10693.308 grad(E)=12.354 E(BOND)=704.571 E(ANGL)=332.867 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1102.703 E(ELEC)=-13418.152 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10725.288 grad(E)=11.237 E(BOND)=583.944 E(ANGL)=303.671 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1109.045 E(ELEC)=-13306.650 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10764.823 grad(E)=11.024 E(BOND)=533.226 E(ANGL)=303.986 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1106.483 E(ELEC)=-13293.221 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10788.810 grad(E)=11.364 E(BOND)=482.735 E(ANGL)=312.975 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1102.902 E(ELEC)=-13272.125 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 393912 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10841.532 grad(E)=11.928 E(BOND)=399.839 E(ANGL)=340.459 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1110.052 E(ELEC)=-13276.585 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10843.326 grad(E)=11.586 E(BOND)=410.065 E(ANGL)=329.068 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1108.669 E(ELEC)=-13275.831 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10924.225 grad(E)=11.365 E(BOND)=371.879 E(ANGL)=334.510 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1128.946 E(ELEC)=-13344.263 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-10946.323 grad(E)=11.826 E(BOND)=370.941 E(ANGL)=353.348 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1154.520 E(ELEC)=-13409.835 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-10957.688 grad(E)=13.592 E(BOND)=369.680 E(ANGL)=360.503 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1178.353 E(ELEC)=-13450.927 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-11000.057 grad(E)=11.314 E(BOND)=363.732 E(ANGL)=316.602 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1165.797 E(ELEC)=-13430.891 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11051.769 grad(E)=11.025 E(BOND)=385.263 E(ANGL)=311.256 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1174.684 E(ELEC)=-13507.674 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-11097.628 grad(E)=11.501 E(BOND)=492.878 E(ANGL)=322.199 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1204.085 E(ELEC)=-13701.493 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-11105.276 grad(E)=12.773 E(BOND)=653.460 E(ANGL)=349.619 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1274.185 E(ELEC)=-13967.243 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0006 ----------------------- | Etotal =-11148.109 grad(E)=11.317 E(BOND)=552.498 E(ANGL)=314.324 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1234.014 E(ELEC)=-13833.648 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-11218.899 grad(E)=11.067 E(BOND)=478.442 E(ANGL)=306.256 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1256.513 E(ELEC)=-13844.813 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-11238.659 grad(E)=11.580 E(BOND)=436.852 E(ANGL)=314.285 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1280.430 E(ELEC)=-13854.929 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-11278.869 grad(E)=12.136 E(BOND)=321.743 E(ANGL)=381.553 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1278.425 E(ELEC)=-13845.292 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-11297.392 grad(E)=11.353 E(BOND)=349.417 E(ANGL)=339.010 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1278.392 E(ELEC)=-13848.913 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 394348 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11339.968 grad(E)=11.539 E(BOND)=333.787 E(ANGL)=339.603 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1267.387 E(ELEC)=-13865.447 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- 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 4462 X-PLOR> vector do (refx=x) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (refy=y) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (refz=z) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1672 atoms have been selected out of 4462 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4462 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4462 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4462 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4462 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4462 SELRPN: 0 atoms have been selected out of 4462 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13386 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9235 exclusions, 2702 interactions(1-4) and 6533 GB exclusions NBONDS: found 394348 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 =-11339.968 grad(E)=11.539 E(BOND)=333.787 E(ANGL)=339.603 | | E(DIHE)=492.463 E(IMPR)=72.190 E(VDW )=1267.387 E(ELEC)=-13865.447 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=19.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11351.346 grad(E)=11.219 E(BOND)=327.356 E(ANGL)=337.294 | | E(DIHE)=492.408 E(IMPR)=72.041 E(VDW )=1265.831 E(ELEC)=-13866.247 | | E(HARM)=0.001 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=19.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-11439.306 grad(E)=8.505 E(BOND)=281.058 E(ANGL)=318.902 | | E(DIHE)=491.916 E(IMPR)=70.846 E(VDW )=1252.093 E(ELEC)=-13873.447 | | E(HARM)=0.062 E(CDIH)=0.486 E(NCS )=0.000 E(NOE )=18.778 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11547.720 grad(E)=6.233 E(BOND)=264.295 E(ANGL)=289.793 | | E(DIHE)=490.489 E(IMPR)=68.812 E(VDW )=1214.943 E(ELEC)=-13894.256 | | E(HARM)=0.796 E(CDIH)=0.281 E(NCS )=0.000 E(NOE )=17.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11649.058 grad(E)=4.679 E(BOND)=270.329 E(ANGL)=263.936 | | E(DIHE)=489.072 E(IMPR)=66.783 E(VDW )=1174.221 E(ELEC)=-13930.040 | | E(HARM)=1.377 E(CDIH)=0.271 E(NCS )=0.000 E(NOE )=14.993 | | 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= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-11736.049 grad(E)=6.831 E(BOND)=363.738 E(ANGL)=230.641 | | E(DIHE)=486.096 E(IMPR)=68.408 E(VDW )=1103.715 E(ELEC)=-14004.309 | | E(HARM)=4.089 E(CDIH)=0.372 E(NCS )=0.000 E(NOE )=11.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-11879.516 grad(E)=7.120 E(BOND)=446.593 E(ANGL)=196.151 | | E(DIHE)=481.049 E(IMPR)=86.141 E(VDW )=1017.293 E(ELEC)=-14127.698 | | E(HARM)=12.767 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=7.250 | | 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= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-11887.236 grad(E)=5.564 E(BOND)=410.913 E(ANGL)=192.516 | | E(DIHE)=481.971 E(IMPR)=82.554 E(VDW )=1030.439 E(ELEC)=-14104.852 | | E(HARM)=10.636 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=7.830 | | 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= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-11980.461 grad(E)=4.999 E(BOND)=402.400 E(ANGL)=185.770 | | E(DIHE)=478.139 E(IMPR)=86.417 E(VDW )=986.529 E(ELEC)=-14145.060 | | E(HARM)=17.915 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=6.735 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11980.497 grad(E)=5.082 E(BOND)=403.605 E(ANGL)=185.924 | | E(DIHE)=478.065 E(IMPR)=86.504 E(VDW )=985.762 E(ELEC)=-14145.860 | | E(HARM)=18.089 E(CDIH)=0.695 E(NCS )=0.000 E(NOE )=6.719 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12062.702 grad(E)=4.600 E(BOND)=344.274 E(ANGL)=182.597 | | E(DIHE)=475.373 E(IMPR)=88.901 E(VDW )=959.238 E(ELEC)=-14144.639 | | E(HARM)=24.679 E(CDIH)=0.450 E(NCS )=0.000 E(NOE )=6.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12066.489 grad(E)=5.322 E(BOND)=342.052 E(ANGL)=184.852 | | E(DIHE)=474.682 E(IMPR)=89.697 E(VDW )=952.942 E(ELEC)=-14144.272 | | E(HARM)=26.762 E(CDIH)=0.420 E(NCS )=0.000 E(NOE )=6.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-12122.703 grad(E)=5.947 E(BOND)=311.766 E(ANGL)=185.519 | | E(DIHE)=472.091 E(IMPR)=93.585 E(VDW )=926.378 E(ELEC)=-14155.326 | | E(HARM)=36.419 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=6.160 | | 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= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-12130.399 grad(E)=4.204 E(BOND)=300.834 E(ANGL)=182.911 | | E(DIHE)=472.737 E(IMPR)=92.435 E(VDW )=932.787 E(ELEC)=-14152.508 | | E(HARM)=33.674 E(CDIH)=0.534 E(NCS )=0.000 E(NOE )=6.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12186.957 grad(E)=2.916 E(BOND)=273.497 E(ANGL)=181.525 | | E(DIHE)=471.081 E(IMPR)=93.694 E(VDW )=916.933 E(ELEC)=-14171.351 | | E(HARM)=41.019 E(CDIH)=0.564 E(NCS )=0.000 E(NOE )=6.082 | | 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= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-12199.320 grad(E)=3.943 E(BOND)=274.193 E(ANGL)=185.925 | | E(DIHE)=469.949 E(IMPR)=95.173 E(VDW )=906.454 E(ELEC)=-14185.093 | | E(HARM)=47.244 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=6.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-12263.702 grad(E)=3.584 E(BOND)=271.090 E(ANGL)=184.277 | | E(DIHE)=467.853 E(IMPR)=100.703 E(VDW )=888.206 E(ELEC)=-14245.129 | | E(HARM)=62.332 E(CDIH)=0.657 E(NCS )=0.000 E(NOE )=6.308 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12263.955 grad(E)=3.811 E(BOND)=273.654 E(ANGL)=185.038 | | E(DIHE)=467.724 E(IMPR)=101.156 E(VDW )=887.137 E(ELEC)=-14249.122 | | E(HARM)=63.468 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=6.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12314.870 grad(E)=4.075 E(BOND)=318.241 E(ANGL)=189.407 | | E(DIHE)=466.343 E(IMPR)=101.531 E(VDW )=873.439 E(ELEC)=-14353.824 | | E(HARM)=82.550 E(CDIH)=0.432 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-12316.142 grad(E)=3.495 E(BOND)=306.195 E(ANGL)=187.456 | | E(DIHE)=466.515 E(IMPR)=101.351 E(VDW )=875.007 E(ELEC)=-14339.690 | | E(HARM)=79.728 E(CDIH)=0.420 E(NCS )=0.000 E(NOE )=6.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-12363.987 grad(E)=2.915 E(BOND)=347.244 E(ANGL)=177.736 | | E(DIHE)=466.231 E(IMPR)=100.655 E(VDW )=873.377 E(ELEC)=-14428.069 | | E(HARM)=90.785 E(CDIH)=0.339 E(NCS )=0.000 E(NOE )=7.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12364.224 grad(E)=3.130 E(BOND)=352.896 E(ANGL)=177.594 | | E(DIHE)=466.212 E(IMPR)=100.633 E(VDW )=873.335 E(ELEC)=-14434.748 | | E(HARM)=91.696 E(CDIH)=0.360 E(NCS )=0.000 E(NOE )=7.798 | | 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= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12405.534 grad(E)=2.966 E(BOND)=379.731 E(ANGL)=169.718 | | E(DIHE)=465.525 E(IMPR)=97.323 E(VDW )=874.321 E(ELEC)=-14503.302 | | E(HARM)=102.022 E(CDIH)=0.419 E(NCS )=0.000 E(NOE )=8.709 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-12405.862 grad(E)=3.241 E(BOND)=385.046 E(ANGL)=169.698 | | E(DIHE)=465.462 E(IMPR)=97.040 E(VDW )=874.506 E(ELEC)=-14509.988 | | E(HARM)=103.123 E(CDIH)=0.435 E(NCS )=0.000 E(NOE )=8.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12454.466 grad(E)=2.977 E(BOND)=374.248 E(ANGL)=166.771 | | E(DIHE)=465.018 E(IMPR)=94.018 E(VDW )=879.107 E(ELEC)=-14561.777 | | E(HARM)=117.534 E(CDIH)=0.431 E(NCS )=0.000 E(NOE )=10.186 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-12455.851 grad(E)=3.506 E(BOND)=377.840 E(ANGL)=167.947 | | E(DIHE)=464.943 E(IMPR)=93.550 E(VDW )=880.311 E(ELEC)=-14572.132 | | E(HARM)=120.722 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=10.510 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12506.392 grad(E)=3.353 E(BOND)=339.710 E(ANGL)=169.658 | | E(DIHE)=464.668 E(IMPR)=89.400 E(VDW )=888.371 E(ELEC)=-14609.588 | | E(HARM)=138.839 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=12.150 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12506.394 grad(E)=3.375 E(BOND)=339.693 E(ANGL)=169.734 | | E(DIHE)=464.666 E(IMPR)=89.379 E(VDW )=888.435 E(ELEC)=-14609.832 | | E(HARM)=138.968 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=12.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12543.183 grad(E)=3.413 E(BOND)=315.024 E(ANGL)=177.282 | | E(DIHE)=464.220 E(IMPR)=85.541 E(VDW )=898.870 E(ELEC)=-14651.599 | | E(HARM)=154.689 E(CDIH)=0.189 E(NCS )=0.000 E(NOE )=12.600 | | 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= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-12544.953 grad(E)=2.750 E(BOND)=313.328 E(ANGL)=174.402 | | E(DIHE)=464.293 E(IMPR)=86.104 E(VDW )=896.813 E(ELEC)=-14644.228 | | E(HARM)=151.687 E(CDIH)=0.155 E(NCS )=0.000 E(NOE )=12.494 | | 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= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12575.471 grad(E)=2.489 E(BOND)=306.651 E(ANGL)=172.042 | | E(DIHE)=463.756 E(IMPR)=84.989 E(VDW )=904.957 E(ELEC)=-14679.768 | | E(HARM)=159.880 E(CDIH)=0.121 E(NCS )=0.000 E(NOE )=11.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12576.774 grad(E)=3.042 E(BOND)=309.944 E(ANGL)=172.508 | | E(DIHE)=463.624 E(IMPR)=84.772 E(VDW )=907.152 E(ELEC)=-14688.797 | | E(HARM)=162.124 E(CDIH)=0.122 E(NCS )=0.000 E(NOE )=11.776 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12618.011 grad(E)=2.446 E(BOND)=309.863 E(ANGL)=169.486 | | E(DIHE)=462.080 E(IMPR)=83.213 E(VDW )=917.619 E(ELEC)=-14745.864 | | E(HARM)=174.556 E(CDIH)=0.151 E(NCS )=0.000 E(NOE )=10.885 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-12621.936 grad(E)=3.236 E(BOND)=318.799 E(ANGL)=171.387 | | E(DIHE)=461.454 E(IMPR)=82.771 E(VDW )=922.368 E(ELEC)=-14769.798 | | E(HARM)=180.277 E(CDIH)=0.189 E(NCS )=0.000 E(NOE )=10.617 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 394803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12659.680 grad(E)=3.543 E(BOND)=348.024 E(ANGL)=177.326 | | E(DIHE)=458.693 E(IMPR)=83.291 E(VDW )=934.721 E(ELEC)=-14873.127 | | E(HARM)=200.995 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=9.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-12660.753 grad(E)=3.010 E(BOND)=339.297 E(ANGL)=175.177 | | E(DIHE)=459.067 E(IMPR)=83.126 E(VDW )=932.797 E(ELEC)=-14858.359 | | E(HARM)=197.808 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=9.846 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12692.173 grad(E)=2.771 E(BOND)=362.675 E(ANGL)=181.133 | | E(DIHE)=457.718 E(IMPR)=81.470 E(VDW )=942.175 E(ELEC)=-14938.023 | | E(HARM)=210.948 E(CDIH)=0.437 E(NCS )=0.000 E(NOE )=9.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12692.282 grad(E)=2.615 E(BOND)=359.982 E(ANGL)=180.462 | | E(DIHE)=457.790 E(IMPR)=81.542 E(VDW )=941.616 E(ELEC)=-14933.591 | | E(HARM)=210.163 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=9.315 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-12720.229 grad(E)=2.306 E(BOND)=366.259 E(ANGL)=178.219 | | E(DIHE)=457.219 E(IMPR)=81.286 E(VDW )=947.983 E(ELEC)=-14978.596 | | E(HARM)=218.120 E(CDIH)=0.303 E(NCS )=0.000 E(NOE )=8.978 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-12721.158 grad(E)=2.744 E(BOND)=371.614 E(ANGL)=178.578 | | E(DIHE)=457.097 E(IMPR)=81.271 E(VDW )=949.482 E(ELEC)=-14988.469 | | E(HARM)=220.014 E(CDIH)=0.332 E(NCS )=0.000 E(NOE )=8.923 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13386 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12941.171 grad(E)=2.811 E(BOND)=371.614 E(ANGL)=178.578 | | E(DIHE)=457.097 E(IMPR)=81.271 E(VDW )=949.482 E(ELEC)=-14988.469 | | E(HARM)=0.000 E(CDIH)=0.332 E(NCS )=0.000 E(NOE )=8.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12949.716 grad(E)=2.087 E(BOND)=362.658 E(ANGL)=177.450 | | E(DIHE)=456.993 E(IMPR)=81.125 E(VDW )=949.281 E(ELEC)=-14986.432 | | E(HARM)=0.006 E(CDIH)=0.280 E(NCS )=0.000 E(NOE )=8.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12958.356 grad(E)=2.129 E(BOND)=351.764 E(ANGL)=175.796 | | E(DIHE)=456.742 E(IMPR)=80.784 E(VDW )=948.826 E(ELEC)=-14981.469 | | E(HARM)=0.075 E(CDIH)=0.193 E(NCS )=0.000 E(NOE )=8.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12973.377 grad(E)=1.588 E(BOND)=333.693 E(ANGL)=170.980 | | E(DIHE)=456.664 E(IMPR)=81.137 E(VDW )=948.297 E(ELEC)=-14973.529 | | E(HARM)=0.188 E(CDIH)=0.176 E(NCS )=0.000 E(NOE )=9.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12979.055 grad(E)=2.370 E(BOND)=322.371 E(ANGL)=167.588 | | E(DIHE)=456.589 E(IMPR)=81.586 E(VDW )=947.840 E(ELEC)=-14964.805 | | E(HARM)=0.436 E(CDIH)=0.192 E(NCS )=0.000 E(NOE )=9.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13003.132 grad(E)=2.237 E(BOND)=301.748 E(ANGL)=163.958 | | E(DIHE)=456.573 E(IMPR)=81.330 E(VDW )=944.809 E(ELEC)=-14962.502 | | E(HARM)=1.319 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=9.403 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13003.783 grad(E)=2.628 E(BOND)=300.557 E(ANGL)=164.175 | | E(DIHE)=456.578 E(IMPR)=81.334 E(VDW )=944.309 E(ELEC)=-14962.055 | | E(HARM)=1.567 E(CDIH)=0.280 E(NCS )=0.000 E(NOE )=9.473 | | 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= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13034.031 grad(E)=2.028 E(BOND)=298.014 E(ANGL)=164.927 | | E(DIHE)=455.897 E(IMPR)=82.862 E(VDW )=938.853 E(ELEC)=-14988.329 | | E(HARM)=3.731 E(CDIH)=0.177 E(NCS )=0.000 E(NOE )=9.835 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-13035.609 grad(E)=2.500 E(BOND)=301.465 E(ANGL)=167.335 | | E(DIHE)=455.712 E(IMPR)=83.423 E(VDW )=937.535 E(ELEC)=-14995.838 | | E(HARM)=4.576 E(CDIH)=0.195 E(NCS )=0.000 E(NOE )=9.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-13052.826 grad(E)=3.186 E(BOND)=332.546 E(ANGL)=173.309 | | E(DIHE)=454.722 E(IMPR)=85.533 E(VDW )=936.095 E(ELEC)=-15054.899 | | E(HARM)=9.076 E(CDIH)=0.353 E(NCS )=0.000 E(NOE )=10.438 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-13056.122 grad(E)=2.159 E(BOND)=317.389 E(ANGL)=170.173 | | E(DIHE)=455.000 E(IMPR)=84.847 E(VDW )=936.330 E(ELEC)=-15037.980 | | E(HARM)=7.591 E(CDIH)=0.249 E(NCS )=0.000 E(NOE )=10.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13075.764 grad(E)=1.766 E(BOND)=337.089 E(ANGL)=170.496 | | E(DIHE)=454.204 E(IMPR)=86.393 E(VDW )=938.464 E(ELEC)=-15083.465 | | E(HARM)=10.435 E(CDIH)=0.268 E(NCS )=0.000 E(NOE )=10.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-13077.497 grad(E)=2.305 E(BOND)=349.586 E(ANGL)=171.584 | | E(DIHE)=453.893 E(IMPR)=87.054 E(VDW )=939.438 E(ELEC)=-15101.583 | | E(HARM)=11.743 E(CDIH)=0.386 E(NCS )=0.000 E(NOE )=10.401 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13096.576 grad(E)=2.504 E(BOND)=378.275 E(ANGL)=174.464 | | E(DIHE)=452.521 E(IMPR)=88.762 E(VDW )=945.261 E(ELEC)=-15163.502 | | E(HARM)=17.010 E(CDIH)=0.330 E(NCS )=0.000 E(NOE )=10.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-13096.802 grad(E)=2.248 E(BOND)=373.885 E(ANGL)=173.794 | | E(DIHE)=452.652 E(IMPR)=88.584 E(VDW )=944.658 E(ELEC)=-15157.438 | | E(HARM)=16.432 E(CDIH)=0.324 E(NCS )=0.000 E(NOE )=10.307 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-13119.609 grad(E)=2.102 E(BOND)=376.147 E(ANGL)=175.586 | | E(DIHE)=451.597 E(IMPR)=89.277 E(VDW )=949.434 E(ELEC)=-15193.745 | | E(HARM)=21.734 E(CDIH)=0.406 E(NCS )=0.000 E(NOE )=9.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-13121.066 grad(E)=2.689 E(BOND)=381.222 E(ANGL)=177.414 | | E(DIHE)=451.262 E(IMPR)=89.549 E(VDW )=951.097 E(ELEC)=-15205.628 | | E(HARM)=23.705 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=9.860 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13153.830 grad(E)=2.204 E(BOND)=364.466 E(ANGL)=183.836 | | E(DIHE)=450.009 E(IMPR)=90.547 E(VDW )=957.063 E(ELEC)=-15242.053 | | E(HARM)=32.720 E(CDIH)=0.284 E(NCS )=0.000 E(NOE )=9.299 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-13158.300 grad(E)=3.048 E(BOND)=364.398 E(ANGL)=190.132 | | E(DIHE)=449.378 E(IMPR)=91.230 E(VDW )=960.587 E(ELEC)=-15261.768 | | E(HARM)=38.358 E(CDIH)=0.323 E(NCS )=0.000 E(NOE )=9.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13190.410 grad(E)=3.209 E(BOND)=341.360 E(ANGL)=202.998 | | E(DIHE)=447.498 E(IMPR)=91.637 E(VDW )=972.048 E(ELEC)=-15312.124 | | E(HARM)=57.293 E(CDIH)=0.438 E(NCS )=0.000 E(NOE )=8.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-13191.055 grad(E)=2.796 E(BOND)=340.693 E(ANGL)=200.708 | | E(DIHE)=447.718 E(IMPR)=91.550 E(VDW )=970.492 E(ELEC)=-15305.819 | | E(HARM)=54.698 E(CDIH)=0.410 E(NCS )=0.000 E(NOE )=8.494 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13226.822 grad(E)=2.455 E(BOND)=320.495 E(ANGL)=197.216 | | E(DIHE)=446.705 E(IMPR)=91.885 E(VDW )=982.870 E(ELEC)=-15345.134 | | E(HARM)=70.223 E(CDIH)=0.420 E(NCS )=0.000 E(NOE )=8.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-13230.174 grad(E)=3.264 E(BOND)=320.587 E(ANGL)=197.597 | | E(DIHE)=446.310 E(IMPR)=92.114 E(VDW )=988.561 E(ELEC)=-15361.862 | | E(HARM)=77.451 E(CDIH)=0.520 E(NCS )=0.000 E(NOE )=8.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-13268.864 grad(E)=2.995 E(BOND)=323.138 E(ANGL)=191.465 | | E(DIHE)=445.759 E(IMPR)=90.115 E(VDW )=1011.842 E(ELEC)=-15444.591 | | E(HARM)=103.983 E(CDIH)=0.485 E(NCS )=0.000 E(NOE )=8.940 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13268.881 grad(E)=2.934 E(BOND)=322.526 E(ANGL)=191.437 | | E(DIHE)=445.769 E(IMPR)=90.149 E(VDW )=1011.290 E(ELEC)=-15442.838 | | E(HARM)=103.378 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=8.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13301.501 grad(E)=2.439 E(BOND)=336.619 E(ANGL)=185.493 | | E(DIHE)=445.215 E(IMPR)=88.866 E(VDW )=1030.295 E(ELEC)=-15523.086 | | E(HARM)=125.140 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=9.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13301.585 grad(E)=2.559 E(BOND)=338.510 E(ANGL)=185.491 | | E(DIHE)=445.189 E(IMPR)=88.812 E(VDW )=1031.456 E(ELEC)=-15527.443 | | E(HARM)=126.393 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=9.356 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13325.060 grad(E)=2.480 E(BOND)=361.845 E(ANGL)=179.937 | | E(DIHE)=444.602 E(IMPR)=87.306 E(VDW )=1042.463 E(ELEC)=-15594.046 | | E(HARM)=142.873 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=9.718 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13325.119 grad(E)=2.359 E(BOND)=359.838 E(ANGL)=179.996 | | E(DIHE)=444.627 E(IMPR)=87.369 E(VDW )=1041.913 E(ELEC)=-15590.862 | | E(HARM)=142.050 E(CDIH)=0.253 E(NCS )=0.000 E(NOE )=9.697 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13345.668 grad(E)=2.200 E(BOND)=377.412 E(ANGL)=177.896 | | E(DIHE)=444.404 E(IMPR)=86.612 E(VDW )=1046.011 E(ELEC)=-15643.051 | | E(HARM)=154.688 E(CDIH)=0.246 E(NCS )=0.000 E(NOE )=10.113 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13345.685 grad(E)=2.264 E(BOND)=378.376 E(ANGL)=177.936 | | E(DIHE)=444.399 E(IMPR)=86.596 E(VDW )=1046.147 E(ELEC)=-15644.594 | | E(HARM)=155.079 E(CDIH)=0.250 E(NCS )=0.000 E(NOE )=10.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13368.841 grad(E)=1.939 E(BOND)=376.065 E(ANGL)=178.327 | | E(DIHE)=443.962 E(IMPR)=85.262 E(VDW )=1047.865 E(ELEC)=-15677.671 | | E(HARM)=166.548 E(CDIH)=0.339 E(NCS )=0.000 E(NOE )=10.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-13370.041 grad(E)=2.414 E(BOND)=379.000 E(ANGL)=179.467 | | E(DIHE)=443.847 E(IMPR)=84.968 E(VDW )=1048.760 E(ELEC)=-15687.151 | | E(HARM)=170.025 E(CDIH)=0.454 E(NCS )=0.000 E(NOE )=10.590 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13391.592 grad(E)=2.465 E(BOND)=357.483 E(ANGL)=182.515 | | E(DIHE)=442.846 E(IMPR)=84.413 E(VDW )=1054.502 E(ELEC)=-15711.157 | | E(HARM)=185.616 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=11.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-13391.873 grad(E)=2.196 E(BOND)=358.017 E(ANGL)=181.678 | | E(DIHE)=442.944 E(IMPR)=84.432 E(VDW )=1053.768 E(ELEC)=-15708.675 | | E(HARM)=183.931 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=11.258 | | 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 395923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13408.345 grad(E)=2.039 E(BOND)=339.919 E(ANGL)=184.639 | | E(DIHE)=442.388 E(IMPR)=84.313 E(VDW )=1059.637 E(ELEC)=-15728.087 | | E(HARM)=195.799 E(CDIH)=0.976 E(NCS )=0.000 E(NOE )=12.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-13408.473 grad(E)=1.872 E(BOND)=340.303 E(ANGL)=184.172 | | E(DIHE)=442.430 E(IMPR)=84.307 E(VDW )=1059.112 E(ELEC)=-15726.513 | | E(HARM)=194.800 E(CDIH)=0.919 E(NCS )=0.000 E(NOE )=11.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13422.623 grad(E)=1.753 E(BOND)=336.053 E(ANGL)=183.704 | | E(DIHE)=441.720 E(IMPR)=84.168 E(VDW )=1061.718 E(ELEC)=-15744.772 | | E(HARM)=202.421 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=11.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13423.110 grad(E)=2.088 E(BOND)=337.058 E(ANGL)=184.042 | | E(DIHE)=441.569 E(IMPR)=84.166 E(VDW )=1062.359 E(ELEC)=-15748.849 | | E(HARM)=204.190 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=11.826 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13439.409 grad(E)=1.830 E(BOND)=342.289 E(ANGL)=182.703 | | E(DIHE)=440.447 E(IMPR)=84.921 E(VDW )=1064.353 E(ELEC)=-15779.287 | | E(HARM)=213.659 E(CDIH)=0.375 E(NCS )=0.000 E(NOE )=11.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4462 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4462 atoms have been selected out of 4462 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1672 atoms have been selected out of 4462 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -24.00061 14.49611 10.82834 velocity [A/ps] : -0.01668 0.00915 -0.01105 ang. mom. [amu A/ps] : 79948.03721 4664.55169 42887.44711 kin. ener. [Kcal/mol] : 0.12903 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -24.00061 14.49611 10.82834 velocity [A/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)=-12340.461 E(kin)=1312.608 temperature=98.690 | | Etotal =-13653.069 grad(E)=1.914 E(BOND)=342.289 E(ANGL)=182.703 | | E(DIHE)=440.447 E(IMPR)=84.921 E(VDW )=1064.353 E(ELEC)=-15779.287 | | E(HARM)=0.000 E(CDIH)=0.375 E(NCS )=0.000 E(NOE )=11.131 | | 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 396367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11102.998 E(kin)=1160.274 temperature=87.237 | | Etotal =-12263.272 grad(E)=16.198 E(BOND)=761.405 E(ANGL)=437.341 | | E(DIHE)=435.653 E(IMPR)=96.649 E(VDW )=1029.716 E(ELEC)=-15469.575 | | E(HARM)=433.200 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=11.979 | | 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)=-11575.156 E(kin)=1131.063 temperature=85.041 | | Etotal =-12706.219 grad(E)=13.055 E(BOND)=598.066 E(ANGL)=361.991 | | E(DIHE)=438.346 E(IMPR)=92.446 E(VDW )=1078.593 E(ELEC)=-15624.302 | | E(HARM)=333.162 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=14.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=395.032 E(kin)=140.544 temperature=10.567 | | Etotal =329.240 grad(E)=2.487 E(BOND)=80.228 E(ANGL)=64.374 | | E(DIHE)=0.983 E(IMPR)=3.989 E(VDW )=37.465 E(ELEC)=127.464 | | E(HARM)=150.231 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=1.273 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 396907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11254.423 E(kin)=1330.742 temperature=100.054 | | Etotal =-12585.164 grad(E)=15.331 E(BOND)=628.206 E(ANGL)=432.689 | | E(DIHE)=434.131 E(IMPR)=102.923 E(VDW )=1157.844 E(ELEC)=-15755.374 | | E(HARM)=400.216 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=13.406 | | 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)=-11156.916 E(kin)=1361.741 temperature=102.384 | | Etotal =-12518.657 grad(E)=14.276 E(BOND)=634.244 E(ANGL)=400.158 | | E(DIHE)=435.805 E(IMPR)=101.692 E(VDW )=1099.407 E(ELEC)=-15651.353 | | E(HARM)=448.535 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=11.884 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.016 E(kin)=107.446 temperature=8.078 | | Etotal =119.282 grad(E)=1.908 E(BOND)=80.037 E(ANGL)=55.802 | | E(DIHE)=1.099 E(IMPR)=3.849 E(VDW )=30.163 E(ELEC)=84.128 | | E(HARM)=31.795 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=0.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11366.036 E(kin)=1246.402 temperature=93.713 | | Etotal =-12612.438 grad(E)=13.665 E(BOND)=616.155 E(ANGL)=381.074 | | E(DIHE)=437.076 E(IMPR)=97.069 E(VDW )=1089.000 E(ELEC)=-15637.828 | | E(HARM)=390.849 E(CDIH)=1.024 E(NCS )=0.000 E(NOE )=13.145 | | 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 100 steps ----------------------- | E(kin)+E(total)=351.177 E(kin)=170.152 temperature=12.793 | | Etotal =264.780 grad(E)=2.299 E(BOND)=82.149 E(ANGL)=63.191 | | E(DIHE)=1.643 E(IMPR)=6.061 E(VDW )=35.567 E(ELEC)=108.836 | | E(HARM)=122.955 E(CDIH)=0.549 E(NCS )=0.000 E(NOE )=1.614 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 396847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11263.362 E(kin)=1390.500 temperature=104.547 | | Etotal =-12653.862 grad(E)=12.754 E(BOND)=595.041 E(ANGL)=355.259 | | E(DIHE)=437.116 E(IMPR)=100.447 E(VDW )=1071.466 E(ELEC)=-15649.210 | | E(HARM)=421.137 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=13.491 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11269.128 E(kin)=1333.563 temperature=100.266 | | Etotal =-12602.691 grad(E)=13.873 E(BOND)=617.803 E(ANGL)=388.442 | | E(DIHE)=434.752 E(IMPR)=98.719 E(VDW )=1104.811 E(ELEC)=-15663.534 | | E(HARM)=401.639 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=13.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.736 E(kin)=86.980 temperature=6.540 | | Etotal =83.845 grad(E)=1.511 E(BOND)=68.673 E(ANGL)=40.123 | | E(DIHE)=1.612 E(IMPR)=2.722 E(VDW )=32.232 E(ELEC)=40.280 | | E(HARM)=11.695 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=1.719 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11333.733 E(kin)=1275.456 temperature=95.897 | | Etotal =-12609.189 grad(E)=13.734 E(BOND)=616.704 E(ANGL)=383.530 | | E(DIHE)=436.301 E(IMPR)=97.619 E(VDW )=1094.270 E(ELEC)=-15646.397 | | E(HARM)=394.445 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=13.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=290.493 E(kin)=153.334 temperature=11.529 | | Etotal =221.593 grad(E)=2.072 E(BOND)=77.920 E(ANGL)=56.663 | | E(DIHE)=1.966 E(IMPR)=5.250 E(VDW )=35.288 E(ELEC)=92.652 | | E(HARM)=100.747 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=1.655 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 396588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11320.269 E(kin)=1282.350 temperature=96.415 | | Etotal =-12602.619 grad(E)=14.384 E(BOND)=604.167 E(ANGL)=399.424 | | E(DIHE)=439.127 E(IMPR)=99.775 E(VDW )=1120.469 E(ELEC)=-15688.061 | | E(HARM)=406.439 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=15.206 | | 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)=-11298.062 E(kin)=1339.013 temperature=100.676 | | Etotal =-12637.075 grad(E)=13.844 E(BOND)=603.080 E(ANGL)=386.993 | | E(DIHE)=438.320 E(IMPR)=97.355 E(VDW )=1094.473 E(ELEC)=-15686.566 | | E(HARM)=414.370 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=13.483 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.624 E(kin)=61.445 temperature=4.620 | | Etotal =58.289 grad(E)=0.921 E(BOND)=58.526 E(ANGL)=25.121 | | E(DIHE)=1.705 E(IMPR)=2.314 E(VDW )=16.197 E(ELEC)=37.112 | | E(HARM)=5.790 E(CDIH)=0.694 E(NCS )=0.000 E(NOE )=1.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11324.815 E(kin)=1291.345 temperature=97.092 | | Etotal =-12616.161 grad(E)=13.762 E(BOND)=613.298 E(ANGL)=384.396 | | E(DIHE)=436.806 E(IMPR)=97.553 E(VDW )=1094.321 E(ELEC)=-15656.439 | | E(HARM)=399.426 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=13.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=252.154 E(kin)=139.049 temperature=10.455 | | Etotal =194.481 grad(E)=1.853 E(BOND)=73.789 E(ANGL)=50.676 | | E(DIHE)=2.095 E(IMPR)=4.693 E(VDW )=31.615 E(ELEC)=84.174 | | E(HARM)=87.723 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=1.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -24.00096 14.49747 10.82828 velocity [A/ps] : -0.02582 0.01734 0.02944 ang. mom. [amu A/ps] : 105006.71791 143154.28262 -20260.37433 kin. ener. [Kcal/mol] : 0.48901 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: 4462 atoms have been selected out of 4462 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4462 atoms have been selected out of 4462 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1672 atoms have been selected out of 4462 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -24.00096 14.49747 10.82828 velocity [A/ps] : -0.00444 0.05630 -0.01064 ang. mom. [amu A/ps] : 15331.69535-201017.35638 162063.41300 kin. ener. [Kcal/mol] : 0.88041 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -24.00096 14.49747 10.82828 velocity [A/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)=-10317.672 E(kin)=2691.386 temperature=202.356 | | Etotal =-13009.058 grad(E)=14.084 E(BOND)=604.167 E(ANGL)=399.424 | | E(DIHE)=439.127 E(IMPR)=99.775 E(VDW )=1120.469 E(ELEC)=-15688.061 | | E(HARM)=0.000 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=15.206 | | 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 396952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8527.822 E(kin)=2450.922 temperature=184.276 | | Etotal =-10978.744 grad(E)=23.168 E(BOND)=1209.106 E(ANGL)=702.725 | | E(DIHE)=434.499 E(IMPR)=110.617 E(VDW )=1051.011 E(ELEC)=-15347.751 | | E(HARM)=840.227 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=18.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9255.902 E(kin)=2365.180 temperature=177.829 | | Etotal =-11621.082 grad(E)=20.463 E(BOND)=976.599 E(ANGL)=608.754 | | E(DIHE)=436.519 E(IMPR)=100.892 E(VDW )=1129.247 E(ELEC)=-15549.389 | | E(HARM)=658.653 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=16.181 | | 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)=586.790 E(kin)=165.534 temperature=12.446 | | Etotal =505.757 grad(E)=1.799 E(BOND)=112.601 E(ANGL)=74.355 | | E(DIHE)=1.363 E(IMPR)=4.861 E(VDW )=51.342 E(ELEC)=147.691 | | E(HARM)=288.453 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=1.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8655.598 E(kin)=2682.593 temperature=201.695 | | Etotal =-11338.191 grad(E)=22.448 E(BOND)=1062.004 E(ANGL)=716.819 | | E(DIHE)=432.706 E(IMPR)=108.665 E(VDW )=1220.824 E(ELEC)=-15618.856 | | E(HARM)=720.711 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=17.280 | | 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)=-8571.132 E(kin)=2688.366 temperature=202.129 | | Etotal =-11259.498 grad(E)=21.924 E(BOND)=1066.452 E(ANGL)=677.506 | | E(DIHE)=435.096 E(IMPR)=108.296 E(VDW )=1130.660 E(ELEC)=-15452.182 | | E(HARM)=757.837 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=15.297 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.645 E(kin)=105.886 temperature=7.961 | | Etotal =112.100 grad(E)=1.112 E(BOND)=90.938 E(ANGL)=49.451 | | E(DIHE)=2.139 E(IMPR)=2.646 E(VDW )=49.904 E(ELEC)=83.871 | | E(HARM)=24.710 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=2.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8913.517 E(kin)=2526.773 temperature=189.979 | | Etotal =-11440.290 grad(E)=21.193 E(BOND)=1021.526 E(ANGL)=643.130 | | E(DIHE)=435.808 E(IMPR)=104.594 E(VDW )=1129.954 E(ELEC)=-15500.785 | | E(HARM)=708.245 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=15.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=538.916 E(kin)=213.117 temperature=16.024 | | Etotal =408.490 grad(E)=1.665 E(BOND)=111.771 E(ANGL)=71.894 | | E(DIHE)=1.929 E(IMPR)=5.387 E(VDW )=50.633 E(ELEC)=129.560 | | E(HARM)=210.635 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=2.070 | | 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 397082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8609.011 E(kin)=2644.072 temperature=198.798 | | Etotal =-11253.083 grad(E)=21.933 E(BOND)=1069.623 E(ANGL)=635.371 | | E(DIHE)=438.775 E(IMPR)=99.622 E(VDW )=1083.105 E(ELEC)=-15379.313 | | E(HARM)=777.813 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=20.582 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8649.110 E(kin)=2651.335 temperature=199.344 | | Etotal =-11300.445 grad(E)=21.736 E(BOND)=1049.433 E(ANGL)=647.881 | | E(DIHE)=434.565 E(IMPR)=101.365 E(VDW )=1134.773 E(ELEC)=-15424.152 | | E(HARM)=735.751 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=18.627 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.108 E(kin)=88.746 temperature=6.672 | | Etotal =88.109 grad(E)=0.948 E(BOND)=88.364 E(ANGL)=38.005 | | E(DIHE)=3.316 E(IMPR)=4.399 E(VDW )=50.257 E(ELEC)=71.334 | | E(HARM)=27.392 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=2.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8825.381 E(kin)=2568.294 temperature=193.101 | | Etotal =-11393.675 grad(E)=21.374 E(BOND)=1030.828 E(ANGL)=644.714 | | E(DIHE)=435.393 E(IMPR)=103.518 E(VDW )=1131.560 E(ELEC)=-15475.241 | | E(HARM)=717.414 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=16.702 | | 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 150 steps ----------------------- | E(kin)+E(total)=457.483 E(kin)=190.664 temperature=14.335 | | Etotal =343.768 grad(E)=1.487 E(BOND)=105.377 E(ANGL)=62.708 | | E(DIHE)=2.548 E(IMPR)=5.302 E(VDW )=50.559 E(ELEC)=119.129 | | E(HARM)=173.195 E(CDIH)=0.736 E(NCS )=0.000 E(NOE )=2.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8720.212 E(kin)=2737.044 temperature=205.789 | | Etotal =-11457.256 grad(E)=20.723 E(BOND)=960.118 E(ANGL)=625.199 | | E(DIHE)=443.685 E(IMPR)=99.427 E(VDW )=1142.215 E(ELEC)=-15437.481 | | E(HARM)=694.262 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=14.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8659.070 E(kin)=2680.747 temperature=201.556 | | Etotal =-11339.816 grad(E)=21.680 E(BOND)=1041.417 E(ANGL)=652.354 | | E(DIHE)=440.536 E(IMPR)=101.858 E(VDW )=1130.961 E(ELEC)=-15473.256 | | E(HARM)=748.210 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=16.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.068 E(kin)=69.429 temperature=5.220 | | Etotal =75.132 grad(E)=0.662 E(BOND)=79.306 E(ANGL)=28.311 | | E(DIHE)=2.011 E(IMPR)=0.937 E(VDW )=25.614 E(ELEC)=66.685 | | E(HARM)=25.119 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=2.650 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8783.803 E(kin)=2596.407 temperature=195.215 | | Etotal =-11380.210 grad(E)=21.451 E(BOND)=1033.475 E(ANGL)=646.624 | | E(DIHE)=436.679 E(IMPR)=103.103 E(VDW )=1131.410 E(ELEC)=-15474.745 | | E(HARM)=725.113 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=16.588 | | 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)=403.065 E(kin)=175.615 temperature=13.204 | | Etotal =300.977 grad(E)=1.336 E(BOND)=99.607 E(ANGL)=56.219 | | E(DIHE)=3.292 E(IMPR)=4.671 E(VDW )=45.621 E(ELEC)=108.426 | | E(HARM)=151.105 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=2.684 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99997 14.49966 10.82776 velocity [A/ps] : 0.01833 0.00731 -0.01352 ang. mom. [amu A/ps] : -89455.76966 3227.65842 -10860.21479 kin. ener. [Kcal/mol] : 0.15262 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: 4462 atoms have been selected out of 4462 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4462 atoms have been selected out of 4462 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1672 atoms have been selected out of 4462 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99997 14.49966 10.82776 velocity [A/ps] : 0.00204 -0.02600 0.02780 ang. mom. [amu A/ps] : 77872.14967 71916.00415-142951.54498 kin. ener. [Kcal/mol] : 0.38747 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99997 14.49966 10.82776 velocity [A/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)=-8042.063 E(kin)=4109.456 temperature=308.975 | | Etotal =-12151.518 grad(E)=20.361 E(BOND)=960.118 E(ANGL)=625.199 | | E(DIHE)=443.685 E(IMPR)=99.427 E(VDW )=1142.215 E(ELEC)=-15437.481 | | E(HARM)=0.000 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=14.537 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 396965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5877.281 E(kin)=3815.050 temperature=286.840 | | Etotal =-9692.331 grad(E)=28.774 E(BOND)=1613.149 E(ANGL)=952.344 | | E(DIHE)=449.331 E(IMPR)=111.324 E(VDW )=1011.589 E(ELEC)=-14985.014 | | E(HARM)=1132.904 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=19.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6804.891 E(kin)=3633.391 temperature=273.182 | | Etotal =-10438.282 grad(E)=26.395 E(BOND)=1395.122 E(ANGL)=857.388 | | E(DIHE)=443.480 E(IMPR)=105.233 E(VDW )=1115.584 E(ELEC)=-15256.486 | | E(HARM)=880.656 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=18.557 | | 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)=725.997 E(kin)=190.345 temperature=14.311 | | Etotal =649.798 grad(E)=1.789 E(BOND)=130.638 E(ANGL)=94.079 | | E(DIHE)=3.844 E(IMPR)=3.992 E(VDW )=70.136 E(ELEC)=185.394 | | E(HARM)=382.780 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=3.006 | | 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 397702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5887.270 E(kin)=3992.791 temperature=300.204 | | Etotal =-9880.061 grad(E)=29.047 E(BOND)=1588.527 E(ANGL)=977.539 | | E(DIHE)=439.297 E(IMPR)=116.417 E(VDW )=1221.388 E(ELEC)=-15264.533 | | E(HARM)=1020.596 E(CDIH)=7.354 E(NCS )=0.000 E(NOE )=13.354 | | 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)=-5840.767 E(kin)=3997.980 temperature=300.594 | | Etotal =-9838.747 grad(E)=28.105 E(BOND)=1531.838 E(ANGL)=940.055 | | E(DIHE)=442.823 E(IMPR)=116.211 E(VDW )=1104.729 E(ELEC)=-15061.647 | | E(HARM)=1066.179 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=18.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.259 E(kin)=112.740 temperature=8.476 | | Etotal =114.532 grad(E)=1.154 E(BOND)=101.623 E(ANGL)=64.341 | | E(DIHE)=2.107 E(IMPR)=3.958 E(VDW )=69.946 E(ELEC)=102.189 | | E(HARM)=21.082 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=3.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6322.829 E(kin)=3815.685 temperature=286.888 | | Etotal =-10138.514 grad(E)=27.250 E(BOND)=1463.480 E(ANGL)=898.721 | | E(DIHE)=443.152 E(IMPR)=110.722 E(VDW )=1110.157 E(ELEC)=-15159.066 | | E(HARM)=973.417 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=18.402 | | 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 100 steps ----------------------- | E(kin)+E(total)=704.499 E(kin)=240.212 temperature=18.061 | | Etotal =554.561 grad(E)=1.731 E(BOND)=135.534 E(ANGL)=90.575 | | E(DIHE)=3.117 E(IMPR)=6.777 E(VDW )=70.251 E(ELEC)=178.598 | | E(HARM)=286.508 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=3.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5956.965 E(kin)=4013.437 temperature=301.756 | | Etotal =-9970.402 grad(E)=27.580 E(BOND)=1495.299 E(ANGL)=903.396 | | E(DIHE)=442.329 E(IMPR)=112.491 E(VDW )=1100.773 E(ELEC)=-15092.192 | | E(HARM)=1050.396 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=13.846 | | 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)=-5960.469 E(kin)=4000.463 temperature=300.781 | | Etotal =-9960.932 grad(E)=27.852 E(BOND)=1511.624 E(ANGL)=938.834 | | E(DIHE)=442.746 E(IMPR)=110.159 E(VDW )=1157.268 E(ELEC)=-15159.321 | | E(HARM)=1017.114 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=17.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.609 E(kin)=82.764 temperature=6.223 | | Etotal =80.429 grad(E)=0.765 E(BOND)=96.465 E(ANGL)=49.165 | | E(DIHE)=2.088 E(IMPR)=1.703 E(VDW )=35.523 E(ELEC)=64.538 | | E(HARM)=27.791 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=3.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6202.042 E(kin)=3877.278 temperature=291.519 | | Etotal =-10079.320 grad(E)=27.451 E(BOND)=1479.528 E(ANGL)=912.092 | | E(DIHE)=443.016 E(IMPR)=110.534 E(VDW )=1125.860 E(ELEC)=-15159.151 | | E(HARM)=987.983 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=18.033 | | 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 150 steps ----------------------- | E(kin)+E(total)=600.292 E(kin)=219.860 temperature=16.531 | | Etotal =462.806 grad(E)=1.508 E(BOND)=125.950 E(ANGL)=81.440 | | E(DIHE)=2.823 E(IMPR)=5.626 E(VDW )=64.838 E(ELEC)=150.510 | | E(HARM)=235.386 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=3.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5997.849 E(kin)=4074.352 temperature=306.336 | | Etotal =-10072.200 grad(E)=26.872 E(BOND)=1376.230 E(ANGL)=885.689 | | E(DIHE)=446.302 E(IMPR)=108.392 E(VDW )=1160.386 E(ELEC)=-15067.019 | | E(HARM)=994.098 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=22.408 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5978.885 E(kin)=3998.381 temperature=300.624 | | Etotal =-9977.265 grad(E)=27.795 E(BOND)=1498.953 E(ANGL)=930.925 | | E(DIHE)=445.412 E(IMPR)=110.991 E(VDW )=1120.095 E(ELEC)=-15142.675 | | E(HARM)=1036.491 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=19.653 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.779 E(kin)=66.356 temperature=4.989 | | Etotal =64.572 grad(E)=0.621 E(BOND)=90.773 E(ANGL)=36.317 | | E(DIHE)=1.713 E(IMPR)=2.369 E(VDW )=27.952 E(ELEC)=72.139 | | E(HARM)=24.982 E(CDIH)=1.323 E(NCS )=0.000 E(NOE )=2.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6146.253 E(kin)=3907.554 temperature=293.795 | | Etotal =-10053.807 grad(E)=27.537 E(BOND)=1484.384 E(ANGL)=916.800 | | E(DIHE)=443.615 E(IMPR)=110.648 E(VDW )=1124.419 E(ELEC)=-15155.032 | | E(HARM)=1000.110 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=18.438 | | 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 200 steps ----------------------- | E(kin)+E(total)=528.805 E(kin)=200.261 temperature=15.057 | | Etotal =404.521 grad(E)=1.351 E(BOND)=118.441 E(ANGL)=73.284 | | E(DIHE)=2.790 E(IMPR)=5.018 E(VDW )=57.918 E(ELEC)=135.432 | | E(HARM)=205.310 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=3.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99909 14.50079 10.82814 velocity [A/ps] : -0.00317 0.01575 0.00892 ang. mom. [amu A/ps] : -18376.00614 102143.88323-108329.47081 kin. ener. [Kcal/mol] : 0.09007 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: 4462 atoms have been selected out of 4462 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4462 atoms have been selected out of 4462 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1672 atoms have been selected out of 4462 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99909 14.50079 10.82814 velocity [A/ps] : -0.02523 0.02739 0.00347 ang. mom. [amu A/ps] : -85822.90460 103523.66222-241961.97701 kin. ener. [Kcal/mol] : 0.37296 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99909 14.50079 10.82814 velocity [A/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)=-5817.283 E(kin)=5249.016 temperature=394.655 | | Etotal =-11066.299 grad(E)=26.410 E(BOND)=1376.230 E(ANGL)=885.689 | | E(DIHE)=446.302 E(IMPR)=108.392 E(VDW )=1160.386 E(ELEC)=-15067.019 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=22.408 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 397306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3039.028 E(kin)=5192.085 temperature=390.374 | | Etotal =-8231.113 grad(E)=33.043 E(BOND)=1973.056 E(ANGL)=1213.849 | | E(DIHE)=436.131 E(IMPR)=121.019 E(VDW )=972.364 E(ELEC)=-14473.398 | | E(HARM)=1502.380 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=20.397 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4264.552 E(kin)=4865.103 temperature=365.790 | | Etotal =-9129.655 grad(E)=31.117 E(BOND)=1783.531 E(ANGL)=1110.455 | | E(DIHE)=439.675 E(IMPR)=111.860 E(VDW )=1096.845 E(ELEC)=-14843.594 | | E(HARM)=1148.007 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=20.198 | | 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)=921.990 E(kin)=207.350 temperature=15.590 | | Etotal =836.774 grad(E)=1.736 E(BOND)=146.387 E(ANGL)=95.746 | | E(DIHE)=3.472 E(IMPR)=4.469 E(VDW )=104.185 E(ELEC)=262.402 | | E(HARM)=516.298 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=3.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3196.138 E(kin)=5311.955 temperature=399.387 | | Etotal =-8508.093 grad(E)=33.943 E(BOND)=2059.567 E(ANGL)=1252.136 | | E(DIHE)=428.018 E(IMPR)=114.066 E(VDW )=1168.529 E(ELEC)=-14879.055 | | E(HARM)=1325.587 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=18.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3075.815 E(kin)=5351.010 temperature=402.323 | | Etotal =-8426.825 grad(E)=33.067 E(BOND)=1969.215 E(ANGL)=1224.446 | | E(DIHE)=431.308 E(IMPR)=113.088 E(VDW )=1089.084 E(ELEC)=-14629.644 | | E(HARM)=1348.827 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=22.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.073 E(kin)=86.101 temperature=6.474 | | Etotal =115.397 grad(E)=0.783 E(BOND)=102.392 E(ANGL)=65.448 | | E(DIHE)=4.423 E(IMPR)=3.219 E(VDW )=62.983 E(ELEC)=122.986 | | E(HARM)=36.805 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=1.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3670.184 E(kin)=5108.056 temperature=384.057 | | Etotal =-8778.240 grad(E)=32.092 E(BOND)=1876.373 E(ANGL)=1167.450 | | E(DIHE)=435.491 E(IMPR)=112.474 E(VDW )=1092.965 E(ELEC)=-14736.619 | | E(HARM)=1248.417 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=21.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=883.453 E(kin)=290.224 temperature=21.821 | | Etotal =692.998 grad(E)=1.662 E(BOND)=156.768 E(ANGL)=99.869 | | E(DIHE)=5.771 E(IMPR)=3.942 E(VDW )=86.173 E(ELEC)=231.158 | | E(HARM)=379.528 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=2.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 398050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3300.503 E(kin)=5246.117 temperature=394.437 | | Etotal =-8546.620 grad(E)=32.829 E(BOND)=1898.451 E(ANGL)=1226.275 | | E(DIHE)=443.371 E(IMPR)=108.292 E(VDW )=1071.792 E(ELEC)=-14671.688 | | E(HARM)=1345.983 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=26.411 | | 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)=-3314.528 E(kin)=5333.894 temperature=401.037 | | Etotal =-8648.422 grad(E)=32.633 E(BOND)=1921.274 E(ANGL)=1214.438 | | E(DIHE)=435.970 E(IMPR)=115.653 E(VDW )=1131.657 E(ELEC)=-14822.088 | | E(HARM)=1328.854 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=22.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.778 E(kin)=88.349 temperature=6.643 | | Etotal =85.065 grad(E)=0.871 E(BOND)=86.890 E(ANGL)=53.701 | | E(DIHE)=4.646 E(IMPR)=6.286 E(VDW )=50.445 E(ELEC)=83.510 | | E(HARM)=15.852 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=3.306 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3551.632 E(kin)=5183.336 temperature=389.717 | | Etotal =-8734.967 grad(E)=32.272 E(BOND)=1891.340 E(ANGL)=1183.113 | | E(DIHE)=435.651 E(IMPR)=113.534 E(VDW )=1105.862 E(ELEC)=-14765.109 | | E(HARM)=1275.230 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=21.748 | | 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 150 steps ----------------------- | E(kin)+E(total)=740.920 E(kin)=264.743 temperature=19.905 | | Etotal =571.245 grad(E)=1.470 E(BOND)=139.100 E(ANGL)=90.006 | | E(DIHE)=5.427 E(IMPR)=5.077 E(VDW )=78.304 E(ELEC)=198.924 | | E(HARM)=312.329 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=3.080 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 397077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3308.188 E(kin)=5447.410 temperature=409.571 | | Etotal =-8755.599 grad(E)=31.691 E(BOND)=1826.467 E(ANGL)=1127.480 | | E(DIHE)=446.318 E(IMPR)=119.517 E(VDW )=1098.233 E(ELEC)=-14719.259 | | E(HARM)=1312.140 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=29.857 | | 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)=-3278.685 E(kin)=5325.819 temperature=400.429 | | Etotal =-8604.504 grad(E)=32.692 E(BOND)=1909.694 E(ANGL)=1200.535 | | E(DIHE)=448.069 E(IMPR)=112.128 E(VDW )=1093.773 E(ELEC)=-14738.153 | | E(HARM)=1338.314 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=28.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.288 E(kin)=58.037 temperature=4.364 | | Etotal =61.926 grad(E)=0.596 E(BOND)=103.969 E(ANGL)=48.780 | | E(DIHE)=4.428 E(IMPR)=6.204 E(VDW )=15.466 E(ELEC)=83.410 | | E(HARM)=13.411 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=2.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3483.395 E(kin)=5218.957 temperature=392.395 | | Etotal =-8702.351 grad(E)=32.377 E(BOND)=1895.929 E(ANGL)=1187.468 | | E(DIHE)=438.756 E(IMPR)=113.182 E(VDW )=1102.840 E(ELEC)=-14758.370 | | E(HARM)=1291.001 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=23.323 | | 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 200 steps ----------------------- | E(kin)+E(total)=652.507 E(kin)=239.198 temperature=17.984 | | Etotal =498.890 grad(E)=1.320 E(BOND)=131.443 E(ANGL)=82.022 | | E(DIHE)=7.477 E(IMPR)=5.415 E(VDW )=68.453 E(ELEC)=177.633 | | E(HARM)=271.943 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=4.032 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99541 14.50422 10.81578 velocity [A/ps] : 0.04222 -0.00436 0.00451 ang. mom. [amu A/ps] : 21617.60958 -28879.10359 -74061.75437 kin. ener. [Kcal/mol] : 0.48585 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: 4462 atoms have been selected out of 4462 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4462 atoms have been selected out of 4462 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1672 atoms have been selected out of 4462 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99541 14.50422 10.81578 velocity [A/ps] : 0.01791 0.01421 0.00594 ang. mom. [amu A/ps] : -19540.60716 -93908.51277 246353.51743 kin. ener. [Kcal/mol] : 0.14878 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99541 14.50422 10.81578 velocity [A/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)=-3446.299 E(kin)=6621.439 temperature=497.842 | | Etotal =-10067.738 grad(E)=31.188 E(BOND)=1826.467 E(ANGL)=1127.480 | | E(DIHE)=446.318 E(IMPR)=119.517 E(VDW )=1098.233 E(ELEC)=-14719.259 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=29.857 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 397505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-354.042 E(kin)=6381.954 temperature=479.836 | | Etotal =-6735.996 grad(E)=38.192 E(BOND)=2551.164 E(ANGL)=1529.619 | | E(DIHE)=448.824 E(IMPR)=129.658 E(VDW )=917.967 E(ELEC)=-14210.550 | | E(HARM)=1862.694 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=31.389 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1737.077 E(kin)=6140.094 temperature=461.652 | | Etotal =-7877.172 grad(E)=35.739 E(BOND)=2234.294 E(ANGL)=1396.620 | | E(DIHE)=447.746 E(IMPR)=116.517 E(VDW )=1057.631 E(ELEC)=-14525.400 | | E(HARM)=1366.161 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=25.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1033.816 E(kin)=227.936 temperature=17.138 | | Etotal =951.214 grad(E)=1.684 E(BOND)=172.863 E(ANGL)=113.000 | | E(DIHE)=1.767 E(IMPR)=10.906 E(VDW )=108.269 E(ELEC)=222.498 | | E(HARM)=625.147 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=5.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 398214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-409.597 E(kin)=6580.068 temperature=494.732 | | Etotal =-6989.666 grad(E)=38.174 E(BOND)=2557.790 E(ANGL)=1538.196 | | E(DIHE)=439.720 E(IMPR)=120.447 E(VDW )=1136.940 E(ELEC)=-14408.792 | | E(HARM)=1600.595 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=19.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-349.615 E(kin)=6664.266 temperature=501.062 | | Etotal =-7013.881 grad(E)=37.667 E(BOND)=2449.613 E(ANGL)=1541.043 | | E(DIHE)=446.300 E(IMPR)=125.441 E(VDW )=1009.131 E(ELEC)=-14229.955 | | E(HARM)=1617.783 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=22.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.149 E(kin)=96.901 temperature=7.286 | | Etotal =112.304 grad(E)=0.677 E(BOND)=99.092 E(ANGL)=58.674 | | E(DIHE)=3.426 E(IMPR)=5.947 E(VDW )=76.774 E(ELEC)=90.463 | | E(HARM)=91.576 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=4.865 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1043.346 E(kin)=6402.180 temperature=481.357 | | Etotal =-7445.526 grad(E)=36.703 E(BOND)=2341.954 E(ANGL)=1468.832 | | E(DIHE)=447.023 E(IMPR)=120.979 E(VDW )=1033.381 E(ELEC)=-14377.678 | | E(HARM)=1491.972 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=24.370 | | 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 100 steps ----------------------- | E(kin)+E(total)=1008.784 E(kin)=315.216 temperature=23.700 | | Etotal =803.136 grad(E)=1.605 E(BOND)=177.316 E(ANGL)=115.413 | | E(DIHE)=2.820 E(IMPR)=9.852 E(VDW )=96.934 E(ELEC)=225.092 | | E(HARM)=464.140 E(CDIH)=2.001 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 | ------------------------------------------------------------------------------- NBONDS: found 398711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-474.921 E(kin)=6682.506 temperature=502.434 | | Etotal =-7157.427 grad(E)=37.299 E(BOND)=2297.416 E(ANGL)=1558.262 | | E(DIHE)=445.686 E(IMPR)=124.381 E(VDW )=1136.732 E(ELEC)=-14328.341 | | E(HARM)=1570.919 E(CDIH)=8.029 E(NCS )=0.000 E(NOE )=29.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-435.326 E(kin)=6662.771 temperature=500.950 | | Etotal =-7098.097 grad(E)=37.499 E(BOND)=2423.422 E(ANGL)=1520.866 | | E(DIHE)=438.625 E(IMPR)=123.267 E(VDW )=1095.258 E(ELEC)=-14302.394 | | E(HARM)=1574.093 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=23.767 | | 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)=21.532 E(kin)=63.035 temperature=4.739 | | Etotal =65.462 grad(E)=0.510 E(BOND)=102.401 E(ANGL)=55.578 | | E(DIHE)=2.521 E(IMPR)=3.142 E(VDW )=40.382 E(ELEC)=80.680 | | E(HARM)=16.798 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=3.551 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-840.673 E(kin)=6489.044 temperature=487.888 | | Etotal =-7329.717 grad(E)=36.968 E(BOND)=2369.110 E(ANGL)=1486.176 | | E(DIHE)=444.223 E(IMPR)=121.742 E(VDW )=1054.007 E(ELEC)=-14352.583 | | E(HARM)=1519.346 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=24.169 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=872.202 E(kin)=287.499 temperature=21.616 | | Etotal =676.957 grad(E)=1.395 E(BOND)=161.031 E(ANGL)=102.526 | | E(DIHE)=4.805 E(IMPR)=8.316 E(VDW )=87.514 E(ELEC)=192.891 | | E(HARM)=381.064 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=4.760 | | 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 397758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-534.023 E(kin)=6702.643 temperature=503.948 | | Etotal =-7236.666 grad(E)=37.066 E(BOND)=2366.852 E(ANGL)=1513.332 | | E(DIHE)=443.952 E(IMPR)=123.494 E(VDW )=1037.397 E(ELEC)=-14264.542 | | E(HARM)=1514.347 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=26.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-500.648 E(kin)=6660.037 temperature=500.745 | | Etotal =-7160.684 grad(E)=37.462 E(BOND)=2414.329 E(ANGL)=1524.257 | | E(DIHE)=447.969 E(IMPR)=121.577 E(VDW )=1025.002 E(ELEC)=-14300.766 | | E(HARM)=1575.558 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=26.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.932 E(kin)=55.307 temperature=4.158 | | Etotal =57.115 grad(E)=0.415 E(BOND)=89.269 E(ANGL)=41.139 | | E(DIHE)=2.046 E(IMPR)=3.460 E(VDW )=53.183 E(ELEC)=83.214 | | E(HARM)=33.177 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=3.902 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-755.667 E(kin)=6531.792 temperature=491.102 | | Etotal =-7287.459 grad(E)=37.092 E(BOND)=2380.414 E(ANGL)=1495.697 | | E(DIHE)=445.160 E(IMPR)=121.700 E(VDW )=1046.756 E(ELEC)=-14339.629 | | E(HARM)=1533.399 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=24.800 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=769.624 E(kin)=261.226 temperature=19.641 | | Etotal =591.503 grad(E)=1.244 E(BOND)=147.729 E(ANGL)=92.621 | | E(DIHE)=4.582 E(IMPR)=7.407 E(VDW )=81.295 E(ELEC)=173.608 | | E(HARM)=331.323 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=4.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : -0.00972 0.01052 -0.03262 ang. mom. [amu A/ps] :-150595.25483 -65673.27546-352894.73009 kin. ener. [Kcal/mol] : 0.33833 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: 4462 atoms have been selected out of 4462 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4462 atoms have been selected out of 4462 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4462 SELRPN: 0 atoms have been selected out of 4462 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : -0.01657 -0.06143 -0.00641 ang. mom. [amu A/ps] :-227464.08892 186587.51295-596188.02316 kin. ener. [Kcal/mol] : 1.09016 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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 9235 exclusions, 2702 interactions(1-4) and 6533 GB exclusions NBONDS: found 397884 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)=-1225.986 E(kin)=6637.123 temperature=499.022 | | Etotal =-7863.109 grad(E)=36.623 E(BOND)=2366.852 E(ANGL)=1513.332 | | E(DIHE)=1331.856 E(IMPR)=123.494 E(VDW )=1037.397 E(ELEC)=-14264.542 | | E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=26.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1132.409 E(kin)=6775.184 temperature=509.402 | | Etotal =-7907.594 grad(E)=35.914 E(BOND)=2140.747 E(ANGL)=1601.381 | | E(DIHE)=1126.333 E(IMPR)=130.755 E(VDW )=924.308 E(ELEC)=-13868.083 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=33.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1146.836 E(kin)=6641.010 temperature=499.314 | | Etotal =-7787.846 grad(E)=36.280 E(BOND)=2241.263 E(ANGL)=1611.914 | | E(DIHE)=1204.991 E(IMPR)=131.496 E(VDW )=1087.598 E(ELEC)=-14103.665 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=33.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.984 E(kin)=111.173 temperature=8.359 | | Etotal =128.125 grad(E)=0.353 E(BOND)=92.814 E(ANGL)=51.084 | | E(DIHE)=62.439 E(IMPR)=5.594 E(VDW )=53.932 E(ELEC)=108.660 | | E(HARM)=0.000 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=6.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 398413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1386.867 E(kin)=6694.244 temperature=503.316 | | Etotal =-8081.110 grad(E)=36.627 E(BOND)=2188.378 E(ANGL)=1636.186 | | E(DIHE)=1042.740 E(IMPR)=133.082 E(VDW )=732.566 E(ELEC)=-13858.221 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=38.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1274.230 E(kin)=6682.453 temperature=502.430 | | Etotal =-7956.683 grad(E)=36.056 E(BOND)=2197.393 E(ANGL)=1625.260 | | E(DIHE)=1077.543 E(IMPR)=128.628 E(VDW )=758.787 E(ELEC)=-13796.287 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=45.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.443 E(kin)=80.621 temperature=6.062 | | Etotal =92.883 grad(E)=0.340 E(BOND)=78.418 E(ANGL)=31.940 | | E(DIHE)=21.339 E(IMPR)=5.276 E(VDW )=50.277 E(ELEC)=54.218 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=7.414 | | 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)=-1210.533 E(kin)=6661.732 temperature=500.872 | | Etotal =-7872.265 grad(E)=36.168 E(BOND)=2219.328 E(ANGL)=1618.587 | | E(DIHE)=1141.267 E(IMPR)=130.062 E(VDW )=923.192 E(ELEC)=-13949.976 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=39.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=97.125 E(kin)=99.293 temperature=7.465 | | Etotal =140.171 grad(E)=0.364 E(BOND)=88.674 E(ANGL)=43.121 | | E(DIHE)=78.979 E(IMPR)=5.623 E(VDW )=172.474 E(ELEC)=176.050 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=9.173 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 400748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1500.668 E(kin)=6752.314 temperature=507.682 | | Etotal =-8252.981 grad(E)=35.964 E(BOND)=2036.316 E(ANGL)=1636.324 | | E(DIHE)=1057.524 E(IMPR)=125.703 E(VDW )=859.872 E(ELEC)=-14018.325 | | E(HARM)=0.000 E(CDIH)=7.158 E(NCS )=0.000 E(NOE )=42.448 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1510.050 E(kin)=6665.189 temperature=501.132 | | Etotal =-8175.239 grad(E)=35.705 E(BOND)=2167.461 E(ANGL)=1638.749 | | E(DIHE)=1048.507 E(IMPR)=132.778 E(VDW )=807.792 E(ELEC)=-14015.715 | | E(HARM)=0.000 E(CDIH)=6.401 E(NCS )=0.000 E(NOE )=38.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.747 E(kin)=87.419 temperature=6.573 | | Etotal =78.720 grad(E)=0.449 E(BOND)=78.004 E(ANGL)=36.429 | | E(DIHE)=9.058 E(IMPR)=5.977 E(VDW )=47.250 E(ELEC)=68.947 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=7.132 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1310.372 E(kin)=6662.884 temperature=500.959 | | Etotal =-7973.256 grad(E)=36.014 E(BOND)=2202.039 E(ANGL)=1625.308 | | E(DIHE)=1110.347 E(IMPR)=130.967 E(VDW )=884.725 E(ELEC)=-13971.889 | | E(HARM)=0.000 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=39.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.788 E(kin)=95.513 temperature=7.181 | | Etotal =188.581 grad(E)=0.451 E(BOND)=88.702 E(ANGL)=42.098 | | E(DIHE)=78.089 E(IMPR)=5.884 E(VDW )=153.412 E(ELEC)=152.340 | | E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=8.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 405063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1690.250 E(kin)=6649.071 temperature=499.920 | | Etotal =-8339.321 grad(E)=35.727 E(BOND)=2142.171 E(ANGL)=1611.572 | | E(DIHE)=1011.481 E(IMPR)=155.421 E(VDW )=833.524 E(ELEC)=-14135.886 | | E(HARM)=0.000 E(CDIH)=10.282 E(NCS )=0.000 E(NOE )=32.115 | | 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)=-1577.178 E(kin)=6670.892 temperature=501.561 | | Etotal =-8248.070 grad(E)=35.652 E(BOND)=2157.095 E(ANGL)=1632.675 | | E(DIHE)=1025.862 E(IMPR)=139.766 E(VDW )=850.598 E(ELEC)=-14099.359 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=40.468 | | 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)=42.162 E(kin)=64.818 temperature=4.873 | | Etotal =83.420 grad(E)=0.368 E(BOND)=69.196 E(ANGL)=36.526 | | E(DIHE)=17.785 E(IMPR)=8.004 E(VDW )=21.246 E(ELEC)=48.238 | | E(HARM)=0.000 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=5.588 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1377.074 E(kin)=6664.886 temperature=501.109 | | Etotal =-8041.960 grad(E)=35.923 E(BOND)=2190.803 E(ANGL)=1627.150 | | E(DIHE)=1089.226 E(IMPR)=133.167 E(VDW )=876.194 E(ELEC)=-14003.757 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=39.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.485 E(kin)=88.907 temperature=6.685 | | Etotal =206.331 grad(E)=0.459 E(BOND)=86.469 E(ANGL)=40.902 | | E(DIHE)=77.400 E(IMPR)=7.517 E(VDW )=134.099 E(ELEC)=145.031 | | E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=7.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 408725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 409730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1756.568 E(kin)=6649.694 temperature=499.967 | | Etotal =-8406.262 grad(E)=35.329 E(BOND)=2144.787 E(ANGL)=1655.865 | | E(DIHE)=1017.834 E(IMPR)=152.549 E(VDW )=861.951 E(ELEC)=-14294.790 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=52.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1694.207 E(kin)=6657.449 temperature=500.550 | | Etotal =-8351.656 grad(E)=35.539 E(BOND)=2144.408 E(ANGL)=1640.419 | | E(DIHE)=1025.013 E(IMPR)=147.900 E(VDW )=844.397 E(ELEC)=-14200.663 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=41.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.466 E(kin)=58.524 temperature=4.400 | | Etotal =66.465 grad(E)=0.339 E(BOND)=53.772 E(ANGL)=30.673 | | E(DIHE)=9.295 E(IMPR)=5.276 E(VDW )=15.019 E(ELEC)=48.571 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=9.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1440.500 E(kin)=6663.399 temperature=500.997 | | Etotal =-8103.899 grad(E)=35.846 E(BOND)=2181.524 E(ANGL)=1629.804 | | E(DIHE)=1076.383 E(IMPR)=136.114 E(VDW )=869.834 E(ELEC)=-14043.138 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=40.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=207.902 E(kin)=83.770 temperature=6.298 | | Etotal =224.248 grad(E)=0.464 E(BOND)=83.091 E(ANGL)=39.430 | | E(DIHE)=73.957 E(IMPR)=9.246 E(VDW )=120.801 E(ELEC)=153.305 | | E(HARM)=0.000 E(CDIH)=2.238 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 413793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 415117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 419149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1874.909 E(kin)=6603.897 temperature=496.524 | | Etotal =-8478.806 grad(E)=35.109 E(BOND)=2176.316 E(ANGL)=1586.655 | | E(DIHE)=1003.255 E(IMPR)=153.957 E(VDW )=917.235 E(ELEC)=-14370.347 | | E(HARM)=0.000 E(CDIH)=0.137 E(NCS )=0.000 E(NOE )=53.986 | | 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)=-1776.644 E(kin)=6662.980 temperature=500.966 | | Etotal =-8439.624 grad(E)=35.379 E(BOND)=2136.844 E(ANGL)=1660.663 | | E(DIHE)=1008.533 E(IMPR)=153.801 E(VDW )=876.879 E(ELEC)=-14334.275 | | E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=52.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.150 E(kin)=55.583 temperature=4.179 | | Etotal =82.508 grad(E)=0.265 E(BOND)=52.336 E(ANGL)=32.543 | | E(DIHE)=7.884 E(IMPR)=5.624 E(VDW )=26.911 E(ELEC)=45.962 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=6.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1496.524 E(kin)=6663.329 temperature=500.992 | | Etotal =-8159.853 grad(E)=35.768 E(BOND)=2174.077 E(ANGL)=1634.947 | | E(DIHE)=1065.075 E(IMPR)=139.061 E(VDW )=871.009 E(ELEC)=-14091.661 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=42.182 | | 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 300 steps ----------------------- | E(kin)+E(total)=228.683 E(kin)=79.767 temperature=5.997 | | Etotal =242.271 grad(E)=0.471 E(BOND)=80.543 E(ANGL)=40.054 | | E(DIHE)=72.165 E(IMPR)=10.953 E(VDW )=110.853 E(ELEC)=178.072 | | E(HARM)=0.000 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=9.269 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 420325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 421418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 422769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1912.482 E(kin)=6596.752 temperature=495.986 | | Etotal =-8509.234 grad(E)=35.092 E(BOND)=2137.225 E(ANGL)=1612.348 | | E(DIHE)=1007.589 E(IMPR)=160.426 E(VDW )=899.509 E(ELEC)=-14373.886 | | E(HARM)=0.000 E(CDIH)=1.584 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1887.188 E(kin)=6654.441 temperature=500.324 | | Etotal =-8541.628 grad(E)=35.241 E(BOND)=2119.870 E(ANGL)=1635.900 | | E(DIHE)=997.813 E(IMPR)=162.410 E(VDW )=915.438 E(ELEC)=-14424.095 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=46.465 | | 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)=36.590 E(kin)=47.992 temperature=3.608 | | Etotal =56.365 grad(E)=0.228 E(BOND)=52.139 E(ANGL)=28.125 | | E(DIHE)=6.308 E(IMPR)=6.248 E(VDW )=29.137 E(ELEC)=34.309 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=10.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1552.333 E(kin)=6662.059 temperature=500.897 | | Etotal =-8214.393 grad(E)=35.693 E(BOND)=2166.333 E(ANGL)=1635.083 | | E(DIHE)=1055.466 E(IMPR)=142.397 E(VDW )=877.356 E(ELEC)=-14139.151 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=42.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=252.397 E(kin)=76.109 temperature=5.722 | | Etotal =261.937 grad(E)=0.481 E(BOND)=79.427 E(ANGL)=38.578 | | E(DIHE)=70.877 E(IMPR)=13.235 E(VDW )=104.383 E(ELEC)=202.188 | | E(HARM)=0.000 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=9.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 425492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 428308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1922.383 E(kin)=6682.534 temperature=502.436 | | Etotal =-8604.917 grad(E)=35.236 E(BOND)=2114.184 E(ANGL)=1530.831 | | E(DIHE)=1020.474 E(IMPR)=170.818 E(VDW )=856.746 E(ELEC)=-14359.449 | | E(HARM)=0.000 E(CDIH)=13.049 E(NCS )=0.000 E(NOE )=48.428 | | 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)=-1917.352 E(kin)=6654.138 temperature=500.301 | | Etotal =-8571.490 grad(E)=35.190 E(BOND)=2108.677 E(ANGL)=1603.093 | | E(DIHE)=1011.842 E(IMPR)=162.368 E(VDW )=843.553 E(ELEC)=-14349.478 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=43.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.469 E(kin)=39.939 temperature=3.003 | | Etotal =40.539 grad(E)=0.168 E(BOND)=49.559 E(ANGL)=29.523 | | E(DIHE)=5.991 E(IMPR)=5.403 E(VDW )=16.542 E(ELEC)=39.787 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=10.947 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1597.961 E(kin)=6661.069 temperature=500.822 | | Etotal =-8259.030 grad(E)=35.630 E(BOND)=2159.126 E(ANGL)=1631.084 | | E(DIHE)=1050.013 E(IMPR)=144.893 E(VDW )=873.130 E(ELEC)=-14165.442 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=42.939 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=265.257 E(kin)=72.627 temperature=5.461 | | Etotal =272.374 grad(E)=0.483 E(BOND)=78.681 E(ANGL)=39.027 | | E(DIHE)=67.884 E(IMPR)=14.161 E(VDW )=98.453 E(ELEC)=202.006 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=9.819 | | 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 430729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 432637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2011.314 E(kin)=6686.040 temperature=502.700 | | Etotal =-8697.354 grad(E)=34.747 E(BOND)=2126.618 E(ANGL)=1567.053 | | E(DIHE)=1015.481 E(IMPR)=153.694 E(VDW )=885.076 E(ELEC)=-14494.213 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=42.988 | | 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)=-1985.562 E(kin)=6660.534 temperature=500.782 | | Etotal =-8646.097 grad(E)=35.111 E(BOND)=2103.567 E(ANGL)=1607.860 | | E(DIHE)=1023.616 E(IMPR)=160.247 E(VDW )=813.412 E(ELEC)=-14411.023 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=50.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.799 E(kin)=56.897 temperature=4.278 | | Etotal =63.861 grad(E)=0.251 E(BOND)=45.710 E(ANGL)=31.348 | | E(DIHE)=6.116 E(IMPR)=6.015 E(VDW )=47.705 E(ELEC)=45.599 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=8.407 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1641.027 E(kin)=6661.010 temperature=500.818 | | Etotal =-8302.037 grad(E)=35.573 E(BOND)=2152.953 E(ANGL)=1628.504 | | E(DIHE)=1047.080 E(IMPR)=146.599 E(VDW )=866.495 E(ELEC)=-14192.729 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=43.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=278.558 E(kin)=71.052 temperature=5.342 | | Etotal =284.947 grad(E)=0.491 E(BOND)=77.717 E(ANGL)=38.940 | | E(DIHE)=64.569 E(IMPR)=14.337 E(VDW )=96.027 E(ELEC)=206.058 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=9.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 436056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 438679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2059.461 E(kin)=6673.380 temperature=501.748 | | Etotal =-8732.842 grad(E)=35.042 E(BOND)=2107.862 E(ANGL)=1562.813 | | E(DIHE)=1022.681 E(IMPR)=157.799 E(VDW )=785.818 E(ELEC)=-14430.478 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=54.871 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2045.573 E(kin)=6656.552 temperature=500.482 | | Etotal =-8702.125 grad(E)=35.025 E(BOND)=2093.309 E(ANGL)=1595.148 | | E(DIHE)=1012.201 E(IMPR)=153.294 E(VDW )=833.396 E(ELEC)=-14435.083 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=40.585 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.274 E(kin)=46.144 temperature=3.469 | | Etotal =51.833 grad(E)=0.284 E(BOND)=41.133 E(ANGL)=33.699 | | E(DIHE)=9.281 E(IMPR)=3.989 E(VDW )=34.577 E(ELEC)=39.205 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=6.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1681.482 E(kin)=6660.564 temperature=500.784 | | Etotal =-8342.046 grad(E)=35.518 E(BOND)=2146.989 E(ANGL)=1625.168 | | E(DIHE)=1043.592 E(IMPR)=147.269 E(VDW )=863.185 E(ELEC)=-14216.964 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=43.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=290.968 E(kin)=68.980 temperature=5.186 | | Etotal =296.227 grad(E)=0.502 E(BOND)=76.976 E(ANGL)=39.729 | | E(DIHE)=62.212 E(IMPR)=13.807 E(VDW )=92.289 E(ELEC)=208.935 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=9.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 440597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2166.142 E(kin)=6643.705 temperature=499.517 | | Etotal =-8809.847 grad(E)=35.026 E(BOND)=2106.028 E(ANGL)=1569.316 | | E(DIHE)=1004.255 E(IMPR)=177.332 E(VDW )=802.906 E(ELEC)=-14519.249 | | E(HARM)=0.000 E(CDIH)=5.810 E(NCS )=0.000 E(NOE )=43.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2102.410 E(kin)=6663.180 temperature=500.981 | | Etotal =-8765.590 grad(E)=34.972 E(BOND)=2088.869 E(ANGL)=1579.380 | | E(DIHE)=1015.564 E(IMPR)=159.165 E(VDW )=760.908 E(ELEC)=-14422.140 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=47.871 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.130 E(kin)=36.716 temperature=2.761 | | Etotal =56.347 grad(E)=0.253 E(BOND)=40.373 E(ANGL)=26.645 | | E(DIHE)=6.389 E(IMPR)=10.387 E(VDW )=35.088 E(ELEC)=74.471 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=6.388 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1719.748 E(kin)=6660.802 temperature=500.802 | | Etotal =-8380.550 grad(E)=35.468 E(BOND)=2141.705 E(ANGL)=1621.006 | | E(DIHE)=1041.044 E(IMPR)=148.350 E(VDW )=853.887 E(ELEC)=-14235.617 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=43.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=302.923 E(kin)=66.699 temperature=5.015 | | Etotal =308.038 grad(E)=0.510 E(BOND)=76.249 E(ANGL)=40.899 | | E(DIHE)=59.893 E(IMPR)=13.957 E(VDW )=93.377 E(ELEC)=208.970 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=9.577 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 446371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2079.182 E(kin)=6613.013 temperature=497.209 | | Etotal =-8692.195 grad(E)=35.348 E(BOND)=2141.272 E(ANGL)=1603.325 | | E(DIHE)=988.733 E(IMPR)=169.955 E(VDW )=791.804 E(ELEC)=-14427.940 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=36.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2155.297 E(kin)=6639.117 temperature=499.172 | | Etotal =-8794.414 grad(E)=34.896 E(BOND)=2075.433 E(ANGL)=1589.202 | | E(DIHE)=988.721 E(IMPR)=169.747 E(VDW )=738.532 E(ELEC)=-14404.583 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=43.135 | | 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)=32.075 E(kin)=33.343 temperature=2.507 | | Etotal =52.001 grad(E)=0.249 E(BOND)=48.419 E(ANGL)=24.797 | | E(DIHE)=4.449 E(IMPR)=5.655 E(VDW )=28.913 E(ELEC)=47.907 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=5.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1756.044 E(kin)=6658.995 temperature=500.666 | | Etotal =-8415.039 grad(E)=35.421 E(BOND)=2136.182 E(ANGL)=1618.355 | | E(DIHE)=1036.684 E(IMPR)=150.133 E(VDW )=844.274 E(ELEC)=-14249.697 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=43.816 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=314.154 E(kin)=64.858 temperature=4.876 | | Etotal =316.685 grad(E)=0.518 E(BOND)=76.553 E(ANGL)=40.766 | | E(DIHE)=59.152 E(IMPR)=14.704 E(VDW )=95.283 E(ELEC)=205.917 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=9.298 | | 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 450331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2156.438 E(kin)=6678.111 temperature=502.103 | | Etotal =-8834.549 grad(E)=34.803 E(BOND)=2103.810 E(ANGL)=1554.002 | | E(DIHE)=985.394 E(IMPR)=161.819 E(VDW )=710.659 E(ELEC)=-14391.620 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=36.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2157.171 E(kin)=6660.110 temperature=500.750 | | Etotal =-8817.281 grad(E)=34.891 E(BOND)=2072.114 E(ANGL)=1571.196 | | E(DIHE)=988.281 E(IMPR)=155.742 E(VDW )=734.176 E(ELEC)=-14381.285 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=37.592 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.197 E(kin)=42.526 temperature=3.197 | | Etotal =38.357 grad(E)=0.210 E(BOND)=45.712 E(ANGL)=25.684 | | E(DIHE)=2.625 E(IMPR)=7.401 E(VDW )=40.417 E(ELEC)=44.892 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=2.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1786.900 E(kin)=6659.081 temperature=500.673 | | Etotal =-8445.980 grad(E)=35.380 E(BOND)=2131.254 E(ANGL)=1614.728 | | E(DIHE)=1032.961 E(IMPR)=150.565 E(VDW )=835.805 E(ELEC)=-14259.819 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=43.337 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=320.292 E(kin)=63.421 temperature=4.768 | | Etotal =322.764 grad(E)=0.521 E(BOND)=76.562 E(ANGL)=41.745 | | E(DIHE)=58.281 E(IMPR)=14.353 E(VDW )=96.783 E(ELEC)=201.307 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=9.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2257.910 E(kin)=6641.489 temperature=499.350 | | Etotal =-8899.398 grad(E)=34.594 E(BOND)=2099.282 E(ANGL)=1557.423 | | E(DIHE)=978.469 E(IMPR)=153.104 E(VDW )=704.182 E(ELEC)=-14437.763 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=42.132 | | 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)=-2148.718 E(kin)=6661.657 temperature=500.866 | | Etotal =-8810.375 grad(E)=34.957 E(BOND)=2073.697 E(ANGL)=1556.102 | | E(DIHE)=981.288 E(IMPR)=156.230 E(VDW )=724.495 E(ELEC)=-14352.318 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=46.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.958 E(kin)=49.730 temperature=3.739 | | Etotal =76.082 grad(E)=0.310 E(BOND)=41.852 E(ANGL)=36.326 | | E(DIHE)=5.691 E(IMPR)=4.528 E(VDW )=36.753 E(ELEC)=37.653 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=8.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1812.744 E(kin)=6659.265 temperature=500.686 | | Etotal =-8472.009 grad(E)=35.350 E(BOND)=2127.143 E(ANGL)=1610.540 | | E(DIHE)=1029.270 E(IMPR)=150.969 E(VDW )=827.854 E(ELEC)=-14266.426 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=43.545 | | 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 700 steps ----------------------- | E(kin)+E(total)=322.677 E(kin)=62.546 temperature=4.703 | | Etotal =325.509 grad(E)=0.520 E(BOND)=76.078 E(ANGL)=44.050 | | E(DIHE)=57.736 E(IMPR)=13.961 E(VDW )=98.062 E(ELEC)=195.700 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=9.067 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 458491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2232.181 E(kin)=6657.357 temperature=500.543 | | Etotal =-8889.538 grad(E)=34.620 E(BOND)=2043.593 E(ANGL)=1535.899 | | E(DIHE)=951.917 E(IMPR)=157.404 E(VDW )=655.391 E(ELEC)=-14273.806 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=34.500 | | 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)=-2218.620 E(kin)=6647.353 temperature=499.791 | | Etotal =-8865.973 grad(E)=34.771 E(BOND)=2061.821 E(ANGL)=1555.080 | | E(DIHE)=959.593 E(IMPR)=155.200 E(VDW )=718.891 E(ELEC)=-14359.593 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=38.793 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.943 E(kin)=34.179 temperature=2.570 | | Etotal =38.974 grad(E)=0.140 E(BOND)=40.570 E(ANGL)=24.269 | | E(DIHE)=5.992 E(IMPR)=4.920 E(VDW )=46.453 E(ELEC)=48.022 | | E(HARM)=0.000 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=5.329 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1839.802 E(kin)=6658.470 temperature=500.627 | | Etotal =-8498.273 grad(E)=35.311 E(BOND)=2122.788 E(ANGL)=1606.843 | | E(DIHE)=1024.625 E(IMPR)=151.251 E(VDW )=820.590 E(ELEC)=-14272.637 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=43.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=327.838 E(kin)=61.139 temperature=4.597 | | Etotal =329.622 grad(E)=0.524 E(BOND)=76.008 E(ANGL)=45.185 | | E(DIHE)=58.444 E(IMPR)=13.588 E(VDW )=99.286 E(ELEC)=190.891 | | E(HARM)=0.000 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=8.946 | | 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 462848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2096.442 E(kin)=6631.574 temperature=498.604 | | Etotal =-8728.015 grad(E)=34.982 E(BOND)=2090.789 E(ANGL)=1568.104 | | E(DIHE)=969.719 E(IMPR)=163.261 E(VDW )=709.087 E(ELEC)=-14273.660 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=39.553 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2170.747 E(kin)=6633.248 temperature=498.730 | | Etotal =-8803.994 grad(E)=34.788 E(BOND)=2068.217 E(ANGL)=1570.411 | | E(DIHE)=965.006 E(IMPR)=164.362 E(VDW )=698.342 E(ELEC)=-14311.126 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=34.914 | | 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)=31.205 E(kin)=34.200 temperature=2.571 | | Etotal =47.874 grad(E)=0.213 E(BOND)=37.998 E(ANGL)=32.683 | | E(DIHE)=5.710 E(IMPR)=5.823 E(VDW )=16.417 E(ELEC)=34.544 | | E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=5.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1860.486 E(kin)=6656.894 temperature=500.508 | | Etotal =-8517.380 grad(E)=35.278 E(BOND)=2119.377 E(ANGL)=1604.566 | | E(DIHE)=1020.898 E(IMPR)=152.071 E(VDW )=812.950 E(ELEC)=-14275.043 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=42.708 | | 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 800 steps ----------------------- | E(kin)+E(total)=327.473 E(kin)=60.122 temperature=4.520 | | Etotal =327.841 grad(E)=0.526 E(BOND)=75.372 E(ANGL)=45.372 | | E(DIHE)=58.417 E(IMPR)=13.612 E(VDW )=100.668 E(ELEC)=185.265 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=9.010 | | 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 466393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2332.317 E(kin)=6727.275 temperature=505.800 | | Etotal =-9059.592 grad(E)=34.232 E(BOND)=1990.794 E(ANGL)=1557.891 | | E(DIHE)=960.341 E(IMPR)=147.647 E(VDW )=646.848 E(ELEC)=-14397.660 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=33.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2200.769 E(kin)=6681.471 temperature=502.356 | | Etotal =-8882.241 grad(E)=34.731 E(BOND)=2056.050 E(ANGL)=1558.630 | | E(DIHE)=962.630 E(IMPR)=149.623 E(VDW )=665.418 E(ELEC)=-14317.154 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=36.976 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.271 E(kin)=45.876 temperature=3.449 | | Etotal =73.837 grad(E)=0.229 E(BOND)=36.853 E(ANGL)=32.362 | | E(DIHE)=5.533 E(IMPR)=6.572 E(VDW )=16.715 E(ELEC)=55.400 | | E(HARM)=0.000 E(CDIH)=3.418 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 850 steps ----------------------------- | E(kin)+E(total)=-1880.503 E(kin)=6658.340 temperature=500.617 | | Etotal =-8538.843 grad(E)=35.246 E(BOND)=2115.652 E(ANGL)=1601.864 | | E(DIHE)=1017.471 E(IMPR)=151.927 E(VDW )=804.271 E(ELEC)=-14277.520 | | E(HARM)=0.000 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=42.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=327.904 E(kin)=59.660 temperature=4.486 | | Etotal =329.922 grad(E)=0.529 E(BOND)=75.157 E(ANGL)=45.999 | | E(DIHE)=58.323 E(IMPR)=13.314 E(VDW )=103.727 E(ELEC)=180.507 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=8.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2319.764 E(kin)=6677.631 temperature=502.067 | | Etotal =-8997.396 grad(E)=34.660 E(BOND)=2031.729 E(ANGL)=1554.418 | | E(DIHE)=957.690 E(IMPR)=154.059 E(VDW )=753.942 E(ELEC)=-14491.070 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=38.695 | | 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)=-2337.844 E(kin)=6647.735 temperature=499.820 | | Etotal =-8985.579 grad(E)=34.566 E(BOND)=2043.051 E(ANGL)=1545.148 | | E(DIHE)=958.896 E(IMPR)=153.100 E(VDW )=683.831 E(ELEC)=-14409.031 | | E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=33.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.025 E(kin)=28.839 temperature=2.168 | | Etotal =31.169 grad(E)=0.247 E(BOND)=39.259 E(ANGL)=22.846 | | E(DIHE)=6.755 E(IMPR)=4.079 E(VDW )=38.849 E(ELEC)=45.342 | | E(HARM)=0.000 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=5.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1905.911 E(kin)=6657.751 temperature=500.573 | | Etotal =-8563.661 grad(E)=35.208 E(BOND)=2111.619 E(ANGL)=1598.713 | | E(DIHE)=1014.217 E(IMPR)=151.992 E(VDW )=797.580 E(ELEC)=-14284.826 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=41.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=335.453 E(kin)=58.427 temperature=4.393 | | Etotal =336.640 grad(E)=0.540 E(BOND)=75.478 E(ANGL)=46.863 | | E(DIHE)=58.268 E(IMPR)=12.977 E(VDW )=104.912 E(ELEC)=178.310 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=8.981 | | 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 473165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2269.269 E(kin)=6673.216 temperature=501.735 | | Etotal =-8942.485 grad(E)=34.623 E(BOND)=2039.531 E(ANGL)=1521.935 | | E(DIHE)=973.524 E(IMPR)=152.943 E(VDW )=773.518 E(ELEC)=-14453.519 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=45.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2298.882 E(kin)=6644.321 temperature=499.563 | | Etotal =-8943.203 grad(E)=34.634 E(BOND)=2054.104 E(ANGL)=1531.705 | | E(DIHE)=960.130 E(IMPR)=147.591 E(VDW )=730.828 E(ELEC)=-14417.469 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=44.467 | | 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)=38.257 E(kin)=36.099 temperature=2.714 | | Etotal =49.957 grad(E)=0.155 E(BOND)=41.602 E(ANGL)=32.670 | | E(DIHE)=6.098 E(IMPR)=2.531 E(VDW )=31.692 E(ELEC)=39.319 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=8.360 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1926.594 E(kin)=6657.044 temperature=500.519 | | Etotal =-8583.637 grad(E)=35.178 E(BOND)=2108.592 E(ANGL)=1595.186 | | E(DIHE)=1011.370 E(IMPR)=151.760 E(VDW )=794.067 E(ELEC)=-14291.807 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=42.003 | | 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 950 steps ----------------------- | E(kin)+E(total)=338.206 E(kin)=57.546 temperature=4.327 | | Etotal =338.639 grad(E)=0.542 E(BOND)=75.188 E(ANGL)=48.586 | | E(DIHE)=58.002 E(IMPR)=12.682 E(VDW )=103.452 E(ELEC)=176.294 | | E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=8.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2155.834 E(kin)=6672.484 temperature=501.680 | | Etotal =-8828.319 grad(E)=35.048 E(BOND)=2104.502 E(ANGL)=1545.574 | | E(DIHE)=946.494 E(IMPR)=159.849 E(VDW )=639.148 E(ELEC)=-14287.237 | | E(HARM)=0.000 E(CDIH)=8.104 E(NCS )=0.000 E(NOE )=55.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2223.999 E(kin)=6636.777 temperature=498.996 | | Etotal =-8860.775 grad(E)=34.760 E(BOND)=2064.706 E(ANGL)=1520.556 | | E(DIHE)=969.027 E(IMPR)=157.280 E(VDW )=670.629 E(ELEC)=-14294.088 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=45.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.323 E(kin)=42.255 temperature=3.177 | | Etotal =71.953 grad(E)=0.292 E(BOND)=37.834 E(ANGL)=32.821 | | E(DIHE)=8.210 E(IMPR)=2.528 E(VDW )=27.409 E(ELEC)=76.296 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=7.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1941.464 E(kin)=6656.030 temperature=500.443 | | Etotal =-8597.494 grad(E)=35.157 E(BOND)=2106.397 E(ANGL)=1591.455 | | E(DIHE)=1009.253 E(IMPR)=152.036 E(VDW )=787.895 E(ELEC)=-14291.921 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=42.177 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=336.225 E(kin)=57.051 temperature=4.289 | | Etotal =335.931 grad(E)=0.540 E(BOND)=74.388 E(ANGL)=50.607 | | E(DIHE)=57.312 E(IMPR)=12.433 E(VDW )=104.540 E(ELEC)=172.676 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=8.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2269.177 E(kin)=6670.088 temperature=501.500 | | Etotal =-8939.265 grad(E)=34.616 E(BOND)=2085.196 E(ANGL)=1510.015 | | E(DIHE)=967.327 E(IMPR)=155.476 E(VDW )=690.453 E(ELEC)=-14389.933 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=38.015 | | 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)=-2262.320 E(kin)=6663.327 temperature=500.992 | | Etotal =-8925.647 grad(E)=34.742 E(BOND)=2062.084 E(ANGL)=1532.104 | | E(DIHE)=954.645 E(IMPR)=155.397 E(VDW )=636.851 E(ELEC)=-14312.802 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=41.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.483 E(kin)=40.468 temperature=3.043 | | Etotal =39.361 grad(E)=0.303 E(BOND)=36.492 E(ANGL)=33.439 | | E(DIHE)=4.305 E(IMPR)=4.873 E(VDW )=25.229 E(ELEC)=41.620 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=5.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1956.743 E(kin)=6656.378 temperature=500.469 | | Etotal =-8613.121 grad(E)=35.137 E(BOND)=2104.287 E(ANGL)=1588.628 | | E(DIHE)=1006.653 E(IMPR)=152.196 E(VDW )=780.702 E(ELEC)=-14292.916 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=42.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=335.251 E(kin)=56.393 temperature=4.240 | | Etotal =335.310 grad(E)=0.539 E(BOND)=73.638 E(ANGL)=51.498 | | E(DIHE)=57.134 E(IMPR)=12.201 E(VDW )=107.113 E(ELEC)=168.818 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=8.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2249.037 E(kin)=6725.377 temperature=505.657 | | Etotal =-8974.413 grad(E)=34.364 E(BOND)=1987.830 E(ANGL)=1548.553 | | E(DIHE)=955.333 E(IMPR)=133.105 E(VDW )=687.621 E(ELEC)=-14339.070 | | E(HARM)=0.000 E(CDIH)=2.529 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2324.749 E(kin)=6648.274 temperature=499.860 | | Etotal =-8973.023 grad(E)=34.711 E(BOND)=2050.301 E(ANGL)=1539.550 | | E(DIHE)=968.314 E(IMPR)=148.688 E(VDW )=627.634 E(ELEC)=-14351.363 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=40.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.854 E(kin)=48.404 temperature=3.639 | | Etotal =65.117 grad(E)=0.269 E(BOND)=38.653 E(ANGL)=25.232 | | E(DIHE)=6.762 E(IMPR)=11.251 E(VDW )=39.381 E(ELEC)=40.569 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=6.240 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1973.470 E(kin)=6656.009 temperature=500.442 | | Etotal =-8629.480 grad(E)=35.118 E(BOND)=2101.833 E(ANGL)=1586.398 | | E(DIHE)=1004.910 E(IMPR)=152.037 E(VDW )=773.745 E(ELEC)=-14295.573 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=42.042 | | 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 1100 steps ----------------------- | E(kin)+E(total)=336.535 E(kin)=56.080 temperature=4.216 | | Etotal =336.356 grad(E)=0.537 E(BOND)=73.283 E(ANGL)=51.623 | | E(DIHE)=56.407 E(IMPR)=12.181 E(VDW )=109.721 E(ELEC)=165.611 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=8.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2375.931 E(kin)=6634.049 temperature=498.791 | | Etotal =-9009.980 grad(E)=34.473 E(BOND)=2005.619 E(ANGL)=1562.955 | | E(DIHE)=977.676 E(IMPR)=152.354 E(VDW )=611.851 E(ELEC)=-14366.932 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=40.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2299.724 E(kin)=6664.195 temperature=501.057 | | Etotal =-8963.919 grad(E)=34.685 E(BOND)=2053.834 E(ANGL)=1560.513 | | E(DIHE)=963.637 E(IMPR)=148.172 E(VDW )=634.978 E(ELEC)=-14368.943 | | E(HARM)=0.000 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=39.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.096 E(kin)=33.542 temperature=2.522 | | Etotal =51.869 grad(E)=0.222 E(BOND)=36.619 E(ANGL)=28.734 | | E(DIHE)=6.047 E(IMPR)=6.464 E(VDW )=45.715 E(ELEC)=34.506 | | E(HARM)=0.000 E(CDIH)=2.514 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 1150 steps ----------------------------- | E(kin)+E(total)=-1987.655 E(kin)=6656.365 temperature=500.468 | | Etotal =-8644.021 grad(E)=35.099 E(BOND)=2099.746 E(ANGL)=1585.272 | | E(DIHE)=1003.115 E(IMPR)=151.869 E(VDW )=767.711 E(ELEC)=-14298.763 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=41.916 | | 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 1150 steps ----------------------- | E(kin)+E(total)=335.884 E(kin)=55.317 temperature=4.159 | | Etotal =336.132 grad(E)=0.534 E(BOND)=72.740 E(ANGL)=51.116 | | E(DIHE)=55.820 E(IMPR)=12.015 E(VDW )=111.386 E(ELEC)=162.819 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=8.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2227.933 E(kin)=6658.092 temperature=500.598 | | Etotal =-8886.025 grad(E)=34.826 E(BOND)=2005.113 E(ANGL)=1628.249 | | E(DIHE)=976.564 E(IMPR)=150.920 E(VDW )=593.972 E(ELEC)=-14276.457 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=32.659 | | 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)=-2305.617 E(kin)=6633.541 temperature=498.752 | | Etotal =-8939.158 grad(E)=34.666 E(BOND)=2048.670 E(ANGL)=1563.038 | | E(DIHE)=974.014 E(IMPR)=148.829 E(VDW )=615.041 E(ELEC)=-14330.283 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=36.983 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.384 E(kin)=42.991 temperature=3.232 | | Etotal =58.795 grad(E)=0.237 E(BOND)=40.901 E(ANGL)=32.935 | | E(DIHE)=5.096 E(IMPR)=3.879 E(VDW )=17.792 E(ELEC)=58.976 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=5.290 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-2000.904 E(kin)=6655.414 temperature=500.397 | | Etotal =-8656.318 grad(E)=35.081 E(BOND)=2097.618 E(ANGL)=1584.346 | | E(DIHE)=1001.903 E(IMPR)=151.742 E(VDW )=761.350 E(ELEC)=-14300.076 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=41.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=335.012 E(kin)=55.048 temperature=4.139 | | Etotal =334.514 grad(E)=0.533 E(BOND)=72.419 E(ANGL)=50.685 | | E(DIHE)=54.963 E(IMPR)=11.804 E(VDW )=113.287 E(ELEC)=159.969 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=8.519 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2177.007 E(kin)=6663.498 temperature=501.005 | | Etotal =-8840.505 grad(E)=34.671 E(BOND)=2049.092 E(ANGL)=1551.716 | | E(DIHE)=958.696 E(IMPR)=151.671 E(VDW )=644.261 E(ELEC)=-14230.137 | | E(HARM)=0.000 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=32.439 | | 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)=-2220.727 E(kin)=6642.824 temperature=499.450 | | Etotal =-8863.551 grad(E)=34.751 E(BOND)=2061.874 E(ANGL)=1601.094 | | E(DIHE)=963.314 E(IMPR)=146.351 E(VDW )=639.396 E(ELEC)=-14319.076 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=38.971 | | 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)=40.725 E(kin)=40.839 temperature=3.071 | | Etotal =57.555 grad(E)=0.224 E(BOND)=39.553 E(ANGL)=36.229 | | E(DIHE)=7.072 E(IMPR)=2.332 E(VDW )=24.518 E(ELEC)=51.931 | | E(HARM)=0.000 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=5.719 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2009.697 E(kin)=6654.911 temperature=500.359 | | Etotal =-8664.607 grad(E)=35.068 E(BOND)=2096.188 E(ANGL)=1585.016 | | E(DIHE)=1000.359 E(IMPR)=151.527 E(VDW )=756.472 E(ELEC)=-14300.836 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=41.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=331.158 E(kin)=54.606 temperature=4.106 | | Etotal =330.462 grad(E)=0.528 E(BOND)=71.738 E(ANGL)=50.294 | | E(DIHE)=54.399 E(IMPR)=11.623 E(VDW )=113.647 E(ELEC)=157.125 | | E(HARM)=0.000 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=8.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2238.246 E(kin)=6627.826 temperature=498.323 | | Etotal =-8866.072 grad(E)=34.864 E(BOND)=2044.854 E(ANGL)=1583.777 | | E(DIHE)=959.283 E(IMPR)=157.445 E(VDW )=572.229 E(ELEC)=-14245.153 | | E(HARM)=0.000 E(CDIH)=12.256 E(NCS )=0.000 E(NOE )=49.239 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2203.321 E(kin)=6657.885 temperature=500.583 | | Etotal =-8861.206 grad(E)=34.729 E(BOND)=2049.476 E(ANGL)=1583.382 | | E(DIHE)=955.741 E(IMPR)=149.254 E(VDW )=639.922 E(ELEC)=-14287.197 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=43.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.169 E(kin)=38.939 temperature=2.928 | | Etotal =45.566 grad(E)=0.210 E(BOND)=35.025 E(ANGL)=23.348 | | E(DIHE)=8.752 E(IMPR)=5.772 E(VDW )=32.593 E(ELEC)=30.737 | | E(HARM)=0.000 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=7.934 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2017.144 E(kin)=6655.025 temperature=500.368 | | Etotal =-8672.169 grad(E)=35.055 E(BOND)=2094.392 E(ANGL)=1584.953 | | E(DIHE)=998.643 E(IMPR)=151.439 E(VDW )=751.989 E(ELEC)=-14300.311 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=41.662 | | 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 1300 steps ----------------------- | E(kin)+E(total)=326.901 E(kin)=54.091 temperature=4.067 | | Etotal =326.365 grad(E)=0.523 E(BOND)=71.248 E(ANGL)=49.530 | | E(DIHE)=54.056 E(IMPR)=11.462 E(VDW )=113.851 E(ELEC)=154.214 | | E(HARM)=0.000 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=8.428 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 489725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2303.642 E(kin)=6652.338 temperature=500.166 | | Etotal =-8955.979 grad(E)=34.844 E(BOND)=2080.139 E(ANGL)=1546.989 | | E(DIHE)=976.287 E(IMPR)=122.227 E(VDW )=606.440 E(ELEC)=-14325.082 | | E(HARM)=0.000 E(CDIH)=1.106 E(NCS )=0.000 E(NOE )=35.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2305.158 E(kin)=6659.679 temperature=500.718 | | Etotal =-8964.837 grad(E)=34.567 E(BOND)=2042.925 E(ANGL)=1575.087 | | E(DIHE)=964.324 E(IMPR)=148.449 E(VDW )=614.947 E(ELEC)=-14348.555 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=34.179 | | 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)=34.904 E(kin)=46.708 temperature=3.512 | | Etotal =50.552 grad(E)=0.324 E(BOND)=40.391 E(ANGL)=36.164 | | E(DIHE)=9.580 E(IMPR)=9.968 E(VDW )=20.378 E(ELEC)=54.945 | | E(HARM)=0.000 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=4.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2027.811 E(kin)=6655.198 temperature=500.381 | | Etotal =-8683.008 grad(E)=35.037 E(BOND)=2092.486 E(ANGL)=1584.587 | | E(DIHE)=997.372 E(IMPR)=151.328 E(VDW )=746.914 E(ELEC)=-14302.098 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=41.385 | | 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 1350 steps ----------------------- | E(kin)+E(total)=325.438 E(kin)=53.842 temperature=4.048 | | Etotal =325.144 grad(E)=0.525 E(BOND)=71.015 E(ANGL)=49.135 | | E(DIHE)=53.472 E(IMPR)=11.424 E(VDW )=114.749 E(ELEC)=151.974 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=8.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2345.586 E(kin)=6693.088 temperature=503.230 | | Etotal =-9038.675 grad(E)=34.017 E(BOND)=2031.946 E(ANGL)=1525.347 | | E(DIHE)=956.110 E(IMPR)=131.473 E(VDW )=615.814 E(ELEC)=-14351.859 | | E(HARM)=0.000 E(CDIH)=10.115 E(NCS )=0.000 E(NOE )=42.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2340.481 E(kin)=6654.319 temperature=500.315 | | Etotal =-8994.801 grad(E)=34.553 E(BOND)=2035.648 E(ANGL)=1550.361 | | E(DIHE)=965.256 E(IMPR)=134.756 E(VDW )=604.722 E(ELEC)=-14332.605 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=41.732 | | 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)=16.039 E(kin)=41.352 temperature=3.109 | | Etotal =43.046 grad(E)=0.365 E(BOND)=29.071 E(ANGL)=35.543 | | E(DIHE)=7.423 E(IMPR)=8.311 E(VDW )=9.669 E(ELEC)=19.489 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=5.578 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2038.978 E(kin)=6655.166 temperature=500.378 | | Etotal =-8694.144 grad(E)=35.020 E(BOND)=2090.456 E(ANGL)=1583.365 | | E(DIHE)=996.225 E(IMPR)=150.737 E(VDW )=741.835 E(ELEC)=-14303.188 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=41.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=324.813 E(kin)=53.447 temperature=4.018 | | Etotal =324.588 grad(E)=0.528 E(BOND)=70.742 E(ANGL)=49.127 | | E(DIHE)=52.864 E(IMPR)=11.738 E(VDW )=115.744 E(ELEC)=149.388 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=8.356 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 489352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2400.252 E(kin)=6703.563 temperature=504.017 | | Etotal =-9103.815 grad(E)=33.898 E(BOND)=2074.924 E(ANGL)=1501.703 | | E(DIHE)=953.146 E(IMPR)=144.912 E(VDW )=643.353 E(ELEC)=-14464.494 | | E(HARM)=0.000 E(CDIH)=5.709 E(NCS )=0.000 E(NOE )=36.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2387.591 E(kin)=6656.694 temperature=500.493 | | Etotal =-9044.285 grad(E)=34.467 E(BOND)=2036.111 E(ANGL)=1548.378 | | E(DIHE)=954.132 E(IMPR)=138.079 E(VDW )=641.091 E(ELEC)=-14404.600 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=37.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.789 E(kin)=38.238 temperature=2.875 | | Etotal =42.103 grad(E)=0.358 E(BOND)=34.705 E(ANGL)=38.558 | | E(DIHE)=1.738 E(IMPR)=4.513 E(VDW )=17.534 E(ELEC)=27.341 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=4.227 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2050.999 E(kin)=6655.219 temperature=500.382 | | Etotal =-8706.218 grad(E)=35.000 E(BOND)=2088.582 E(ANGL)=1582.159 | | E(DIHE)=994.774 E(IMPR)=150.300 E(VDW )=738.361 E(ELEC)=-14306.685 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=41.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=325.468 E(kin)=52.996 temperature=3.985 | | Etotal =325.372 grad(E)=0.533 E(BOND)=70.511 E(ANGL)=49.217 | | E(DIHE)=52.510 E(IMPR)=11.792 E(VDW )=115.253 E(ELEC)=148.038 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=8.278 | | 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 488619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2347.260 E(kin)=6673.625 temperature=501.766 | | Etotal =-9020.884 grad(E)=34.243 E(BOND)=2063.042 E(ANGL)=1562.261 | | E(DIHE)=949.967 E(IMPR)=152.111 E(VDW )=675.328 E(ELEC)=-14459.203 | | E(HARM)=0.000 E(CDIH)=8.524 E(NCS )=0.000 E(NOE )=27.087 | | 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)=-2412.140 E(kin)=6643.793 temperature=499.523 | | Etotal =-9055.934 grad(E)=34.453 E(BOND)=2036.721 E(ANGL)=1555.172 | | E(DIHE)=948.017 E(IMPR)=152.973 E(VDW )=666.829 E(ELEC)=-14458.609 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=38.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.068 E(kin)=59.504 temperature=4.474 | | Etotal =82.499 grad(E)=0.457 E(BOND)=27.705 E(ANGL)=36.695 | | E(DIHE)=5.084 E(IMPR)=8.412 E(VDW )=29.506 E(ELEC)=27.271 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=8.050 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2063.037 E(kin)=6654.838 temperature=500.354 | | Etotal =-8717.875 grad(E)=34.982 E(BOND)=2086.853 E(ANGL)=1581.259 | | E(DIHE)=993.215 E(IMPR)=150.389 E(VDW )=735.977 E(ELEC)=-14311.749 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=41.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=326.659 E(kin)=53.265 temperature=4.005 | | Etotal =326.352 grad(E)=0.539 E(BOND)=70.131 E(ANGL)=49.091 | | E(DIHE)=52.314 E(IMPR)=11.705 E(VDW )=114.168 E(ELEC)=148.167 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=8.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2284.317 E(kin)=6558.846 temperature=493.136 | | Etotal =-8843.163 grad(E)=35.242 E(BOND)=2107.430 E(ANGL)=1571.970 | | E(DIHE)=937.982 E(IMPR)=143.727 E(VDW )=569.963 E(ELEC)=-14215.716 | | E(HARM)=0.000 E(CDIH)=8.027 E(NCS )=0.000 E(NOE )=33.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2316.139 E(kin)=6641.848 temperature=499.377 | | Etotal =-8957.987 grad(E)=34.588 E(BOND)=2041.239 E(ANGL)=1577.788 | | E(DIHE)=939.742 E(IMPR)=149.796 E(VDW )=624.391 E(ELEC)=-14325.482 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=30.160 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.118 E(kin)=36.045 temperature=2.710 | | Etotal =41.886 grad(E)=0.350 E(BOND)=29.553 E(ANGL)=40.857 | | E(DIHE)=6.089 E(IMPR)=2.627 E(VDW )=39.499 E(ELEC)=71.271 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=3.946 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2071.201 E(kin)=6654.419 temperature=500.322 | | Etotal =-8725.620 grad(E)=34.969 E(BOND)=2085.382 E(ANGL)=1581.147 | | E(DIHE)=991.490 E(IMPR)=150.370 E(VDW )=732.377 E(ELEC)=-14312.192 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=40.810 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=324.458 E(kin)=52.847 temperature=3.973 | | Etotal =323.924 grad(E)=0.539 E(BOND)=69.662 E(ANGL)=48.851 | | E(DIHE)=52.335 E(IMPR)=11.525 E(VDW )=114.249 E(ELEC)=146.338 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=8.412 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2332.970 E(kin)=6613.440 temperature=497.241 | | Etotal =-8946.410 grad(E)=35.122 E(BOND)=2034.494 E(ANGL)=1608.804 | | E(DIHE)=960.214 E(IMPR)=141.855 E(VDW )=545.548 E(ELEC)=-14277.967 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=36.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2306.592 E(kin)=6657.910 temperature=500.585 | | Etotal =-8964.501 grad(E)=34.653 E(BOND)=2049.944 E(ANGL)=1553.987 | | E(DIHE)=950.358 E(IMPR)=146.998 E(VDW )=536.541 E(ELEC)=-14243.054 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=36.106 | | 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)=26.076 E(kin)=45.193 temperature=3.398 | | Etotal =53.271 grad(E)=0.465 E(BOND)=38.068 E(ANGL)=46.178 | | E(DIHE)=6.364 E(IMPR)=2.171 E(VDW )=13.256 E(ELEC)=36.627 | | E(HARM)=0.000 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=5.913 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2078.557 E(kin)=6654.528 temperature=500.330 | | Etotal =-8733.085 grad(E)=34.960 E(BOND)=2084.274 E(ANGL)=1580.298 | | E(DIHE)=990.205 E(IMPR)=150.265 E(VDW )=726.258 E(ELEC)=-14310.031 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=40.663 | | 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 1600 steps ----------------------- | E(kin)+E(total)=321.997 E(kin)=52.628 temperature=3.957 | | Etotal =321.658 grad(E)=0.540 E(BOND)=69.170 E(ANGL)=48.998 | | E(DIHE)=52.017 E(IMPR)=11.365 E(VDW )=117.522 E(ELEC)=144.680 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=8.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2158.054 E(kin)=6629.390 temperature=498.440 | | Etotal =-8787.444 grad(E)=35.107 E(BOND)=2073.065 E(ANGL)=1617.500 | | E(DIHE)=939.901 E(IMPR)=147.172 E(VDW )=583.349 E(ELEC)=-14195.312 | | E(HARM)=0.000 E(CDIH)=1.503 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2234.447 E(kin)=6628.593 temperature=498.380 | | Etotal =-8863.041 grad(E)=34.757 E(BOND)=2052.311 E(ANGL)=1577.683 | | E(DIHE)=950.226 E(IMPR)=145.938 E(VDW )=581.441 E(ELEC)=-14207.998 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=33.164 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.576 E(kin)=37.420 temperature=2.813 | | Etotal =65.361 grad(E)=0.322 E(BOND)=38.643 E(ANGL)=50.179 | | E(DIHE)=9.509 E(IMPR)=7.336 E(VDW )=13.895 E(ELEC)=40.513 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=5.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2083.281 E(kin)=6653.742 temperature=500.271 | | Etotal =-8737.023 grad(E)=34.953 E(BOND)=2083.306 E(ANGL)=1580.219 | | E(DIHE)=988.993 E(IMPR)=150.134 E(VDW )=721.869 E(ELEC)=-14306.939 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=40.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=318.379 E(kin)=52.422 temperature=3.941 | | Etotal =317.733 grad(E)=0.535 E(BOND)=68.664 E(ANGL)=49.036 | | E(DIHE)=51.706 E(IMPR)=11.289 E(VDW )=118.385 E(ELEC)=143.714 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=8.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2226.318 E(kin)=6627.493 temperature=498.298 | | Etotal =-8853.810 grad(E)=34.856 E(BOND)=2094.287 E(ANGL)=1528.700 | | E(DIHE)=947.608 E(IMPR)=147.891 E(VDW )=571.701 E(ELEC)=-14187.916 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=40.671 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2184.271 E(kin)=6658.894 temperature=500.659 | | Etotal =-8843.166 grad(E)=34.746 E(BOND)=2057.803 E(ANGL)=1564.655 | | E(DIHE)=939.545 E(IMPR)=156.505 E(VDW )=620.301 E(ELEC)=-14228.149 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=41.237 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.925 E(kin)=40.936 temperature=3.078 | | Etotal =53.491 grad(E)=0.363 E(BOND)=31.699 E(ANGL)=37.113 | | E(DIHE)=5.314 E(IMPR)=7.516 E(VDW )=40.610 E(ELEC)=35.923 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=4.582 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2086.252 E(kin)=6653.894 temperature=500.283 | | Etotal =-8740.145 grad(E)=34.947 E(BOND)=2082.556 E(ANGL)=1579.761 | | E(DIHE)=987.539 E(IMPR)=150.321 E(VDW )=718.882 E(ELEC)=-14304.622 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=40.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=314.174 E(kin)=52.127 temperature=3.919 | | Etotal =313.673 grad(E)=0.532 E(BOND)=68.001 E(ANGL)=48.798 | | E(DIHE)=51.629 E(IMPR)=11.248 E(VDW )=118.093 E(ELEC)=142.343 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=8.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2263.166 E(kin)=6678.071 temperature=502.100 | | Etotal =-8941.237 grad(E)=34.532 E(BOND)=2027.682 E(ANGL)=1482.740 | | E(DIHE)=953.417 E(IMPR)=151.778 E(VDW )=544.762 E(ELEC)=-14134.444 | | E(HARM)=0.000 E(CDIH)=3.230 E(NCS )=0.000 E(NOE )=29.598 | | 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)=-2282.709 E(kin)=6655.288 temperature=500.387 | | Etotal =-8937.997 grad(E)=34.629 E(BOND)=2042.898 E(ANGL)=1541.084 | | E(DIHE)=946.716 E(IMPR)=153.294 E(VDW )=579.718 E(ELEC)=-14240.019 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=35.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.386 E(kin)=51.259 temperature=3.854 | | Etotal =57.463 grad(E)=0.434 E(BOND)=35.702 E(ANGL)=31.627 | | E(DIHE)=5.331 E(IMPR)=4.738 E(VDW )=24.977 E(ELEC)=52.572 | | E(HARM)=0.000 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=4.871 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2091.865 E(kin)=6653.934 temperature=500.286 | | Etotal =-8745.798 grad(E)=34.938 E(BOND)=2081.423 E(ANGL)=1578.656 | | E(DIHE)=986.373 E(IMPR)=150.406 E(VDW )=714.906 E(ELEC)=-14302.776 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=40.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=311.429 E(kin)=52.103 temperature=3.917 | | Etotal =311.064 grad(E)=0.532 E(BOND)=67.617 E(ANGL)=48.819 | | E(DIHE)=51.346 E(IMPR)=11.126 E(VDW )=118.755 E(ELEC)=140.987 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=8.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2317.162 E(kin)=6661.461 temperature=500.852 | | Etotal =-8978.623 grad(E)=34.380 E(BOND)=2048.359 E(ANGL)=1528.727 | | E(DIHE)=930.208 E(IMPR)=154.317 E(VDW )=572.054 E(ELEC)=-14260.566 | | E(HARM)=0.000 E(CDIH)=11.015 E(NCS )=0.000 E(NOE )=37.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2304.427 E(kin)=6656.441 temperature=500.474 | | Etotal =-8960.867 grad(E)=34.577 E(BOND)=2041.771 E(ANGL)=1555.968 | | E(DIHE)=938.152 E(IMPR)=151.773 E(VDW )=542.255 E(ELEC)=-14229.975 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=34.257 | | 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)=33.764 E(kin)=44.060 temperature=3.313 | | Etotal =52.960 grad(E)=0.349 E(BOND)=35.206 E(ANGL)=41.049 | | E(DIHE)=8.949 E(IMPR)=6.188 E(VDW )=40.078 E(ELEC)=77.883 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=4.307 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2097.769 E(kin)=6654.003 temperature=500.291 | | Etotal =-8751.772 grad(E)=34.928 E(BOND)=2080.321 E(ANGL)=1578.026 | | E(DIHE)=985.033 E(IMPR)=150.444 E(VDW )=710.110 E(ELEC)=-14300.754 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=40.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=309.105 E(kin)=51.898 temperature=3.902 | | Etotal =308.869 grad(E)=0.531 E(BOND)=67.246 E(ANGL)=48.763 | | E(DIHE)=51.266 E(IMPR)=11.021 E(VDW )=120.668 E(ELEC)=140.131 | | E(HARM)=0.000 E(CDIH)=2.629 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 484733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2271.232 E(kin)=6671.897 temperature=501.636 | | Etotal =-8943.129 grad(E)=33.809 E(BOND)=1982.385 E(ANGL)=1547.003 | | E(DIHE)=948.392 E(IMPR)=152.680 E(VDW )=598.480 E(ELEC)=-14216.250 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=40.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2307.705 E(kin)=6643.311 temperature=499.487 | | Etotal =-8951.016 grad(E)=34.510 E(BOND)=2032.848 E(ANGL)=1585.268 | | E(DIHE)=952.083 E(IMPR)=149.449 E(VDW )=578.093 E(ELEC)=-14290.409 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=37.250 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.741 E(kin)=48.044 temperature=3.612 | | Etotal =53.500 grad(E)=0.407 E(BOND)=37.160 E(ANGL)=32.972 | | E(DIHE)=8.485 E(IMPR)=4.882 E(VDW )=42.144 E(ELEC)=57.408 | | E(HARM)=0.000 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=2.641 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2103.443 E(kin)=6653.714 temperature=500.269 | | Etotal =-8757.157 grad(E)=34.917 E(BOND)=2079.038 E(ANGL)=1578.222 | | E(DIHE)=984.143 E(IMPR)=150.417 E(VDW )=706.542 E(ELEC)=-14300.474 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=40.058 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=306.810 E(kin)=51.827 temperature=3.897 | | Etotal =306.501 grad(E)=0.533 E(BOND)=67.055 E(ANGL)=48.418 | | E(DIHE)=50.869 E(IMPR)=10.902 E(VDW )=121.134 E(ELEC)=138.557 | | E(HARM)=0.000 E(CDIH)=2.621 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 485201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2324.478 E(kin)=6595.565 temperature=495.897 | | Etotal =-8920.043 grad(E)=33.895 E(BOND)=1973.724 E(ANGL)=1549.981 | | E(DIHE)=954.653 E(IMPR)=161.470 E(VDW )=621.963 E(ELEC)=-14230.469 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=44.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2336.572 E(kin)=6654.621 temperature=500.337 | | Etotal =-8991.193 grad(E)=34.457 E(BOND)=2040.013 E(ANGL)=1571.694 | | E(DIHE)=945.456 E(IMPR)=158.694 E(VDW )=622.550 E(ELEC)=-14375.593 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=41.329 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.357 E(kin)=62.675 temperature=4.712 | | Etotal =79.392 grad(E)=0.477 E(BOND)=39.844 E(ANGL)=41.580 | | E(DIHE)=5.836 E(IMPR)=4.163 E(VDW )=14.772 E(ELEC)=61.380 | | E(HARM)=0.000 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=3.622 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2109.578 E(kin)=6653.738 temperature=500.271 | | Etotal =-8763.316 grad(E)=34.905 E(BOND)=2078.011 E(ANGL)=1578.050 | | E(DIHE)=983.124 E(IMPR)=150.635 E(VDW )=704.332 E(ELEC)=-14302.451 | | E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=40.092 | | 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 1900 steps ----------------------- | E(kin)+E(total)=305.179 E(kin)=52.141 temperature=3.920 | | Etotal =305.024 grad(E)=0.536 E(BOND)=66.775 E(ANGL)=48.262 | | E(DIHE)=50.585 E(IMPR)=10.859 E(VDW )=120.307 E(ELEC)=137.610 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=8.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2155.956 E(kin)=6648.850 temperature=499.903 | | Etotal =-8804.806 grad(E)=35.017 E(BOND)=2011.186 E(ANGL)=1645.056 | | E(DIHE)=959.580 E(IMPR)=153.482 E(VDW )=588.734 E(ELEC)=-14212.335 | | E(HARM)=0.000 E(CDIH)=6.914 E(NCS )=0.000 E(NOE )=42.577 | | 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)=-2188.316 E(kin)=6633.758 temperature=498.769 | | Etotal =-8822.075 grad(E)=34.670 E(BOND)=2049.914 E(ANGL)=1580.914 | | E(DIHE)=952.254 E(IMPR)=156.085 E(VDW )=562.479 E(ELEC)=-14171.467 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=43.130 | | 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)=40.837 E(kin)=54.649 temperature=4.109 | | Etotal =57.143 grad(E)=0.472 E(BOND)=49.371 E(ANGL)=42.078 | | E(DIHE)=7.545 E(IMPR)=4.134 E(VDW )=24.067 E(ELEC)=45.605 | | E(HARM)=0.000 E(CDIH)=1.703 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2111.597 E(kin)=6653.226 temperature=500.232 | | Etotal =-8764.823 grad(E)=34.899 E(BOND)=2077.291 E(ANGL)=1578.123 | | E(DIHE)=982.333 E(IMPR)=150.775 E(VDW )=700.694 E(ELEC)=-14299.093 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=40.169 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=301.569 E(kin)=52.303 temperature=3.932 | | Etotal =301.371 grad(E)=0.536 E(BOND)=66.534 E(ANGL)=48.115 | | E(DIHE)=50.184 E(IMPR)=10.774 E(VDW )=120.914 E(ELEC)=137.597 | | E(HARM)=0.000 E(CDIH)=2.587 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 | ------------------------------------------------------------------------------- NBONDS: found 484233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2148.869 E(kin)=6565.501 temperature=493.637 | | Etotal =-8714.370 grad(E)=35.568 E(BOND)=2085.095 E(ANGL)=1678.029 | | E(DIHE)=950.388 E(IMPR)=153.602 E(VDW )=627.517 E(ELEC)=-14246.996 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=35.037 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2179.858 E(kin)=6649.319 temperature=499.939 | | Etotal =-8829.177 grad(E)=34.641 E(BOND)=2046.440 E(ANGL)=1589.481 | | E(DIHE)=953.365 E(IMPR)=153.429 E(VDW )=626.782 E(ELEC)=-14241.058 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=38.523 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.834 E(kin)=45.797 temperature=3.443 | | Etotal =51.031 grad(E)=0.465 E(BOND)=27.955 E(ANGL)=36.975 | | E(DIHE)=4.525 E(IMPR)=2.648 E(VDW )=37.377 E(ELEC)=57.584 | | E(HARM)=0.000 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=5.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2113.304 E(kin)=6653.128 temperature=500.225 | | Etotal =-8766.432 grad(E)=34.892 E(BOND)=2076.519 E(ANGL)=1578.407 | | E(DIHE)=981.609 E(IMPR)=150.841 E(VDW )=698.847 E(ELEC)=-14297.642 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=40.128 | | 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 2000 steps ----------------------- | E(kin)+E(total)=297.978 E(kin)=52.153 temperature=3.921 | | Etotal =297.858 grad(E)=0.536 E(BOND)=66.021 E(ANGL)=47.901 | | E(DIHE)=49.764 E(IMPR)=10.655 E(VDW )=120.095 E(ELEC)=136.472 | | E(HARM)=0.000 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=7.990 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4462 SELRPN: 0 atoms have been selected out of 4462 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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 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: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 62 atoms have been selected out of 4462 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : -0.03527 0.03224 0.01055 ang. mom. [amu A/ps] :-221227.38209-192834.41468 -97725.71117 kin. ener. [Kcal/mol] : 0.63836 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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 9235 exclusions, 2702 interactions(1-4) and 6533 GB exclusions NBONDS: found 483374 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)=-1254.602 E(kin)=6756.042 temperature=507.963 | | Etotal =-8010.645 grad(E)=35.233 E(BOND)=2057.159 E(ANGL)=1714.657 | | E(DIHE)=1583.979 E(IMPR)=215.042 E(VDW )=627.517 E(ELEC)=-14246.996 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=35.037 | | 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 483030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1636.890 E(kin)=6673.503 temperature=501.757 | | Etotal =-8310.393 grad(E)=34.862 E(BOND)=2033.093 E(ANGL)=1605.582 | | E(DIHE)=1534.407 E(IMPR)=182.131 E(VDW )=562.960 E(ELEC)=-14285.764 | | E(HARM)=0.000 E(CDIH)=6.077 E(NCS )=0.000 E(NOE )=51.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1460.300 E(kin)=6696.054 temperature=503.453 | | Etotal =-8156.354 grad(E)=35.381 E(BOND)=2079.131 E(ANGL)=1646.907 | | E(DIHE)=1536.603 E(IMPR)=195.677 E(VDW )=680.633 E(ELEC)=-14344.211 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=43.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.858 E(kin)=43.264 temperature=3.253 | | Etotal =124.114 grad(E)=0.344 E(BOND)=45.877 E(ANGL)=35.600 | | E(DIHE)=15.718 E(IMPR)=12.080 E(VDW )=49.694 E(ELEC)=59.758 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=7.167 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1528.657 E(kin)=6767.367 temperature=508.814 | | Etotal =-8296.024 grad(E)=34.766 E(BOND)=1963.515 E(ANGL)=1607.079 | | E(DIHE)=1499.235 E(IMPR)=197.816 E(VDW )=610.432 E(ELEC)=-14220.083 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=41.848 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1560.104 E(kin)=6639.249 temperature=499.182 | | Etotal =-8199.354 grad(E)=35.204 E(BOND)=2064.036 E(ANGL)=1607.397 | | E(DIHE)=1519.838 E(IMPR)=192.945 E(VDW )=573.250 E(ELEC)=-14206.620 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=45.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.107 E(kin)=39.432 temperature=2.965 | | Etotal =46.298 grad(E)=0.186 E(BOND)=46.709 E(ANGL)=23.552 | | E(DIHE)=11.485 E(IMPR)=7.212 E(VDW )=40.353 E(ELEC)=35.400 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=5.162 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1510.202 E(kin)=6667.652 temperature=501.317 | | Etotal =-8177.854 grad(E)=35.292 E(BOND)=2071.583 E(ANGL)=1627.152 | | E(DIHE)=1528.221 E(IMPR)=194.311 E(VDW )=626.941 E(ELEC)=-14275.416 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=44.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.713 E(kin)=50.200 temperature=3.774 | | Etotal =96.104 grad(E)=0.290 E(BOND)=46.906 E(ANGL)=36.074 | | E(DIHE)=16.117 E(IMPR)=10.042 E(VDW )=70.226 E(ELEC)=84.527 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=6.347 | | 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 482064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1632.824 E(kin)=6734.376 temperature=506.334 | | Etotal =-8367.200 grad(E)=34.801 E(BOND)=2037.393 E(ANGL)=1558.157 | | E(DIHE)=1511.427 E(IMPR)=166.505 E(VDW )=582.927 E(ELEC)=-14259.500 | | E(HARM)=0.000 E(CDIH)=6.328 E(NCS )=0.000 E(NOE )=29.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1574.877 E(kin)=6662.074 temperature=500.898 | | Etotal =-8236.951 grad(E)=35.192 E(BOND)=2064.406 E(ANGL)=1603.356 | | E(DIHE)=1498.547 E(IMPR)=179.938 E(VDW )=619.633 E(ELEC)=-14243.953 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=36.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.819 E(kin)=33.248 temperature=2.500 | | Etotal =45.605 grad(E)=0.236 E(BOND)=34.722 E(ANGL)=30.694 | | E(DIHE)=8.356 E(IMPR)=8.238 E(VDW )=31.816 E(ELEC)=39.949 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=4.610 | | 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)=-1531.761 E(kin)=6665.792 temperature=501.177 | | Etotal =-8197.553 grad(E)=35.259 E(BOND)=2069.191 E(ANGL)=1619.220 | | E(DIHE)=1518.329 E(IMPR)=189.520 E(VDW )=624.505 E(ELEC)=-14264.928 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=41.944 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=91.895 E(kin)=45.337 temperature=3.409 | | Etotal =87.331 grad(E)=0.278 E(BOND)=43.360 E(ANGL)=36.158 | | E(DIHE)=19.802 E(IMPR)=11.651 E(VDW )=60.308 E(ELEC)=74.264 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=6.877 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 481954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1616.966 E(kin)=6662.193 temperature=500.907 | | Etotal =-8279.158 grad(E)=34.976 E(BOND)=2086.422 E(ANGL)=1579.857 | | E(DIHE)=1509.584 E(IMPR)=178.713 E(VDW )=551.607 E(ELEC)=-14223.761 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=34.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1665.150 E(kin)=6646.634 temperature=499.737 | | Etotal =-8311.785 grad(E)=35.075 E(BOND)=2056.381 E(ANGL)=1572.246 | | E(DIHE)=1504.421 E(IMPR)=170.658 E(VDW )=574.073 E(ELEC)=-14231.344 | | E(HARM)=0.000 E(CDIH)=6.074 E(NCS )=0.000 E(NOE )=35.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.586 E(kin)=29.498 temperature=2.218 | | Etotal =39.364 grad(E)=0.173 E(BOND)=31.606 E(ANGL)=37.435 | | E(DIHE)=6.047 E(IMPR)=5.679 E(VDW )=14.503 E(ELEC)=34.147 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=6.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1565.108 E(kin)=6661.003 temperature=500.817 | | Etotal =-8226.111 grad(E)=35.213 E(BOND)=2065.988 E(ANGL)=1607.476 | | E(DIHE)=1514.852 E(IMPR)=184.804 E(VDW )=611.897 E(ELEC)=-14256.532 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=40.384 | | 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 200 steps ----------------------- | E(kin)+E(total)=99.100 E(kin)=42.754 temperature=3.215 | | Etotal =92.488 grad(E)=0.268 E(BOND)=41.117 E(ANGL)=41.769 | | E(DIHE)=18.425 E(IMPR)=13.288 E(VDW )=57.072 E(ELEC)=68.113 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=7.196 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 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: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 62 atoms have been selected out of 4462 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : 0.01465 0.00070 -0.02169 ang. mom. [amu A/ps] : 163437.79922 -97801.61184 284979.56321 kin. ener. [Kcal/mol] : 0.18281 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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)=-1915.047 E(kin)=6281.234 temperature=472.264 | | Etotal =-8196.282 grad(E)=34.652 E(BOND)=2060.861 E(ANGL)=1616.810 | | E(DIHE)=1509.584 E(IMPR)=250.198 E(VDW )=551.607 E(ELEC)=-14223.761 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=34.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2288.029 E(kin)=6250.327 temperature=469.940 | | Etotal =-8538.356 grad(E)=34.177 E(BOND)=2035.627 E(ANGL)=1518.826 | | E(DIHE)=1491.927 E(IMPR)=200.702 E(VDW )=575.020 E(ELEC)=-14410.101 | | E(HARM)=0.000 E(CDIH)=6.753 E(NCS )=0.000 E(NOE )=42.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2138.566 E(kin)=6363.010 temperature=478.412 | | Etotal =-8501.576 grad(E)=34.078 E(BOND)=1998.564 E(ANGL)=1507.178 | | E(DIHE)=1501.136 E(IMPR)=210.438 E(VDW )=556.259 E(ELEC)=-14321.034 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=41.475 | | 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)=123.079 E(kin)=54.155 temperature=4.072 | | Etotal =115.706 grad(E)=0.407 E(BOND)=42.780 E(ANGL)=41.751 | | E(DIHE)=7.285 E(IMPR)=15.055 E(VDW )=19.798 E(ELEC)=65.714 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=4.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2118.635 E(kin)=6354.770 temperature=477.793 | | Etotal =-8473.405 grad(E)=34.012 E(BOND)=1975.321 E(ANGL)=1570.796 | | E(DIHE)=1519.682 E(IMPR)=178.469 E(VDW )=558.819 E(ELEC)=-14320.062 | | E(HARM)=0.000 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=40.953 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2173.198 E(kin)=6298.747 temperature=473.580 | | Etotal =-8471.945 grad(E)=34.003 E(BOND)=1990.375 E(ANGL)=1510.815 | | E(DIHE)=1504.068 E(IMPR)=194.940 E(VDW )=561.344 E(ELEC)=-14281.713 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=44.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.600 E(kin)=37.599 temperature=2.827 | | Etotal =52.280 grad(E)=0.212 E(BOND)=26.745 E(ANGL)=41.488 | | E(DIHE)=8.342 E(IMPR)=7.845 E(VDW )=32.002 E(ELEC)=46.649 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=3.814 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2155.882 E(kin)=6330.879 temperature=475.996 | | Etotal =-8486.761 grad(E)=34.041 E(BOND)=1994.469 E(ANGL)=1508.996 | | E(DIHE)=1502.602 E(IMPR)=202.689 E(VDW )=558.802 E(ELEC)=-14301.374 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=43.126 | | 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 100 steps ----------------------- | E(kin)+E(total)=96.491 E(kin)=56.619 temperature=4.257 | | Etotal =90.995 grad(E)=0.327 E(BOND)=35.909 E(ANGL)=41.660 | | E(DIHE)=7.967 E(IMPR)=14.288 E(VDW )=26.730 E(ELEC)=60.281 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=4.316 | | 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 480594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2207.690 E(kin)=6390.852 temperature=480.505 | | Etotal =-8598.542 grad(E)=33.644 E(BOND)=1974.561 E(ANGL)=1504.283 | | E(DIHE)=1505.771 E(IMPR)=185.284 E(VDW )=656.170 E(ELEC)=-14481.942 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=54.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2180.010 E(kin)=6329.219 temperature=475.871 | | Etotal =-8509.229 grad(E)=33.973 E(BOND)=1995.644 E(ANGL)=1500.979 | | E(DIHE)=1512.704 E(IMPR)=186.671 E(VDW )=643.038 E(ELEC)=-14399.075 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=45.912 | | 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)=24.021 E(kin)=32.391 temperature=2.435 | | Etotal =36.550 grad(E)=0.245 E(BOND)=32.898 E(ANGL)=30.651 | | E(DIHE)=10.974 E(IMPR)=2.008 E(VDW )=36.576 E(ELEC)=38.484 | | E(HARM)=0.000 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=4.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2163.925 E(kin)=6330.325 temperature=475.955 | | Etotal =-8494.250 grad(E)=34.018 E(BOND)=1994.861 E(ANGL)=1506.324 | | E(DIHE)=1505.969 E(IMPR)=197.350 E(VDW )=586.881 E(ELEC)=-14333.941 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=44.055 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=80.801 E(kin)=49.874 temperature=3.750 | | Etotal =77.959 grad(E)=0.303 E(BOND)=34.939 E(ANGL)=38.529 | | E(DIHE)=10.253 E(IMPR)=13.945 E(VDW )=49.991 E(ELEC)=70.975 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=4.619 | | 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 480462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2299.386 E(kin)=6364.237 temperature=478.504 | | Etotal =-8663.624 grad(E)=33.183 E(BOND)=1961.772 E(ANGL)=1505.601 | | E(DIHE)=1509.683 E(IMPR)=192.190 E(VDW )=706.916 E(ELEC)=-14580.357 | | E(HARM)=0.000 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=38.934 | | 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)=-2233.341 E(kin)=6327.514 temperature=475.743 | | Etotal =-8560.855 grad(E)=33.939 E(BOND)=1997.391 E(ANGL)=1511.690 | | E(DIHE)=1503.821 E(IMPR)=200.478 E(VDW )=716.833 E(ELEC)=-14540.753 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=46.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.861 E(kin)=43.648 temperature=3.282 | | Etotal =58.638 grad(E)=0.469 E(BOND)=30.735 E(ANGL)=37.218 | | E(DIHE)=5.347 E(IMPR)=8.797 E(VDW )=31.064 E(ELEC)=36.793 | | E(HARM)=0.000 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=7.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2181.279 E(kin)=6329.623 temperature=475.902 | | Etotal =-8510.901 grad(E)=33.998 E(BOND)=1995.493 E(ANGL)=1507.665 | | E(DIHE)=1505.432 E(IMPR)=198.132 E(VDW )=619.369 E(ELEC)=-14385.644 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=44.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=77.608 E(kin)=48.408 temperature=3.640 | | Etotal =79.054 grad(E)=0.354 E(BOND)=33.954 E(ANGL)=38.276 | | E(DIHE)=9.320 E(IMPR)=12.924 E(VDW )=72.677 E(ELEC)=110.164 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=5.697 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 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: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 62 atoms have been selected out of 4462 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : 0.06727 -0.04911 -0.00753 ang. mom. [amu A/ps] : 335641.11487-132945.37345 236054.56366 kin. ener. [Kcal/mol] : 1.86457 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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)=-2725.287 E(kin)=5852.273 temperature=440.012 | | Etotal =-8577.560 grad(E)=32.891 E(BOND)=1937.001 E(ANGL)=1539.560 | | E(DIHE)=1509.683 E(IMPR)=269.066 E(VDW )=706.916 E(ELEC)=-14580.357 | | E(HARM)=0.000 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=38.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2854.574 E(kin)=6037.903 temperature=453.969 | | Etotal =-8892.477 grad(E)=32.388 E(BOND)=1882.275 E(ANGL)=1392.414 | | E(DIHE)=1498.597 E(IMPR)=229.810 E(VDW )=615.857 E(ELEC)=-14561.999 | | E(HARM)=0.000 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=47.500 | | 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)=-2794.323 E(kin)=6004.233 temperature=451.437 | | Etotal =-8798.556 grad(E)=32.673 E(BOND)=1905.229 E(ANGL)=1432.248 | | E(DIHE)=1497.350 E(IMPR)=240.622 E(VDW )=649.152 E(ELEC)=-14566.413 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=40.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.803 E(kin)=41.618 temperature=3.129 | | Etotal =72.168 grad(E)=0.148 E(BOND)=33.883 E(ANGL)=33.951 | | E(DIHE)=10.406 E(IMPR)=12.467 E(VDW )=31.750 E(ELEC)=24.502 | | E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=5.990 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 481174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3071.975 E(kin)=5954.371 temperature=447.688 | | Etotal =-9026.346 grad(E)=32.448 E(BOND)=1891.167 E(ANGL)=1395.866 | | E(DIHE)=1511.402 E(IMPR)=214.959 E(VDW )=667.272 E(ELEC)=-14756.846 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=45.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2950.242 E(kin)=6010.804 temperature=451.931 | | Etotal =-8961.045 grad(E)=32.439 E(BOND)=1890.256 E(ANGL)=1393.174 | | E(DIHE)=1503.263 E(IMPR)=217.908 E(VDW )=667.291 E(ELEC)=-14682.454 | | E(HARM)=0.000 E(CDIH)=3.610 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.010 E(kin)=38.768 temperature=2.915 | | Etotal =71.394 grad(E)=0.182 E(BOND)=36.558 E(ANGL)=24.370 | | E(DIHE)=5.505 E(IMPR)=8.860 E(VDW )=14.596 E(ELEC)=65.416 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=6.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2872.283 E(kin)=6007.518 temperature=451.684 | | Etotal =-8879.801 grad(E)=32.556 E(BOND)=1897.742 E(ANGL)=1412.711 | | E(DIHE)=1500.307 E(IMPR)=229.265 E(VDW )=658.222 E(ELEC)=-14624.434 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=43.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=99.958 E(kin)=40.352 temperature=3.034 | | Etotal =108.413 grad(E)=0.203 E(BOND)=36.032 E(ANGL)=35.426 | | E(DIHE)=8.834 E(IMPR)=15.683 E(VDW )=26.321 E(ELEC)=76.198 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=6.641 | | 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 481918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3067.746 E(kin)=6046.961 temperature=454.650 | | Etotal =-9114.708 grad(E)=32.079 E(BOND)=1865.460 E(ANGL)=1383.951 | | E(DIHE)=1493.746 E(IMPR)=203.666 E(VDW )=580.529 E(ELEC)=-14687.213 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=39.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3064.892 E(kin)=5986.784 temperature=450.125 | | Etotal =-9051.677 grad(E)=32.242 E(BOND)=1876.945 E(ANGL)=1394.202 | | E(DIHE)=1497.047 E(IMPR)=202.764 E(VDW )=675.816 E(ELEC)=-14746.748 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=44.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.833 E(kin)=40.172 temperature=3.020 | | Etotal =38.753 grad(E)=0.180 E(BOND)=30.669 E(ANGL)=23.668 | | E(DIHE)=6.807 E(IMPR)=7.566 E(VDW )=39.305 E(ELEC)=34.244 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=3.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2936.486 E(kin)=6000.607 temperature=451.164 | | Etotal =-8937.093 grad(E)=32.452 E(BOND)=1890.810 E(ANGL)=1406.541 | | E(DIHE)=1499.220 E(IMPR)=220.431 E(VDW )=664.086 E(ELEC)=-14665.205 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=43.489 | | 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 150 steps ----------------------- | E(kin)+E(total)=122.311 E(kin)=41.461 temperature=3.117 | | Etotal =122.069 grad(E)=0.245 E(BOND)=35.710 E(ANGL)=33.159 | | E(DIHE)=8.357 E(IMPR)=18.415 E(VDW )=32.336 E(ELEC)=87.099 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=5.888 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3012.449 E(kin)=6019.032 temperature=452.550 | | Etotal =-9031.482 grad(E)=32.283 E(BOND)=1940.606 E(ANGL)=1381.167 | | E(DIHE)=1485.247 E(IMPR)=208.174 E(VDW )=674.252 E(ELEC)=-14758.878 | | E(HARM)=0.000 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=31.972 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3035.802 E(kin)=5978.031 temperature=449.467 | | Etotal =-9013.833 grad(E)=32.272 E(BOND)=1878.415 E(ANGL)=1420.284 | | E(DIHE)=1481.336 E(IMPR)=212.505 E(VDW )=636.158 E(ELEC)=-14681.264 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=35.437 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.766 E(kin)=42.625 temperature=3.205 | | Etotal =54.504 grad(E)=0.194 E(BOND)=45.268 E(ANGL)=21.181 | | E(DIHE)=8.419 E(IMPR)=13.902 E(VDW )=36.245 E(ELEC)=31.182 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=2.604 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2961.315 E(kin)=5994.963 temperature=450.740 | | Etotal =-8956.278 grad(E)=32.407 E(BOND)=1887.711 E(ANGL)=1409.977 | | E(DIHE)=1494.749 E(IMPR)=218.450 E(VDW )=657.104 E(ELEC)=-14669.220 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=41.476 | | 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 200 steps ----------------------- | E(kin)+E(total)=116.304 E(kin)=42.884 temperature=3.224 | | Etotal =114.116 grad(E)=0.246 E(BOND)=38.697 E(ANGL)=31.180 | | E(DIHE)=11.405 E(IMPR)=17.732 E(VDW )=35.481 E(ELEC)=77.338 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=6.313 | | 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] : -23.99778 14.50050 10.81811 velocity [A/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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 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: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 62 atoms have been selected out of 4462 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : -0.00217 0.03049 0.06266 ang. mom. [amu A/ps] :-142478.89867-191564.93094-161782.93798 kin. ener. [Kcal/mol] : 1.29584 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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)=-3196.205 E(kin)=5737.690 temperature=431.397 | | Etotal =-8933.895 grad(E)=32.080 E(BOND)=1917.872 E(ANGL)=1418.219 | | E(DIHE)=1485.247 E(IMPR)=291.444 E(VDW )=674.252 E(ELEC)=-14758.878 | | E(HARM)=0.000 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=31.972 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3623.962 E(kin)=5724.123 temperature=430.376 | | Etotal =-9348.085 grad(E)=31.388 E(BOND)=1832.585 E(ANGL)=1297.286 | | E(DIHE)=1481.237 E(IMPR)=225.372 E(VDW )=692.896 E(ELEC)=-14932.563 | | E(HARM)=0.000 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=49.894 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3465.570 E(kin)=5705.749 temperature=428.995 | | Etotal =-9171.319 grad(E)=31.741 E(BOND)=1858.312 E(ANGL)=1356.369 | | E(DIHE)=1477.305 E(IMPR)=243.807 E(VDW )=687.693 E(ELEC)=-14838.014 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=40.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.377 E(kin)=43.506 temperature=3.271 | | Etotal =93.963 grad(E)=0.305 E(BOND)=45.824 E(ANGL)=34.779 | | E(DIHE)=5.204 E(IMPR)=15.363 E(VDW )=8.963 E(ELEC)=58.126 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=6.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3765.750 E(kin)=5662.048 temperature=425.709 | | Etotal =-9427.797 grad(E)=31.043 E(BOND)=1881.057 E(ANGL)=1268.343 | | E(DIHE)=1510.482 E(IMPR)=213.613 E(VDW )=780.787 E(ELEC)=-15133.817 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=49.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3723.534 E(kin)=5667.469 temperature=426.117 | | Etotal =-9391.003 grad(E)=31.384 E(BOND)=1823.099 E(ANGL)=1299.713 | | E(DIHE)=1497.688 E(IMPR)=225.473 E(VDW )=736.504 E(ELEC)=-15021.593 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=44.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.759 E(kin)=38.062 temperature=2.862 | | Etotal =41.630 grad(E)=0.285 E(BOND)=39.952 E(ANGL)=28.817 | | E(DIHE)=5.915 E(IMPR)=5.801 E(VDW )=37.828 E(ELEC)=60.968 | | E(HARM)=0.000 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=6.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3594.552 E(kin)=5686.609 temperature=427.556 | | Etotal =-9281.161 grad(E)=31.563 E(BOND)=1840.705 E(ANGL)=1328.041 | | E(DIHE)=1487.496 E(IMPR)=234.640 E(VDW )=712.098 E(ELEC)=-14929.803 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=42.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.999 E(kin)=45.134 temperature=3.393 | | Etotal =131.705 grad(E)=0.345 E(BOND)=46.454 E(ANGL)=42.691 | | E(DIHE)=11.615 E(IMPR)=14.794 E(VDW )=36.760 E(ELEC)=109.422 | | E(HARM)=0.000 E(CDIH)=1.708 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 483803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3917.842 E(kin)=5631.640 temperature=423.423 | | Etotal =-9549.482 grad(E)=31.205 E(BOND)=1875.914 E(ANGL)=1243.351 | | E(DIHE)=1500.331 E(IMPR)=198.004 E(VDW )=772.261 E(ELEC)=-15183.653 | | E(HARM)=0.000 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=42.562 | | 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)=-3842.055 E(kin)=5671.236 temperature=426.400 | | Etotal =-9513.291 grad(E)=31.208 E(BOND)=1817.011 E(ANGL)=1292.841 | | E(DIHE)=1495.966 E(IMPR)=208.816 E(VDW )=778.071 E(ELEC)=-15156.593 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=47.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.859 E(kin)=40.381 temperature=3.036 | | Etotal =74.734 grad(E)=0.346 E(BOND)=48.259 E(ANGL)=31.798 | | E(DIHE)=6.233 E(IMPR)=10.203 E(VDW )=13.830 E(ELEC)=43.921 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=5.271 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3677.053 E(kin)=5681.485 temperature=427.171 | | Etotal =-9358.537 grad(E)=31.445 E(BOND)=1832.807 E(ANGL)=1316.308 | | E(DIHE)=1490.319 E(IMPR)=226.032 E(VDW )=734.089 E(ELEC)=-15005.400 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=44.031 | | 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 150 steps ----------------------- | E(kin)+E(total)=175.113 E(kin)=44.206 temperature=3.324 | | Etotal =159.374 grad(E)=0.383 E(BOND)=48.371 E(ANGL)=42.748 | | E(DIHE)=10.901 E(IMPR)=18.133 E(VDW )=43.952 E(ELEC)=141.615 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=6.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3799.681 E(kin)=5664.681 temperature=425.907 | | Etotal =-9464.362 grad(E)=31.288 E(BOND)=1899.846 E(ANGL)=1264.813 | | E(DIHE)=1482.676 E(IMPR)=216.388 E(VDW )=755.904 E(ELEC)=-15140.471 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=52.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3864.009 E(kin)=5639.026 temperature=423.978 | | Etotal =-9503.035 grad(E)=31.168 E(BOND)=1811.747 E(ANGL)=1305.027 | | E(DIHE)=1485.633 E(IMPR)=219.159 E(VDW )=760.073 E(ELEC)=-15129.342 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=41.585 | | 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 50 steps ----------------------- | E(kin)+E(total)=54.711 E(kin)=40.195 temperature=3.022 | | Etotal =66.490 grad(E)=0.217 E(BOND)=47.562 E(ANGL)=34.066 | | E(DIHE)=4.024 E(IMPR)=10.332 E(VDW )=19.435 E(ELEC)=51.013 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=4.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3723.792 E(kin)=5670.870 temperature=426.373 | | Etotal =-9394.662 grad(E)=31.375 E(BOND)=1827.542 E(ANGL)=1313.487 | | E(DIHE)=1489.148 E(IMPR)=224.314 E(VDW )=740.585 E(ELEC)=-15036.385 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=43.420 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.070 E(kin)=46.984 temperature=3.533 | | Etotal =155.146 grad(E)=0.369 E(BOND)=49.025 E(ANGL)=41.043 | | E(DIHE)=9.864 E(IMPR)=16.797 E(VDW )=40.864 E(ELEC)=136.279 | | E(HARM)=0.000 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=6.361 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 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: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 62 atoms have been selected out of 4462 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : 0.05334 0.00337 -0.01794 ang. mom. [amu A/ps] :-158545.28523 50940.98171-216017.27485 kin. ener. [Kcal/mol] : 0.84745 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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)=-4020.303 E(kin)=5348.892 temperature=402.164 | | Etotal =-9369.196 grad(E)=31.124 E(BOND)=1877.166 E(ANGL)=1296.104 | | E(DIHE)=1482.676 E(IMPR)=302.943 E(VDW )=755.904 E(ELEC)=-15140.471 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=52.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4392.506 E(kin)=5350.877 temperature=402.313 | | Etotal =-9743.383 grad(E)=30.559 E(BOND)=1794.112 E(ANGL)=1221.701 | | E(DIHE)=1485.558 E(IMPR)=221.797 E(VDW )=743.587 E(ELEC)=-15250.830 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=37.578 | | 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)=-4278.829 E(kin)=5365.696 temperature=403.428 | | Etotal =-9644.525 grad(E)=30.865 E(BOND)=1753.787 E(ANGL)=1271.877 | | E(DIHE)=1490.171 E(IMPR)=240.840 E(VDW )=726.035 E(ELEC)=-15175.800 | | E(HARM)=0.000 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=46.825 | | 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)=128.485 E(kin)=52.000 temperature=3.910 | | Etotal =107.802 grad(E)=0.303 E(BOND)=50.265 E(ANGL)=29.578 | | E(DIHE)=6.255 E(IMPR)=14.440 E(VDW )=30.952 E(ELEC)=72.383 | | E(HARM)=0.000 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=5.830 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4516.173 E(kin)=5352.023 temperature=402.400 | | Etotal =-9868.196 grad(E)=30.268 E(BOND)=1755.751 E(ANGL)=1256.846 | | E(DIHE)=1501.681 E(IMPR)=216.666 E(VDW )=874.981 E(ELEC)=-15516.598 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=38.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4447.306 E(kin)=5335.797 temperature=401.180 | | Etotal =-9783.104 grad(E)=30.615 E(BOND)=1733.150 E(ANGL)=1240.212 | | E(DIHE)=1499.104 E(IMPR)=230.511 E(VDW )=790.511 E(ELEC)=-15322.513 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=43.785 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.626 E(kin)=35.823 temperature=2.693 | | Etotal =46.798 grad(E)=0.205 E(BOND)=51.346 E(ANGL)=24.390 | | E(DIHE)=8.088 E(IMPR)=9.504 E(VDW )=39.004 E(ELEC)=92.479 | | E(HARM)=0.000 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=3.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4363.068 E(kin)=5350.747 temperature=402.304 | | Etotal =-9713.814 grad(E)=30.740 E(BOND)=1743.468 E(ANGL)=1256.045 | | E(DIHE)=1494.638 E(IMPR)=235.675 E(VDW )=758.273 E(ELEC)=-15249.156 | | E(HARM)=0.000 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=45.305 | | 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 100 steps ----------------------- | E(kin)+E(total)=125.655 E(kin)=47.086 temperature=3.540 | | Etotal =108.198 grad(E)=0.287 E(BOND)=51.846 E(ANGL)=31.394 | | E(DIHE)=8.498 E(IMPR)=13.270 E(VDW )=47.738 E(ELEC)=110.802 | | E(HARM)=0.000 E(CDIH)=1.174 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 | ------------------------------------------------------------------------------- NBONDS: found 486235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4665.154 E(kin)=5324.997 temperature=400.368 | | Etotal =-9990.151 grad(E)=30.024 E(BOND)=1745.124 E(ANGL)=1201.886 | | E(DIHE)=1500.282 E(IMPR)=227.367 E(VDW )=784.776 E(ELEC)=-15494.134 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=44.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4581.148 E(kin)=5337.284 temperature=401.291 | | Etotal =-9918.432 grad(E)=30.409 E(BOND)=1730.107 E(ANGL)=1232.778 | | E(DIHE)=1496.528 E(IMPR)=221.640 E(VDW )=811.716 E(ELEC)=-15457.419 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=43.577 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.707 E(kin)=32.795 temperature=2.466 | | Etotal =60.039 grad(E)=0.281 E(BOND)=45.941 E(ANGL)=27.117 | | E(DIHE)=3.119 E(IMPR)=10.360 E(VDW )=30.291 E(ELEC)=40.340 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=6.077 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4435.761 E(kin)=5346.259 temperature=401.966 | | Etotal =-9782.020 grad(E)=30.629 E(BOND)=1739.015 E(ANGL)=1248.289 | | E(DIHE)=1495.268 E(IMPR)=230.997 E(VDW )=776.087 E(ELEC)=-15318.577 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=44.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.938 E(kin)=43.323 temperature=3.257 | | Etotal =135.315 grad(E)=0.325 E(BOND)=50.350 E(ANGL)=31.976 | | E(DIHE)=7.224 E(IMPR)=14.034 E(VDW )=49.597 E(ELEC)=135.520 | | E(HARM)=0.000 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=5.575 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4600.532 E(kin)=5308.737 temperature=399.145 | | Etotal =-9909.268 grad(E)=30.606 E(BOND)=1718.805 E(ANGL)=1281.586 | | E(DIHE)=1493.858 E(IMPR)=219.714 E(VDW )=779.252 E(ELEC)=-15462.165 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=54.229 | | 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)=-4639.907 E(kin)=5313.118 temperature=399.474 | | Etotal =-9953.025 grad(E)=30.294 E(BOND)=1711.638 E(ANGL)=1256.836 | | E(DIHE)=1490.507 E(IMPR)=227.204 E(VDW )=774.910 E(ELEC)=-15465.507 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=48.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.798 E(kin)=26.500 temperature=1.992 | | Etotal =33.169 grad(E)=0.223 E(BOND)=43.428 E(ANGL)=24.461 | | E(DIHE)=8.796 E(IMPR)=7.360 E(VDW )=15.817 E(ELEC)=34.257 | | E(HARM)=0.000 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=5.375 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4486.797 E(kin)=5337.974 temperature=401.343 | | Etotal =-9824.771 grad(E)=30.546 E(BOND)=1732.170 E(ANGL)=1250.426 | | E(DIHE)=1494.078 E(IMPR)=230.049 E(VDW )=775.793 E(ELEC)=-15355.310 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=45.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.938 E(kin)=42.298 temperature=3.180 | | Etotal =139.609 grad(E)=0.336 E(BOND)=50.134 E(ANGL)=30.498 | | E(DIHE)=7.920 E(IMPR)=12.805 E(VDW )=43.677 E(ELEC)=134.594 | | E(HARM)=0.000 E(CDIH)=1.478 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 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: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 62 atoms have been selected out of 4462 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : -0.03708 -0.02824 0.02997 ang. mom. [amu A/ps] :-144851.00757-198708.61168-115281.18564 kin. ener. [Kcal/mol] : 0.81868 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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)=-4787.180 E(kin)=5019.626 temperature=377.408 | | Etotal =-9806.806 grad(E)=30.540 E(BOND)=1701.128 E(ANGL)=1313.840 | | E(DIHE)=1493.858 E(IMPR)=307.600 E(VDW )=779.252 E(ELEC)=-15462.165 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=54.229 | | 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 489729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5300.564 E(kin)=4986.697 temperature=374.932 | | Etotal =-10287.261 grad(E)=29.820 E(BOND)=1668.715 E(ANGL)=1194.841 | | E(DIHE)=1504.302 E(IMPR)=235.030 E(VDW )=850.921 E(ELEC)=-15792.888 | | E(HARM)=0.000 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=49.883 | | 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)=-5068.334 E(kin)=5050.751 temperature=379.748 | | Etotal =-10119.085 grad(E)=29.837 E(BOND)=1656.548 E(ANGL)=1216.435 | | E(DIHE)=1488.130 E(IMPR)=260.683 E(VDW )=765.658 E(ELEC)=-15553.934 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=44.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.472 E(kin)=35.543 temperature=2.672 | | Etotal =146.088 grad(E)=0.406 E(BOND)=56.325 E(ANGL)=41.682 | | E(DIHE)=6.140 E(IMPR)=17.253 E(VDW )=29.850 E(ELEC)=91.710 | | E(HARM)=0.000 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=6.697 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 490569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5346.528 E(kin)=4954.488 temperature=372.510 | | Etotal =-10301.016 grad(E)=29.528 E(BOND)=1697.969 E(ANGL)=1186.476 | | E(DIHE)=1511.895 E(IMPR)=229.067 E(VDW )=863.892 E(ELEC)=-15842.530 | | E(HARM)=0.000 E(CDIH)=6.585 E(NCS )=0.000 E(NOE )=45.629 | | 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)=-5327.713 E(kin)=4991.022 temperature=375.257 | | Etotal =-10318.735 grad(E)=29.493 E(BOND)=1633.380 E(ANGL)=1174.079 | | E(DIHE)=1501.684 E(IMPR)=234.423 E(VDW )=871.166 E(ELEC)=-15785.155 | | E(HARM)=0.000 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=49.018 | | 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)=15.638 E(kin)=28.976 temperature=2.179 | | Etotal =32.171 grad(E)=0.280 E(BOND)=54.655 E(ANGL)=25.257 | | E(DIHE)=5.772 E(IMPR)=11.881 E(VDW )=16.485 E(ELEC)=63.942 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=5.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5198.024 E(kin)=5020.886 temperature=377.503 | | Etotal =-10218.910 grad(E)=29.665 E(BOND)=1644.964 E(ANGL)=1195.257 | | E(DIHE)=1494.907 E(IMPR)=247.553 E(VDW )=818.412 E(ELEC)=-15669.544 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=46.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.014 E(kin)=44.084 temperature=3.314 | | Etotal =145.442 grad(E)=0.389 E(BOND)=56.692 E(ANGL)=40.450 | | E(DIHE)=9.024 E(IMPR)=19.794 E(VDW )=58.003 E(ELEC)=140.055 | | E(HARM)=0.000 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=6.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5458.055 E(kin)=5036.212 temperature=378.655 | | Etotal =-10494.267 grad(E)=29.230 E(BOND)=1689.937 E(ANGL)=1165.832 | | E(DIHE)=1509.096 E(IMPR)=213.763 E(VDW )=858.592 E(ELEC)=-15983.824 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=49.411 | | 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)=-5378.782 E(kin)=5003.895 temperature=376.225 | | Etotal =-10382.677 grad(E)=29.433 E(BOND)=1629.021 E(ANGL)=1177.245 | | E(DIHE)=1504.314 E(IMPR)=232.081 E(VDW )=860.543 E(ELEC)=-15833.681 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=45.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.792 E(kin)=26.397 temperature=1.985 | | Etotal =52.348 grad(E)=0.160 E(BOND)=56.278 E(ANGL)=18.372 | | E(DIHE)=7.826 E(IMPR)=17.059 E(VDW )=18.794 E(ELEC)=55.142 | | E(HARM)=0.000 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=4.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5258.277 E(kin)=5015.222 temperature=377.077 | | Etotal =-10273.499 grad(E)=29.588 E(BOND)=1639.650 E(ANGL)=1189.253 | | E(DIHE)=1498.043 E(IMPR)=242.395 E(VDW )=832.456 E(ELEC)=-15724.257 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=46.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.648 E(kin)=39.900 temperature=3.000 | | Etotal =144.830 grad(E)=0.348 E(BOND)=57.052 E(ANGL)=35.713 | | E(DIHE)=9.715 E(IMPR)=20.283 E(VDW )=52.489 E(ELEC)=141.695 | | E(HARM)=0.000 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=5.879 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 494260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5545.934 E(kin)=4980.326 temperature=374.453 | | Etotal =-10526.260 grad(E)=29.321 E(BOND)=1714.453 E(ANGL)=1159.736 | | E(DIHE)=1497.661 E(IMPR)=237.594 E(VDW )=908.281 E(ELEC)=-16103.293 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=56.478 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5533.232 E(kin)=4996.963 temperature=375.704 | | Etotal =-10530.194 grad(E)=29.198 E(BOND)=1616.665 E(ANGL)=1180.284 | | E(DIHE)=1502.078 E(IMPR)=234.089 E(VDW )=877.341 E(ELEC)=-15989.120 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=46.031 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.136 E(kin)=27.489 temperature=2.067 | | Etotal =29.219 grad(E)=0.166 E(BOND)=56.967 E(ANGL)=26.040 | | E(DIHE)=5.275 E(IMPR)=9.060 E(VDW )=22.019 E(ELEC)=54.880 | | E(HARM)=0.000 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=5.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5327.015 E(kin)=5010.658 temperature=376.734 | | Etotal =-10337.673 grad(E)=29.490 E(BOND)=1633.903 E(ANGL)=1187.011 | | E(DIHE)=1499.052 E(IMPR)=240.319 E(VDW )=843.677 E(ELEC)=-15790.472 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=46.096 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.593 E(kin)=38.019 temperature=2.858 | | Etotal =168.226 grad(E)=0.356 E(BOND)=57.892 E(ANGL)=33.781 | | E(DIHE)=8.988 E(IMPR)=18.493 E(VDW )=50.649 E(ELEC)=170.190 | | E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=5.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 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: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 62 atoms have been selected out of 4462 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : -0.01761 0.01718 0.04191 ang. mom. [amu A/ps] :-122153.31138-251766.65242 53039.26305 kin. ener. [Kcal/mol] : 0.62965 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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)=-5811.318 E(kin)=4609.484 temperature=346.571 | | Etotal =-10420.803 grad(E)=29.292 E(BOND)=1695.098 E(ANGL)=1189.511 | | E(DIHE)=1497.661 E(IMPR)=332.632 E(VDW )=908.281 E(ELEC)=-16103.293 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=56.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6009.135 E(kin)=4662.093 temperature=350.526 | | Etotal =-10671.228 grad(E)=28.465 E(BOND)=1626.620 E(ANGL)=1130.380 | | E(DIHE)=1510.526 E(IMPR)=225.991 E(VDW )=765.136 E(ELEC)=-15976.510 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=41.629 | | 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)=-5947.392 E(kin)=4679.659 temperature=351.847 | | Etotal =-10627.051 grad(E)=28.735 E(BOND)=1590.123 E(ANGL)=1149.666 | | E(DIHE)=1498.304 E(IMPR)=239.155 E(VDW )=854.020 E(ELEC)=-16009.711 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=49.052 | | 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)=74.607 E(kin)=37.117 temperature=2.791 | | Etotal =67.585 grad(E)=0.264 E(BOND)=54.302 E(ANGL)=25.035 | | E(DIHE)=5.903 E(IMPR)=24.432 E(VDW )=41.133 E(ELEC)=65.412 | | E(HARM)=0.000 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=4.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6127.724 E(kin)=4613.807 temperature=346.896 | | Etotal =-10741.531 grad(E)=28.378 E(BOND)=1613.682 E(ANGL)=1093.715 | | E(DIHE)=1497.906 E(IMPR)=218.434 E(VDW )=882.524 E(ELEC)=-16097.342 | | E(HARM)=0.000 E(CDIH)=0.946 E(NCS )=0.000 E(NOE )=48.602 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6092.056 E(kin)=4668.111 temperature=350.979 | | Etotal =-10760.167 grad(E)=28.488 E(BOND)=1568.267 E(ANGL)=1101.451 | | E(DIHE)=1501.419 E(IMPR)=226.200 E(VDW )=819.945 E(ELEC)=-16028.323 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=47.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.778 E(kin)=33.211 temperature=2.497 | | Etotal =49.939 grad(E)=0.190 E(BOND)=55.880 E(ANGL)=21.539 | | E(DIHE)=4.311 E(IMPR)=6.921 E(VDW )=28.662 E(ELEC)=74.965 | | E(HARM)=0.000 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=6.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6019.724 E(kin)=4673.885 temperature=351.413 | | Etotal =-10693.609 grad(E)=28.611 E(BOND)=1579.195 E(ANGL)=1125.558 | | E(DIHE)=1499.861 E(IMPR)=232.677 E(VDW )=836.983 E(ELEC)=-16019.017 | | E(HARM)=0.000 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=48.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=96.197 E(kin)=35.689 temperature=2.683 | | Etotal =89.223 grad(E)=0.261 E(BOND)=56.170 E(ANGL)=33.564 | | E(DIHE)=5.399 E(IMPR)=19.088 E(VDW )=39.332 E(ELEC)=70.964 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=5.897 | | 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 496856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6263.064 E(kin)=4639.612 temperature=348.836 | | Etotal =-10902.675 grad(E)=28.420 E(BOND)=1609.854 E(ANGL)=1075.535 | | E(DIHE)=1488.030 E(IMPR)=244.825 E(VDW )=865.545 E(ELEC)=-16242.904 | | E(HARM)=0.000 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=51.561 | | 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)=-6162.029 E(kin)=4673.783 temperature=351.405 | | Etotal =-10835.812 grad(E)=28.378 E(BOND)=1563.995 E(ANGL)=1106.953 | | E(DIHE)=1492.483 E(IMPR)=222.228 E(VDW )=913.112 E(ELEC)=-16188.428 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=51.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.993 E(kin)=31.590 temperature=2.375 | | Etotal =75.117 grad(E)=0.273 E(BOND)=55.260 E(ANGL)=26.785 | | E(DIHE)=4.436 E(IMPR)=10.965 E(VDW )=31.748 E(ELEC)=58.213 | | E(HARM)=0.000 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=2.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6067.159 E(kin)=4673.851 temperature=351.410 | | Etotal =-10741.010 grad(E)=28.533 E(BOND)=1574.128 E(ANGL)=1119.356 | | E(DIHE)=1497.402 E(IMPR)=229.194 E(VDW )=862.359 E(ELEC)=-16075.487 | | E(HARM)=0.000 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=49.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.318 E(kin)=34.377 temperature=2.585 | | Etotal =108.082 grad(E)=0.287 E(BOND)=56.326 E(ANGL)=32.666 | | E(DIHE)=6.171 E(IMPR)=17.529 E(VDW )=51.529 E(ELEC)=104.234 | | E(HARM)=0.000 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=5.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6312.543 E(kin)=4677.668 temperature=351.697 | | Etotal =-10990.211 grad(E)=28.272 E(BOND)=1619.696 E(ANGL)=1089.362 | | E(DIHE)=1481.786 E(IMPR)=226.172 E(VDW )=922.067 E(ELEC)=-16372.456 | | E(HARM)=0.000 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=41.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6285.089 E(kin)=4662.153 temperature=350.531 | | Etotal =-10947.242 grad(E)=28.191 E(BOND)=1559.414 E(ANGL)=1078.853 | | E(DIHE)=1483.061 E(IMPR)=242.784 E(VDW )=901.425 E(ELEC)=-16258.852 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=42.782 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.546 E(kin)=27.446 temperature=2.064 | | Etotal =32.117 grad(E)=0.301 E(BOND)=53.035 E(ANGL)=25.801 | | E(DIHE)=4.430 E(IMPR)=6.541 E(VDW )=14.014 E(ELEC)=57.105 | | E(HARM)=0.000 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=6.067 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6121.641 E(kin)=4670.927 temperature=351.190 | | Etotal =-10792.568 grad(E)=28.448 E(BOND)=1570.450 E(ANGL)=1109.231 | | E(DIHE)=1493.817 E(IMPR)=232.592 E(VDW )=872.126 E(ELEC)=-16121.328 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=47.721 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.842 E(kin)=33.171 temperature=2.494 | | Etotal =130.361 grad(E)=0.326 E(BOND)=55.886 E(ANGL)=35.698 | | E(DIHE)=8.487 E(IMPR)=16.606 E(VDW )=48.236 E(ELEC)=123.563 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=6.172 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 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: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 62 atoms have been selected out of 4462 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : 0.03882 0.00466 -0.01208 ang. mom. [amu A/ps] :-241234.46268 382657.51700-226355.94838 kin. ener. [Kcal/mol] : 0.44654 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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)=-6456.890 E(kin)=4431.965 temperature=333.224 | | Etotal =-10888.855 grad(E)=28.313 E(BOND)=1601.874 E(ANGL)=1118.072 | | E(DIHE)=1481.786 E(IMPR)=316.641 E(VDW )=922.067 E(ELEC)=-16372.456 | | E(HARM)=0.000 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=41.644 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 501175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6894.350 E(kin)=4333.402 temperature=325.813 | | Etotal =-11227.752 grad(E)=27.573 E(BOND)=1557.992 E(ANGL)=1030.482 | | E(DIHE)=1489.955 E(IMPR)=218.792 E(VDW )=900.806 E(ELEC)=-16477.474 | | E(HARM)=0.000 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=50.414 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6741.827 E(kin)=4374.575 temperature=328.909 | | Etotal =-11116.402 grad(E)=27.629 E(BOND)=1519.712 E(ANGL)=1054.818 | | E(DIHE)=1482.504 E(IMPR)=240.354 E(VDW )=910.677 E(ELEC)=-16372.257 | | E(HARM)=0.000 E(CDIH)=2.929 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.351 E(kin)=40.801 temperature=3.068 | | Etotal =91.638 grad(E)=0.237 E(BOND)=41.066 E(ANGL)=29.539 | | E(DIHE)=5.423 E(IMPR)=16.216 E(VDW )=12.120 E(ELEC)=49.623 | | E(HARM)=0.000 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=6.232 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 500266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7063.278 E(kin)=4341.281 temperature=326.405 | | Etotal =-11404.559 grad(E)=27.424 E(BOND)=1527.652 E(ANGL)=1029.921 | | E(DIHE)=1482.531 E(IMPR)=201.403 E(VDW )=986.990 E(ELEC)=-16679.619 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=42.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6994.417 E(kin)=4343.850 temperature=326.599 | | Etotal =-11338.267 grad(E)=27.251 E(BOND)=1498.394 E(ANGL)=1033.514 | | E(DIHE)=1486.181 E(IMPR)=206.508 E(VDW )=986.324 E(ELEC)=-16600.345 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=47.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.212 E(kin)=24.353 temperature=1.831 | | Etotal =49.195 grad(E)=0.250 E(BOND)=32.810 E(ANGL)=14.385 | | E(DIHE)=6.028 E(IMPR)=11.091 E(VDW )=33.175 E(ELEC)=65.807 | | E(HARM)=0.000 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=4.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6868.122 E(kin)=4359.213 temperature=327.754 | | Etotal =-11227.335 grad(E)=27.440 E(BOND)=1509.053 E(ANGL)=1044.166 | | E(DIHE)=1484.343 E(IMPR)=223.431 E(VDW )=948.500 E(ELEC)=-16486.301 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=46.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.536 E(kin)=36.945 temperature=2.778 | | Etotal =133.097 grad(E)=0.308 E(BOND)=38.666 E(ANGL)=25.558 | | E(DIHE)=6.021 E(IMPR)=21.895 E(VDW )=45.325 E(ELEC)=128.072 | | E(HARM)=0.000 E(CDIH)=1.401 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 | ------------------------------------------------------------------------------- NBONDS: found 500782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7003.887 E(kin)=4275.841 temperature=321.485 | | Etotal =-11279.728 grad(E)=27.518 E(BOND)=1545.067 E(ANGL)=1051.731 | | E(DIHE)=1499.773 E(IMPR)=189.366 E(VDW )=983.004 E(ELEC)=-16602.924 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=52.088 | | 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)=-7047.421 E(kin)=4313.397 temperature=324.309 | | Etotal =-11360.817 grad(E)=27.165 E(BOND)=1495.771 E(ANGL)=1018.153 | | E(DIHE)=1491.949 E(IMPR)=198.275 E(VDW )=1021.298 E(ELEC)=-16639.869 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=50.824 | | 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)=22.111 E(kin)=24.426 temperature=1.837 | | Etotal =36.411 grad(E)=0.318 E(BOND)=35.672 E(ANGL)=27.357 | | E(DIHE)=5.662 E(IMPR)=9.169 E(VDW )=19.910 E(ELEC)=36.870 | | E(HARM)=0.000 E(CDIH)=1.490 E(NCS )=0.000 E(NOE )=5.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6927.888 E(kin)=4343.941 temperature=326.605 | | Etotal =-11271.829 grad(E)=27.348 E(BOND)=1504.626 E(ANGL)=1035.495 | | E(DIHE)=1486.878 E(IMPR)=215.046 E(VDW )=972.766 E(ELEC)=-16537.491 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=47.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.407 E(kin)=39.690 temperature=2.984 | | Etotal =127.324 grad(E)=0.337 E(BOND)=38.211 E(ANGL)=28.902 | | E(DIHE)=6.907 E(IMPR)=22.096 E(VDW )=51.763 E(ELEC)=128.953 | | E(HARM)=0.000 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=5.782 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 501643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7026.978 E(kin)=4359.745 temperature=327.794 | | Etotal =-11386.722 grad(E)=26.986 E(BOND)=1521.556 E(ANGL)=1002.473 | | E(DIHE)=1486.762 E(IMPR)=196.622 E(VDW )=937.788 E(ELEC)=-16579.999 | | E(HARM)=0.000 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=46.877 | | 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)=-7015.369 E(kin)=4327.024 temperature=325.334 | | Etotal =-11342.393 grad(E)=27.221 E(BOND)=1493.074 E(ANGL)=1035.711 | | E(DIHE)=1490.795 E(IMPR)=204.543 E(VDW )=904.109 E(ELEC)=-16521.640 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=48.899 | | 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)=7.670 E(kin)=23.613 temperature=1.775 | | Etotal =26.418 grad(E)=0.336 E(BOND)=35.207 E(ANGL)=28.348 | | E(DIHE)=7.652 E(IMPR)=10.305 E(VDW )=25.175 E(ELEC)=32.367 | | E(HARM)=0.000 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=6.986 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6949.758 E(kin)=4339.711 temperature=326.287 | | Etotal =-11289.470 grad(E)=27.316 E(BOND)=1501.738 E(ANGL)=1035.549 | | E(DIHE)=1487.857 E(IMPR)=212.420 E(VDW )=955.602 E(ELEC)=-16533.528 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=48.124 | | 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 200 steps ----------------------- | E(kin)+E(total)=137.370 E(kin)=37.075 temperature=2.788 | | Etotal =115.181 grad(E)=0.342 E(BOND)=37.815 E(ANGL)=28.765 | | E(DIHE)=7.301 E(IMPR)=20.332 E(VDW )=55.243 E(ELEC)=113.052 | | E(HARM)=0.000 E(CDIH)=1.401 E(NCS )=0.000 E(NOE )=6.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 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: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 62 atoms have been selected out of 4462 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : -0.02727 0.00476 -0.03780 ang. mom. [amu A/ps] : -12423.60431 9553.83054 45278.04722 kin. ener. [Kcal/mol] : 0.58510 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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)=-7362.180 E(kin)=3937.101 temperature=296.017 | | Etotal =-11299.281 grad(E)=27.103 E(BOND)=1505.297 E(ANGL)=1029.283 | | E(DIHE)=1486.762 E(IMPR)=273.512 E(VDW )=937.788 E(ELEC)=-16579.999 | | E(HARM)=0.000 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=46.877 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 502742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7686.773 E(kin)=4065.686 temperature=305.684 | | Etotal =-11752.459 grad(E)=25.845 E(BOND)=1422.296 E(ANGL)=937.669 | | E(DIHE)=1493.817 E(IMPR)=180.368 E(VDW )=987.113 E(ELEC)=-16821.664 | | E(HARM)=0.000 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=46.536 | | 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)=-7526.174 E(kin)=4031.812 temperature=303.138 | | Etotal =-11557.987 grad(E)=26.545 E(BOND)=1435.895 E(ANGL)=983.009 | | E(DIHE)=1496.940 E(IMPR)=212.855 E(VDW )=948.408 E(ELEC)=-16684.332 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=47.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.810 E(kin)=29.533 temperature=2.220 | | Etotal =105.932 grad(E)=0.256 E(BOND)=31.237 E(ANGL)=18.133 | | E(DIHE)=7.201 E(IMPR)=21.939 E(VDW )=27.007 E(ELEC)=94.348 | | E(HARM)=0.000 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=3.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7754.432 E(kin)=3979.519 temperature=299.206 | | Etotal =-11733.951 grad(E)=26.311 E(BOND)=1470.119 E(ANGL)=960.145 | | E(DIHE)=1503.659 E(IMPR)=195.497 E(VDW )=1180.446 E(ELEC)=-17085.292 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=39.671 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7720.093 E(kin)=3997.198 temperature=300.535 | | Etotal =-11717.291 grad(E)=26.250 E(BOND)=1421.695 E(ANGL)=957.555 | | E(DIHE)=1501.946 E(IMPR)=192.780 E(VDW )=1054.101 E(ELEC)=-16892.388 | | E(HARM)=0.000 E(CDIH)=1.870 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.437 E(kin)=33.628 temperature=2.528 | | Etotal =47.076 grad(E)=0.223 E(BOND)=29.146 E(ANGL)=20.807 | | E(DIHE)=8.685 E(IMPR)=10.910 E(VDW )=58.479 E(ELEC)=105.978 | | E(HARM)=0.000 E(CDIH)=1.295 E(NCS )=0.000 E(NOE )=6.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7623.134 E(kin)=4014.505 temperature=301.836 | | Etotal =-11637.639 grad(E)=26.397 E(BOND)=1428.795 E(ANGL)=970.282 | | E(DIHE)=1499.443 E(IMPR)=202.817 E(VDW )=1001.255 E(ELEC)=-16788.360 | | E(HARM)=0.000 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=46.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.585 E(kin)=36.070 temperature=2.712 | | Etotal =114.295 grad(E)=0.282 E(BOND)=31.033 E(ANGL)=23.299 | | E(DIHE)=8.361 E(IMPR)=20.023 E(VDW )=69.767 E(ELEC)=144.528 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=5.598 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 505482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7830.016 E(kin)=4001.254 temperature=300.840 | | Etotal =-11831.270 grad(E)=26.200 E(BOND)=1415.445 E(ANGL)=945.465 | | E(DIHE)=1485.969 E(IMPR)=200.212 E(VDW )=1135.717 E(ELEC)=-17075.569 | | E(HARM)=0.000 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=58.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7800.868 E(kin)=4000.081 temperature=300.752 | | Etotal =-11800.949 grad(E)=26.116 E(BOND)=1416.377 E(ANGL)=940.455 | | E(DIHE)=1492.423 E(IMPR)=204.405 E(VDW )=1109.611 E(ELEC)=-17019.212 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=52.090 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.173 E(kin)=22.577 temperature=1.697 | | Etotal =31.735 grad(E)=0.135 E(BOND)=23.377 E(ANGL)=17.686 | | E(DIHE)=6.451 E(IMPR)=11.877 E(VDW )=40.402 E(ELEC)=34.514 | | E(HARM)=0.000 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=5.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7682.378 E(kin)=4009.697 temperature=301.475 | | Etotal =-11692.076 grad(E)=26.304 E(BOND)=1424.656 E(ANGL)=960.340 | | E(DIHE)=1497.103 E(IMPR)=203.346 E(VDW )=1037.374 E(ELEC)=-16865.311 | | E(HARM)=0.000 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=48.235 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.717 E(kin)=32.917 temperature=2.475 | | Etotal =122.357 grad(E)=0.276 E(BOND)=29.299 E(ANGL)=25.766 | | E(DIHE)=8.452 E(IMPR)=17.744 E(VDW )=79.988 E(ELEC)=161.757 | | E(HARM)=0.000 E(CDIH)=1.447 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 | ------------------------------------------------------------------------------- NBONDS: found 506847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7953.052 E(kin)=4001.519 temperature=300.860 | | Etotal =-11954.571 grad(E)=25.960 E(BOND)=1439.862 E(ANGL)=895.574 | | E(DIHE)=1485.803 E(IMPR)=195.139 E(VDW )=1086.038 E(ELEC)=-17108.356 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=48.931 | | 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)=-7902.547 E(kin)=4005.298 temperature=301.144 | | Etotal =-11907.845 grad(E)=25.954 E(BOND)=1407.961 E(ANGL)=935.613 | | E(DIHE)=1487.816 E(IMPR)=196.374 E(VDW )=1109.261 E(ELEC)=-17093.050 | | E(HARM)=0.000 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=46.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.414 E(kin)=22.805 temperature=1.715 | | Etotal =38.303 grad(E)=0.196 E(BOND)=22.425 E(ANGL)=17.724 | | E(DIHE)=4.357 E(IMPR)=7.781 E(VDW )=21.881 E(ELEC)=32.489 | | E(HARM)=0.000 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=5.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7737.420 E(kin)=4008.597 temperature=301.392 | | Etotal =-11746.018 grad(E)=26.216 E(BOND)=1420.482 E(ANGL)=954.158 | | E(DIHE)=1494.781 E(IMPR)=201.603 E(VDW )=1055.345 E(ELEC)=-16922.245 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=47.750 | | 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 200 steps ----------------------- | E(kin)+E(total)=150.375 E(kin)=30.762 temperature=2.313 | | Etotal =142.564 grad(E)=0.300 E(BOND)=28.667 E(ANGL)=26.288 | | E(DIHE)=8.631 E(IMPR)=16.137 E(VDW )=76.729 E(ELEC)=172.083 | | E(HARM)=0.000 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=6.126 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 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: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 62 atoms have been selected out of 4462 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : -0.01807 0.00301 0.01036 ang. mom. [amu A/ps] : -25631.60879-260357.78427 80814.25971 kin. ener. [Kcal/mol] : 0.11805 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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)=-8210.552 E(kin)=3666.982 temperature=275.707 | | Etotal =-11877.534 grad(E)=26.139 E(BOND)=1424.382 E(ANGL)=921.231 | | E(DIHE)=1485.803 E(IMPR)=261.998 E(VDW )=1086.038 E(ELEC)=-17108.356 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=48.931 | | 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 508987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8590.365 E(kin)=3664.448 temperature=275.517 | | Etotal =-12254.814 grad(E)=25.381 E(BOND)=1393.851 E(ANGL)=864.811 | | E(DIHE)=1478.692 E(IMPR)=205.483 E(VDW )=1131.602 E(ELEC)=-17389.339 | | E(HARM)=0.000 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=59.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8438.324 E(kin)=3704.235 temperature=278.508 | | Etotal =-12142.559 grad(E)=25.614 E(BOND)=1372.835 E(ANGL)=917.207 | | E(DIHE)=1483.565 E(IMPR)=212.016 E(VDW )=1067.614 E(ELEC)=-17245.947 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=48.408 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.245 E(kin)=35.632 temperature=2.679 | | Etotal =111.511 grad(E)=0.285 E(BOND)=29.221 E(ANGL)=25.334 | | E(DIHE)=7.134 E(IMPR)=15.442 E(VDW )=35.710 E(ELEC)=106.357 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=7.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8644.790 E(kin)=3650.777 temperature=274.489 | | Etotal =-12295.567 grad(E)=25.528 E(BOND)=1383.599 E(ANGL)=894.403 | | E(DIHE)=1497.859 E(IMPR)=192.081 E(VDW )=1146.550 E(ELEC)=-17461.501 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=48.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8627.141 E(kin)=3664.173 temperature=275.496 | | Etotal =-12291.314 grad(E)=25.334 E(BOND)=1355.495 E(ANGL)=890.492 | | E(DIHE)=1487.847 E(IMPR)=199.290 E(VDW )=1111.667 E(ELEC)=-17395.365 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=56.647 | | 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)=20.888 E(kin)=26.243 temperature=1.973 | | Etotal =29.772 grad(E)=0.171 E(BOND)=28.868 E(ANGL)=15.984 | | E(DIHE)=4.799 E(IMPR)=9.008 E(VDW )=25.548 E(ELEC)=35.501 | | E(HARM)=0.000 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=5.132 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8532.732 E(kin)=3684.204 temperature=277.002 | | Etotal =-12216.937 grad(E)=25.474 E(BOND)=1364.165 E(ANGL)=903.849 | | E(DIHE)=1485.706 E(IMPR)=205.653 E(VDW )=1089.640 E(ELEC)=-17320.656 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=52.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.806 E(kin)=37.154 temperature=2.793 | | Etotal =110.420 grad(E)=0.274 E(BOND)=30.312 E(ANGL)=25.041 | | E(DIHE)=6.446 E(IMPR)=14.152 E(VDW )=38.068 E(ELEC)=108.938 | | E(HARM)=0.000 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=7.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8771.952 E(kin)=3652.689 temperature=274.633 | | Etotal =-12424.641 grad(E)=25.278 E(BOND)=1367.877 E(ANGL)=868.217 | | E(DIHE)=1475.684 E(IMPR)=192.889 E(VDW )=1160.975 E(ELEC)=-17541.876 | | E(HARM)=0.000 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=50.335 | | 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)=-8691.650 E(kin)=3673.331 temperature=276.185 | | Etotal =-12364.981 grad(E)=25.258 E(BOND)=1360.498 E(ANGL)=883.946 | | E(DIHE)=1492.227 E(IMPR)=183.759 E(VDW )=1145.485 E(ELEC)=-17482.084 | | E(HARM)=0.000 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=48.937 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.000 E(kin)=25.509 temperature=1.918 | | Etotal =50.285 grad(E)=0.146 E(BOND)=24.789 E(ANGL)=16.460 | | E(DIHE)=7.851 E(IMPR)=8.664 E(VDW )=13.843 E(ELEC)=42.282 | | E(HARM)=0.000 E(CDIH)=1.127 E(NCS )=0.000 E(NOE )=3.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8585.705 E(kin)=3680.580 temperature=276.730 | | Etotal =-12266.285 grad(E)=25.402 E(BOND)=1362.943 E(ANGL)=897.215 | | E(DIHE)=1487.880 E(IMPR)=198.355 E(VDW )=1108.255 E(ELEC)=-17374.465 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=51.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.728 E(kin)=34.109 temperature=2.565 | | Etotal =117.651 grad(E)=0.260 E(BOND)=28.642 E(ANGL)=24.421 | | E(DIHE)=7.596 E(IMPR)=16.281 E(VDW )=41.509 E(ELEC)=119.577 | | E(HARM)=0.000 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=6.651 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 511800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8770.239 E(kin)=3664.945 temperature=275.554 | | Etotal =-12435.184 grad(E)=25.280 E(BOND)=1354.535 E(ANGL)=889.831 | | E(DIHE)=1487.134 E(IMPR)=190.152 E(VDW )=1164.238 E(ELEC)=-17582.434 | | E(HARM)=0.000 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=59.958 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8781.962 E(kin)=3657.606 temperature=275.002 | | Etotal =-12439.568 grad(E)=25.101 E(BOND)=1345.157 E(ANGL)=868.671 | | E(DIHE)=1487.865 E(IMPR)=196.035 E(VDW )=1139.003 E(ELEC)=-17533.460 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=55.057 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.153 E(kin)=18.931 temperature=1.423 | | Etotal =21.491 grad(E)=0.118 E(BOND)=23.052 E(ANGL)=19.372 | | E(DIHE)=7.266 E(IMPR)=8.040 E(VDW )=16.001 E(ELEC)=23.728 | | E(HARM)=0.000 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=2.173 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8634.769 E(kin)=3674.836 temperature=276.298 | | Etotal =-12309.606 grad(E)=25.327 E(BOND)=1358.496 E(ANGL)=890.079 | | E(DIHE)=1487.876 E(IMPR)=197.775 E(VDW )=1115.942 E(ELEC)=-17414.214 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=52.262 | | 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 200 steps ----------------------- | E(kin)+E(total)=142.405 E(kin)=32.575 temperature=2.449 | | Etotal =126.991 grad(E)=0.266 E(BOND)=28.415 E(ANGL)=26.342 | | E(DIHE)=7.515 E(IMPR)=14.696 E(VDW )=39.160 E(ELEC)=124.918 | | E(HARM)=0.000 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=6.080 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 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: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 62 atoms have been selected out of 4462 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : -0.02923 0.00405 0.04583 ang. mom. [amu A/ps] : -4068.52590 231116.83766-108768.74719 kin. ener. [Kcal/mol] : 0.79220 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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)=-9081.022 E(kin)=3279.375 temperature=246.565 | | Etotal =-12360.397 grad(E)=25.623 E(BOND)=1339.606 E(ANGL)=914.335 | | E(DIHE)=1487.134 E(IMPR)=255.364 E(VDW )=1164.238 E(ELEC)=-17582.434 | | E(HARM)=0.000 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=59.958 | | 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 514797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9466.176 E(kin)=3342.707 temperature=251.326 | | Etotal =-12808.883 grad(E)=24.066 E(BOND)=1279.829 E(ANGL)=856.482 | | E(DIHE)=1484.082 E(IMPR)=186.025 E(VDW )=1222.517 E(ELEC)=-17881.643 | | E(HARM)=0.000 E(CDIH)=0.602 E(NCS )=0.000 E(NOE )=43.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9277.990 E(kin)=3372.272 temperature=253.549 | | Etotal =-12650.262 grad(E)=24.535 E(BOND)=1290.589 E(ANGL)=851.481 | | E(DIHE)=1489.209 E(IMPR)=197.706 E(VDW )=1183.960 E(ELEC)=-17719.089 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=53.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.531 E(kin)=34.148 temperature=2.567 | | Etotal =132.013 grad(E)=0.336 E(BOND)=31.256 E(ANGL)=22.216 | | E(DIHE)=4.026 E(IMPR)=13.855 E(VDW )=15.113 E(ELEC)=102.502 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=5.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9518.821 E(kin)=3291.841 temperature=247.502 | | Etotal =-12810.662 grad(E)=24.295 E(BOND)=1296.776 E(ANGL)=821.062 | | E(DIHE)=1493.494 E(IMPR)=194.507 E(VDW )=1230.603 E(ELEC)=-17902.500 | | E(HARM)=0.000 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=54.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9486.427 E(kin)=3331.213 temperature=250.462 | | Etotal =-12817.639 grad(E)=24.142 E(BOND)=1275.037 E(ANGL)=835.129 | | E(DIHE)=1496.850 E(IMPR)=184.686 E(VDW )=1225.641 E(ELEC)=-17887.388 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=50.522 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.915 E(kin)=25.360 temperature=1.907 | | Etotal =31.660 grad(E)=0.166 E(BOND)=23.742 E(ANGL)=13.424 | | E(DIHE)=7.141 E(IMPR)=7.888 E(VDW )=17.971 E(ELEC)=24.835 | | E(HARM)=0.000 E(CDIH)=1.079 E(NCS )=0.000 E(NOE )=4.057 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9382.208 E(kin)=3351.743 temperature=252.006 | | Etotal =-12733.951 grad(E)=24.339 E(BOND)=1282.813 E(ANGL)=843.305 | | E(DIHE)=1493.029 E(IMPR)=191.196 E(VDW )=1204.800 E(ELEC)=-17803.238 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=51.819 | | 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 100 steps ----------------------- | E(kin)+E(total)=140.862 E(kin)=36.415 temperature=2.738 | | Etotal =127.353 grad(E)=0.330 E(BOND)=28.823 E(ANGL)=20.093 | | E(DIHE)=6.942 E(IMPR)=13.018 E(VDW )=26.646 E(ELEC)=112.440 | | E(HARM)=0.000 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=5.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9570.558 E(kin)=3319.271 temperature=249.564 | | Etotal =-12889.829 grad(E)=23.979 E(BOND)=1263.339 E(ANGL)=810.948 | | E(DIHE)=1487.951 E(IMPR)=196.342 E(VDW )=1257.433 E(ELEC)=-17960.495 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=51.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9552.018 E(kin)=3331.784 temperature=250.505 | | Etotal =-12883.803 grad(E)=24.030 E(BOND)=1266.948 E(ANGL)=823.561 | | E(DIHE)=1483.267 E(IMPR)=194.895 E(VDW )=1275.482 E(ELEC)=-17982.594 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=52.636 | | 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)=26.899 E(kin)=22.890 temperature=1.721 | | Etotal =31.897 grad(E)=0.158 E(BOND)=24.853 E(ANGL)=17.077 | | E(DIHE)=4.197 E(IMPR)=7.374 E(VDW )=11.901 E(ELEC)=31.536 | | E(HARM)=0.000 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=4.894 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9438.812 E(kin)=3345.090 temperature=251.505 | | Etotal =-12783.901 grad(E)=24.236 E(BOND)=1277.525 E(ANGL)=836.723 | | E(DIHE)=1489.775 E(IMPR)=192.429 E(VDW )=1228.361 E(ELEC)=-17863.024 | | E(HARM)=0.000 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=52.091 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.986 E(kin)=33.871 temperature=2.547 | | Etotal =127.050 grad(E)=0.320 E(BOND)=28.560 E(ANGL)=21.283 | | E(DIHE)=7.693 E(IMPR)=11.582 E(VDW )=40.383 E(ELEC)=126.129 | | E(HARM)=0.000 E(CDIH)=1.476 E(NCS )=0.000 E(NOE )=5.126 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 521628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9668.816 E(kin)=3312.423 temperature=249.049 | | Etotal =-12981.239 grad(E)=23.862 E(BOND)=1300.826 E(ANGL)=811.717 | | E(DIHE)=1491.561 E(IMPR)=173.450 E(VDW )=1322.818 E(ELEC)=-18127.657 | | E(HARM)=0.000 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=44.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9622.163 E(kin)=3336.873 temperature=250.888 | | Etotal =-12959.036 grad(E)=23.918 E(BOND)=1263.667 E(ANGL)=824.699 | | E(DIHE)=1487.816 E(IMPR)=188.619 E(VDW )=1263.377 E(ELEC)=-18037.894 | | E(HARM)=0.000 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=49.249 | | 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)=42.386 E(kin)=26.570 temperature=1.998 | | Etotal =46.764 grad(E)=0.163 E(BOND)=31.704 E(ANGL)=17.236 | | E(DIHE)=3.394 E(IMPR)=10.983 E(VDW )=23.944 E(ELEC)=60.313 | | E(HARM)=0.000 E(CDIH)=0.702 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9484.649 E(kin)=3343.036 temperature=251.351 | | Etotal =-12827.685 grad(E)=24.156 E(BOND)=1274.060 E(ANGL)=833.717 | | E(DIHE)=1489.286 E(IMPR)=191.477 E(VDW )=1237.115 E(ELEC)=-17906.741 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=51.381 | | 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 200 steps ----------------------- | E(kin)+E(total)=147.174 E(kin)=32.397 temperature=2.436 | | Etotal =135.662 grad(E)=0.320 E(BOND)=29.984 E(ANGL)=21.003 | | E(DIHE)=6.927 E(IMPR)=11.554 E(VDW )=39.954 E(ELEC)=136.288 | | E(HARM)=0.000 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=5.054 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 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: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 62 atoms have been selected out of 4462 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : 0.04508 0.01319 0.00908 ang. mom. [amu A/ps] : -7597.30006-253158.16849 194658.74755 kin. ener. [Kcal/mol] : 0.61023 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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)=-9947.422 E(kin)=2963.698 temperature=222.830 | | Etotal =-12911.120 grad(E)=24.270 E(BOND)=1287.113 E(ANGL)=836.228 | | E(DIHE)=1491.561 E(IMPR)=232.771 E(VDW )=1322.818 E(ELEC)=-18127.657 | | E(HARM)=0.000 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=44.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10285.902 E(kin)=3022.563 temperature=227.256 | | Etotal =-13308.465 grad(E)=23.107 E(BOND)=1255.221 E(ANGL)=741.838 | | E(DIHE)=1483.539 E(IMPR)=159.646 E(VDW )=1310.717 E(ELEC)=-18313.943 | | E(HARM)=0.000 E(CDIH)=0.431 E(NCS )=0.000 E(NOE )=54.087 | | 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)=-10150.105 E(kin)=3034.866 temperature=228.181 | | Etotal =-13184.971 grad(E)=23.354 E(BOND)=1236.114 E(ANGL)=775.792 | | E(DIHE)=1484.615 E(IMPR)=180.259 E(VDW )=1294.723 E(ELEC)=-18209.446 | | E(HARM)=0.000 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=50.523 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.052 E(kin)=22.499 temperature=1.692 | | Etotal =95.210 grad(E)=0.247 E(BOND)=27.198 E(ANGL)=16.346 | | E(DIHE)=6.517 E(IMPR)=9.767 E(VDW )=24.210 E(ELEC)=61.476 | | E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=2.753 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 523635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10365.527 E(kin)=2970.337 temperature=223.329 | | Etotal =-13335.864 grad(E)=23.237 E(BOND)=1249.251 E(ANGL)=745.425 | | E(DIHE)=1488.817 E(IMPR)=167.184 E(VDW )=1328.171 E(ELEC)=-18372.752 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=55.559 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10361.891 E(kin)=3001.063 temperature=225.639 | | Etotal =-13362.954 grad(E)=22.971 E(BOND)=1215.291 E(ANGL)=745.556 | | E(DIHE)=1484.217 E(IMPR)=174.517 E(VDW )=1298.666 E(ELEC)=-18335.322 | | E(HARM)=0.000 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=51.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.233 E(kin)=22.462 temperature=1.689 | | Etotal =22.320 grad(E)=0.182 E(BOND)=25.998 E(ANGL)=10.371 | | E(DIHE)=2.696 E(IMPR)=7.504 E(VDW )=22.942 E(ELEC)=20.382 | | E(HARM)=0.000 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=3.181 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10255.998 E(kin)=3017.964 temperature=226.910 | | Etotal =-13273.962 grad(E)=23.162 E(BOND)=1225.703 E(ANGL)=760.674 | | E(DIHE)=1484.416 E(IMPR)=177.388 E(VDW )=1296.695 E(ELEC)=-18272.384 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=51.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.891 E(kin)=28.125 temperature=2.115 | | Etotal =112.699 grad(E)=0.290 E(BOND)=28.570 E(ANGL)=20.394 | | E(DIHE)=4.991 E(IMPR)=9.170 E(VDW )=23.667 E(ELEC)=77.837 | | E(HARM)=0.000 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=3.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10472.199 E(kin)=2991.267 temperature=224.903 | | Etotal =-13463.466 grad(E)=22.959 E(BOND)=1232.271 E(ANGL)=736.870 | | E(DIHE)=1490.248 E(IMPR)=169.178 E(VDW )=1358.418 E(ELEC)=-18502.133 | | E(HARM)=0.000 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=50.375 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10398.988 E(kin)=3006.707 temperature=226.064 | | Etotal =-13405.695 grad(E)=22.867 E(BOND)=1214.371 E(ANGL)=756.495 | | E(DIHE)=1488.424 E(IMPR)=173.539 E(VDW )=1327.644 E(ELEC)=-18418.619 | | E(HARM)=0.000 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=51.070 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.715 E(kin)=22.458 temperature=1.689 | | Etotal =50.970 grad(E)=0.302 E(BOND)=20.606 E(ANGL)=15.955 | | E(DIHE)=3.922 E(IMPR)=8.465 E(VDW )=11.040 E(ELEC)=53.179 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=2.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10303.661 E(kin)=3014.212 temperature=226.628 | | Etotal =-13317.873 grad(E)=23.064 E(BOND)=1221.926 E(ANGL)=759.281 | | E(DIHE)=1485.752 E(IMPR)=176.105 E(VDW )=1307.011 E(ELEC)=-18321.129 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=51.187 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.097 E(kin)=26.901 temperature=2.023 | | Etotal =114.846 grad(E)=0.325 E(BOND)=26.725 E(ANGL)=19.131 | | E(DIHE)=5.030 E(IMPR)=9.123 E(VDW )=25.038 E(ELEC)=98.660 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=2.877 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 527079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10439.750 E(kin)=2980.300 temperature=224.078 | | Etotal =-13420.051 grad(E)=22.977 E(BOND)=1225.795 E(ANGL)=748.783 | | E(DIHE)=1491.771 E(IMPR)=185.399 E(VDW )=1409.620 E(ELEC)=-18538.023 | | E(HARM)=0.000 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=54.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10450.647 E(kin)=2988.102 temperature=224.665 | | Etotal =-13438.749 grad(E)=22.784 E(BOND)=1211.521 E(ANGL)=732.534 | | E(DIHE)=1491.202 E(IMPR)=179.384 E(VDW )=1401.409 E(ELEC)=-18506.477 | | E(HARM)=0.000 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=50.075 | | 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)=16.517 E(kin)=22.615 temperature=1.700 | | Etotal =25.851 grad(E)=0.280 E(BOND)=23.904 E(ANGL)=20.833 | | E(DIHE)=2.982 E(IMPR)=9.096 E(VDW )=29.503 E(ELEC)=36.021 | | E(HARM)=0.000 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=2.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10340.408 E(kin)=3007.684 temperature=226.137 | | Etotal =-13348.092 grad(E)=22.994 E(BOND)=1219.324 E(ANGL)=752.594 | | E(DIHE)=1487.115 E(IMPR)=176.925 E(VDW )=1330.611 E(ELEC)=-18367.466 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=50.909 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.913 E(kin)=28.256 temperature=2.124 | | Etotal =113.132 grad(E)=0.337 E(BOND)=26.435 E(ANGL)=22.741 | | E(DIHE)=5.174 E(IMPR)=9.226 E(VDW )=48.565 E(ELEC)=118.601 | | E(HARM)=0.000 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=2.798 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 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: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 62 atoms have been selected out of 4462 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : -0.03823 0.03389 0.00108 ang. mom. [amu A/ps] :-114633.48008 -44725.40406 20782.64607 kin. ener. [Kcal/mol] : 0.69619 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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)=-10749.157 E(kin)=2647.931 temperature=199.089 | | Etotal =-13397.088 grad(E)=23.076 E(BOND)=1214.227 E(ANGL)=771.114 | | E(DIHE)=1491.771 E(IMPR)=197.598 E(VDW )=1409.620 E(ELEC)=-18538.023 | | E(HARM)=0.000 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=54.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11125.673 E(kin)=2701.164 temperature=203.091 | | Etotal =-13826.837 grad(E)=21.701 E(BOND)=1160.411 E(ANGL)=681.549 | | E(DIHE)=1487.346 E(IMPR)=155.461 E(VDW )=1369.469 E(ELEC)=-18741.588 | | E(HARM)=0.000 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=59.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10958.578 E(kin)=2706.923 temperature=203.524 | | Etotal =-13665.501 grad(E)=22.168 E(BOND)=1155.977 E(ANGL)=715.423 | | E(DIHE)=1491.047 E(IMPR)=166.934 E(VDW )=1369.831 E(ELEC)=-18618.528 | | E(HARM)=0.000 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=52.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.587 E(kin)=20.546 temperature=1.545 | | Etotal =106.525 grad(E)=0.317 E(BOND)=25.710 E(ANGL)=25.298 | | E(DIHE)=5.726 E(IMPR)=10.750 E(VDW )=24.302 E(ELEC)=53.721 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=6.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11194.875 E(kin)=2667.531 temperature=200.562 | | Etotal =-13862.406 grad(E)=21.538 E(BOND)=1172.791 E(ANGL)=676.904 | | E(DIHE)=1482.121 E(IMPR)=154.715 E(VDW )=1447.234 E(ELEC)=-18850.736 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=52.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11159.313 E(kin)=2667.554 temperature=200.564 | | Etotal =-13826.867 grad(E)=21.755 E(BOND)=1138.702 E(ANGL)=704.447 | | E(DIHE)=1484.530 E(IMPR)=165.013 E(VDW )=1430.964 E(ELEC)=-18803.190 | | E(HARM)=0.000 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=51.029 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.398 E(kin)=16.688 temperature=1.255 | | Etotal =24.964 grad(E)=0.138 E(BOND)=23.741 E(ANGL)=14.425 | | E(DIHE)=4.602 E(IMPR)=6.708 E(VDW )=27.016 E(ELEC)=36.202 | | E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=4.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11058.945 E(kin)=2687.238 temperature=202.044 | | Etotal =-13746.184 grad(E)=21.961 E(BOND)=1147.339 E(ANGL)=709.935 | | E(DIHE)=1487.789 E(IMPR)=165.974 E(VDW )=1400.398 E(ELEC)=-18710.859 | | E(HARM)=0.000 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=51.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.645 E(kin)=27.162 temperature=2.042 | | Etotal =111.781 grad(E)=0.320 E(BOND)=26.209 E(ANGL)=21.311 | | E(DIHE)=6.132 E(IMPR)=9.011 E(VDW )=39.931 E(ELEC)=103.069 | | E(HARM)=0.000 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=5.817 | | 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 530522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11213.248 E(kin)=2669.673 temperature=200.723 | | Etotal =-13882.920 grad(E)=21.471 E(BOND)=1130.057 E(ANGL)=692.769 | | E(DIHE)=1481.254 E(IMPR)=150.053 E(VDW )=1419.648 E(ELEC)=-18814.217 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=53.273 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11181.135 E(kin)=2662.308 temperature=200.170 | | Etotal =-13843.443 grad(E)=21.729 E(BOND)=1137.563 E(ANGL)=697.510 | | E(DIHE)=1484.855 E(IMPR)=155.347 E(VDW )=1419.146 E(ELEC)=-18795.807 | | E(HARM)=0.000 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=55.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.181 E(kin)=20.436 temperature=1.536 | | Etotal =26.303 grad(E)=0.234 E(BOND)=20.990 E(ANGL)=9.738 | | E(DIHE)=3.340 E(IMPR)=7.187 E(VDW )=11.634 E(ELEC)=23.270 | | E(HARM)=0.000 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=3.154 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11099.675 E(kin)=2678.928 temperature=201.419 | | Etotal =-13778.604 grad(E)=21.884 E(BOND)=1144.081 E(ANGL)=705.793 | | E(DIHE)=1486.811 E(IMPR)=162.432 E(VDW )=1406.647 E(ELEC)=-18739.175 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=53.062 | | 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 150 steps ----------------------- | E(kin)+E(total)=120.830 E(kin)=27.734 temperature=2.085 | | Etotal =103.261 grad(E)=0.314 E(BOND)=25.021 E(ANGL)=19.201 | | E(DIHE)=5.541 E(IMPR)=9.820 E(VDW )=34.442 E(ELEC)=94.161 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=5.388 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 532339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11244.282 E(kin)=2667.141 temperature=200.533 | | Etotal =-13911.422 grad(E)=21.531 E(BOND)=1132.800 E(ANGL)=675.120 | | E(DIHE)=1479.316 E(IMPR)=163.869 E(VDW )=1407.002 E(ELEC)=-18822.525 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=52.174 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11238.815 E(kin)=2663.949 temperature=200.293 | | Etotal =-13902.764 grad(E)=21.630 E(BOND)=1130.680 E(ANGL)=688.664 | | E(DIHE)=1482.775 E(IMPR)=150.572 E(VDW )=1406.009 E(ELEC)=-18815.590 | | E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=51.969 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.558 E(kin)=19.542 temperature=1.469 | | Etotal =26.168 grad(E)=0.250 E(BOND)=22.918 E(ANGL)=16.521 | | E(DIHE)=2.906 E(IMPR)=6.126 E(VDW )=10.447 E(ELEC)=27.907 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=4.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11134.460 E(kin)=2675.183 temperature=201.138 | | Etotal =-13809.644 grad(E)=21.821 E(BOND)=1140.730 E(ANGL)=701.511 | | E(DIHE)=1485.802 E(IMPR)=159.467 E(VDW )=1406.488 E(ELEC)=-18758.279 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=52.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.184 E(kin)=26.729 temperature=2.010 | | Etotal =105.161 grad(E)=0.319 E(BOND)=25.189 E(ANGL)=19.994 | | E(DIHE)=5.309 E(IMPR)=10.396 E(VDW )=30.283 E(ELEC)=89.103 | | E(HARM)=0.000 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=5.255 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 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: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 62 atoms have been selected out of 4462 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : -0.00465 -0.00995 -0.01223 ang. mom. [amu A/ps] :-269143.67160-177089.10709 -93539.96369 kin. ener. [Kcal/mol] : 0.07204 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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)=-11593.314 E(kin)=2303.179 temperature=173.168 | | Etotal =-13896.493 grad(E)=21.581 E(BOND)=1121.959 E(ANGL)=695.611 | | E(DIHE)=1479.316 E(IMPR)=169.147 E(VDW )=1407.002 E(ELEC)=-18822.525 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=52.174 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 533760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11908.901 E(kin)=2325.441 temperature=174.842 | | Etotal =-14234.342 grad(E)=20.754 E(BOND)=1116.769 E(ANGL)=655.218 | | E(DIHE)=1482.541 E(IMPR)=144.823 E(VDW )=1479.038 E(ELEC)=-19168.614 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=53.157 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11774.404 E(kin)=2366.449 temperature=177.925 | | Etotal =-14140.853 grad(E)=20.866 E(BOND)=1090.597 E(ANGL)=655.175 | | E(DIHE)=1484.556 E(IMPR)=145.615 E(VDW )=1426.553 E(ELEC)=-18998.875 | | E(HARM)=0.000 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=53.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.466 E(kin)=24.161 temperature=1.817 | | Etotal =96.309 grad(E)=0.239 E(BOND)=32.554 E(ANGL)=15.231 | | E(DIHE)=3.066 E(IMPR)=5.972 E(VDW )=37.041 E(ELEC)=117.925 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=3.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12030.195 E(kin)=2315.113 temperature=174.065 | | Etotal =-14345.309 grad(E)=20.404 E(BOND)=1116.861 E(ANGL)=612.826 | | E(DIHE)=1487.362 E(IMPR)=136.918 E(VDW )=1515.276 E(ELEC)=-19264.811 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=48.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11972.996 E(kin)=2342.125 temperature=176.096 | | Etotal =-14315.121 grad(E)=20.432 E(BOND)=1076.996 E(ANGL)=631.922 | | E(DIHE)=1485.747 E(IMPR)=142.221 E(VDW )=1492.019 E(ELEC)=-19200.001 | | E(HARM)=0.000 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=54.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.874 E(kin)=16.835 temperature=1.266 | | Etotal =41.469 grad(E)=0.164 E(BOND)=31.386 E(ANGL)=14.917 | | E(DIHE)=2.964 E(IMPR)=5.134 E(VDW )=10.843 E(ELEC)=46.608 | | E(HARM)=0.000 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=3.570 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11873.700 E(kin)=2354.287 temperature=177.010 | | Etotal =-14227.987 grad(E)=20.649 E(BOND)=1083.797 E(ANGL)=643.548 | | E(DIHE)=1485.152 E(IMPR)=143.918 E(VDW )=1459.286 E(ELEC)=-19099.438 | | E(HARM)=0.000 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=53.747 | | 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)=127.501 E(kin)=24.114 temperature=1.813 | | Etotal =114.411 grad(E)=0.299 E(BOND)=32.690 E(ANGL)=19.038 | | E(DIHE)=3.073 E(IMPR)=5.822 E(VDW )=42.618 E(ELEC)=134.730 | | E(HARM)=0.000 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=3.373 | | 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 535946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12029.492 E(kin)=2353.134 temperature=176.924 | | Etotal =-14382.626 grad(E)=20.152 E(BOND)=1099.548 E(ANGL)=618.477 | | E(DIHE)=1484.688 E(IMPR)=146.551 E(VDW )=1506.634 E(ELEC)=-19293.506 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=54.339 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12016.126 E(kin)=2328.246 temperature=175.053 | | Etotal =-14344.372 grad(E)=20.340 E(BOND)=1070.242 E(ANGL)=627.387 | | E(DIHE)=1486.237 E(IMPR)=147.776 E(VDW )=1496.892 E(ELEC)=-19226.995 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=52.143 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.796 E(kin)=15.414 temperature=1.159 | | Etotal =18.023 grad(E)=0.215 E(BOND)=29.095 E(ANGL)=12.813 | | E(DIHE)=1.866 E(IMPR)=6.634 E(VDW )=13.491 E(ELEC)=35.997 | | E(HARM)=0.000 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=4.227 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11921.175 E(kin)=2345.607 temperature=176.358 | | Etotal =-14266.782 grad(E)=20.546 E(BOND)=1079.278 E(ANGL)=638.161 | | E(DIHE)=1485.514 E(IMPR)=145.204 E(VDW )=1471.821 E(ELEC)=-19141.957 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=53.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.981 E(kin)=24.850 temperature=1.868 | | Etotal =108.835 grad(E)=0.310 E(BOND)=32.178 E(ANGL)=18.825 | | E(DIHE)=2.779 E(IMPR)=6.370 E(VDW )=39.822 E(ELEC)=127.079 | | E(HARM)=0.000 E(CDIH)=0.985 E(NCS )=0.000 E(NOE )=3.757 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 537383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12117.932 E(kin)=2323.565 temperature=174.701 | | Etotal =-14441.496 grad(E)=20.026 E(BOND)=1113.071 E(ANGL)=610.765 | | E(DIHE)=1484.047 E(IMPR)=147.032 E(VDW )=1500.166 E(ELEC)=-19352.435 | | E(HARM)=0.000 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=54.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12076.592 E(kin)=2337.608 temperature=175.756 | | Etotal =-14414.200 grad(E)=20.250 E(BOND)=1066.673 E(ANGL)=624.231 | | E(DIHE)=1483.326 E(IMPR)=139.358 E(VDW )=1536.427 E(ELEC)=-19320.653 | | E(HARM)=0.000 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=54.767 | | 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)=28.458 E(kin)=12.932 temperature=0.972 | | Etotal =29.931 grad(E)=0.176 E(BOND)=30.809 E(ANGL)=14.309 | | E(DIHE)=3.114 E(IMPR)=7.082 E(VDW )=17.614 E(ELEC)=37.701 | | E(HARM)=0.000 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=3.454 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11960.029 E(kin)=2343.607 temperature=176.207 | | Etotal =-14303.637 grad(E)=20.472 E(BOND)=1076.127 E(ANGL)=634.679 | | E(DIHE)=1484.967 E(IMPR)=143.742 E(VDW )=1487.973 E(ELEC)=-19186.631 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=53.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.514 E(kin)=22.737 temperature=1.710 | | Etotal =114.815 grad(E)=0.310 E(BOND)=32.306 E(ANGL)=18.798 | | E(DIHE)=3.018 E(IMPR)=7.027 E(VDW )=45.271 E(ELEC)=135.847 | | E(HARM)=0.000 E(CDIH)=1.050 E(NCS )=0.000 E(NOE )=3.745 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 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: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 62 atoms have been selected out of 4462 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : -0.00609 0.00380 0.02848 ang. mom. [amu A/ps] : -40824.15751 56619.07477-144742.22309 kin. ener. [Kcal/mol] : 0.22997 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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)=-12450.992 E(kin)=1971.362 temperature=148.220 | | Etotal =-14422.354 grad(E)=20.129 E(BOND)=1107.361 E(ANGL)=630.558 | | E(DIHE)=1484.047 E(IMPR)=152.091 E(VDW )=1500.166 E(ELEC)=-19352.435 | | E(HARM)=0.000 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=54.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12728.780 E(kin)=2007.580 temperature=150.943 | | Etotal =-14736.360 grad(E)=19.163 E(BOND)=1051.140 E(ANGL)=560.086 | | E(DIHE)=1481.867 E(IMPR)=137.729 E(VDW )=1525.549 E(ELEC)=-19545.194 | | E(HARM)=0.000 E(CDIH)=0.343 E(NCS )=0.000 E(NOE )=52.119 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12612.404 E(kin)=2029.953 temperature=152.625 | | Etotal =-14642.356 grad(E)=19.280 E(BOND)=1023.809 E(ANGL)=576.115 | | E(DIHE)=1483.118 E(IMPR)=135.560 E(VDW )=1520.326 E(ELEC)=-19438.617 | | E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=55.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.027 E(kin)=23.520 temperature=1.768 | | Etotal =78.632 grad(E)=0.318 E(BOND)=35.702 E(ANGL)=17.600 | | E(DIHE)=4.003 E(IMPR)=7.676 E(VDW )=15.123 E(ELEC)=75.391 | | E(HARM)=0.000 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=4.821 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 538923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12804.314 E(kin)=2008.912 temperature=151.043 | | Etotal =-14813.225 grad(E)=18.748 E(BOND)=1062.138 E(ANGL)=546.155 | | E(DIHE)=1490.584 E(IMPR)=117.598 E(VDW )=1647.960 E(ELEC)=-19728.271 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=50.058 | | 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)=-12760.830 E(kin)=2003.941 temperature=150.669 | | Etotal =-14764.771 grad(E)=18.927 E(BOND)=1011.965 E(ANGL)=555.858 | | E(DIHE)=1485.062 E(IMPR)=138.079 E(VDW )=1581.795 E(ELEC)=-19592.464 | | E(HARM)=0.000 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=53.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.867 E(kin)=18.655 temperature=1.403 | | Etotal =34.040 grad(E)=0.282 E(BOND)=37.458 E(ANGL)=13.806 | | E(DIHE)=2.611 E(IMPR)=6.581 E(VDW )=31.297 E(ELEC)=71.771 | | E(HARM)=0.000 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=2.459 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12686.617 E(kin)=2016.947 temperature=151.647 | | Etotal =-14703.564 grad(E)=19.104 E(BOND)=1017.887 E(ANGL)=565.987 | | E(DIHE)=1484.090 E(IMPR)=136.819 E(VDW )=1551.061 E(ELEC)=-19515.541 | | E(HARM)=0.000 E(CDIH)=1.596 E(NCS )=0.000 E(NOE )=54.537 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=97.686 E(kin)=24.895 temperature=1.872 | | Etotal =86.123 grad(E)=0.348 E(BOND)=37.067 E(ANGL)=18.782 | | E(DIHE)=3.516 E(IMPR)=7.260 E(VDW )=39.354 E(ELEC)=106.465 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=3.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12825.855 E(kin)=2011.630 temperature=151.247 | | Etotal =-14837.485 grad(E)=18.656 E(BOND)=1046.019 E(ANGL)=550.531 | | E(DIHE)=1481.679 E(IMPR)=126.062 E(VDW )=1603.380 E(ELEC)=-19699.467 | | E(HARM)=0.000 E(CDIH)=0.338 E(NCS )=0.000 E(NOE )=53.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12835.610 E(kin)=1997.652 temperature=150.196 | | Etotal =-14833.261 grad(E)=18.755 E(BOND)=1005.548 E(ANGL)=553.430 | | E(DIHE)=1487.369 E(IMPR)=129.885 E(VDW )=1623.835 E(ELEC)=-19686.840 | | E(HARM)=0.000 E(CDIH)=1.322 E(NCS )=0.000 E(NOE )=52.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.089 E(kin)=16.765 temperature=1.261 | | Etotal =16.521 grad(E)=0.210 E(BOND)=30.996 E(ANGL)=11.754 | | E(DIHE)=3.094 E(IMPR)=5.285 E(VDW )=25.508 E(ELEC)=41.356 | | E(HARM)=0.000 E(CDIH)=0.617 E(NCS )=0.000 E(NOE )=4.546 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12736.281 E(kin)=2010.515 temperature=151.163 | | Etotal =-14746.796 grad(E)=18.988 E(BOND)=1013.774 E(ANGL)=561.801 | | E(DIHE)=1485.183 E(IMPR)=134.508 E(VDW )=1575.319 E(ELEC)=-19572.641 | | E(HARM)=0.000 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=53.755 | | 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 150 steps ----------------------- | E(kin)+E(total)=106.469 E(kin)=24.281 temperature=1.826 | | Etotal =93.669 grad(E)=0.350 E(BOND)=35.638 E(ANGL)=17.784 | | E(DIHE)=3.718 E(IMPR)=7.425 E(VDW )=49.257 E(ELEC)=121.026 | | E(HARM)=0.000 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=4.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12840.922 E(kin)=1985.805 temperature=149.306 | | Etotal =-14826.727 grad(E)=18.880 E(BOND)=1037.368 E(ANGL)=571.703 | | E(DIHE)=1480.197 E(IMPR)=133.416 E(VDW )=1574.865 E(ELEC)=-19678.401 | | E(HARM)=0.000 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=52.693 | | 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)=-12840.959 E(kin)=1996.390 temperature=150.101 | | Etotal =-14837.349 grad(E)=18.750 E(BOND)=1009.983 E(ANGL)=560.374 | | E(DIHE)=1481.146 E(IMPR)=130.715 E(VDW )=1585.791 E(ELEC)=-19660.787 | | E(HARM)=0.000 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=53.605 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.930 E(kin)=10.536 temperature=0.792 | | Etotal =10.987 grad(E)=0.161 E(BOND)=30.614 E(ANGL)=11.886 | | E(DIHE)=2.098 E(IMPR)=4.914 E(VDW )=15.736 E(ELEC)=32.541 | | E(HARM)=0.000 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=4.546 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12762.451 E(kin)=2006.984 temperature=150.898 | | Etotal =-14769.434 grad(E)=18.928 E(BOND)=1012.826 E(ANGL)=561.444 | | E(DIHE)=1484.174 E(IMPR)=133.560 E(VDW )=1577.937 E(ELEC)=-19594.677 | | E(HARM)=0.000 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=53.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.787 E(kin)=22.525 temperature=1.694 | | Etotal =90.267 grad(E)=0.330 E(BOND)=34.490 E(ANGL)=16.520 | | E(DIHE)=3.811 E(IMPR)=7.077 E(VDW )=43.614 E(ELEC)=112.726 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=4.365 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 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: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 62 atoms have been selected out of 4462 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : 0.00607 -0.00051 0.00015 ang. mom. [amu A/ps] : 145468.31530 130894.20329 102071.26863 kin. ener. [Kcal/mol] : 0.00990 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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)=-13164.370 E(kin)=1639.635 temperature=123.278 | | Etotal =-14804.006 grad(E)=19.040 E(BOND)=1037.368 E(ANGL)=591.646 | | E(DIHE)=1480.197 E(IMPR)=136.195 E(VDW )=1574.865 E(ELEC)=-19678.401 | | E(HARM)=0.000 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=52.693 | | 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 542981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13539.731 E(kin)=1684.514 temperature=126.653 | | Etotal =-15224.245 grad(E)=17.719 E(BOND)=959.999 E(ANGL)=502.219 | | E(DIHE)=1475.146 E(IMPR)=122.386 E(VDW )=1679.444 E(ELEC)=-20030.827 | | E(HARM)=0.000 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=66.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13379.081 E(kin)=1709.335 temperature=128.519 | | Etotal =-15088.416 grad(E)=17.974 E(BOND)=964.492 E(ANGL)=521.286 | | E(DIHE)=1480.615 E(IMPR)=127.448 E(VDW )=1606.447 E(ELEC)=-19844.068 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=53.665 | | 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)=119.768 E(kin)=22.260 temperature=1.674 | | Etotal =108.818 grad(E)=0.337 E(BOND)=27.094 E(ANGL)=16.392 | | E(DIHE)=4.915 E(IMPR)=6.761 E(VDW )=38.909 E(ELEC)=113.328 | | E(HARM)=0.000 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=5.387 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 543188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13612.348 E(kin)=1658.173 temperature=124.672 | | Etotal =-15270.521 grad(E)=17.350 E(BOND)=979.281 E(ANGL)=476.986 | | E(DIHE)=1484.518 E(IMPR)=114.669 E(VDW )=1746.748 E(ELEC)=-20124.608 | | E(HARM)=0.000 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=51.369 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13586.206 E(kin)=1670.498 temperature=125.599 | | Etotal =-15256.705 grad(E)=17.470 E(BOND)=948.660 E(ANGL)=499.737 | | E(DIHE)=1481.714 E(IMPR)=118.340 E(VDW )=1747.590 E(ELEC)=-20107.759 | | E(HARM)=0.000 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=53.465 | | 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)=16.587 E(kin)=15.446 temperature=1.161 | | Etotal =18.140 grad(E)=0.138 E(BOND)=23.378 E(ANGL)=9.466 | | E(DIHE)=2.905 E(IMPR)=3.846 E(VDW )=27.047 E(ELEC)=38.410 | | E(HARM)=0.000 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=4.914 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13482.643 E(kin)=1689.917 temperature=127.059 | | Etotal =-15172.560 grad(E)=17.722 E(BOND)=956.576 E(ANGL)=510.511 | | E(DIHE)=1481.164 E(IMPR)=122.894 E(VDW )=1677.018 E(ELEC)=-19975.914 | | E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=53.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.295 E(kin)=27.279 temperature=2.051 | | Etotal =114.741 grad(E)=0.360 E(BOND)=26.514 E(ANGL)=17.183 | | E(DIHE)=4.074 E(IMPR)=7.141 E(VDW )=78.122 E(ELEC)=156.660 | | E(HARM)=0.000 E(CDIH)=0.719 E(NCS )=0.000 E(NOE )=5.157 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 543892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13605.336 E(kin)=1664.544 temperature=125.151 | | Etotal =-15269.880 grad(E)=17.432 E(BOND)=951.921 E(ANGL)=486.102 | | E(DIHE)=1478.359 E(IMPR)=120.058 E(VDW )=1614.414 E(ELEC)=-19982.825 | | E(HARM)=0.000 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=60.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13608.151 E(kin)=1661.982 temperature=124.958 | | Etotal =-15270.132 grad(E)=17.422 E(BOND)=943.097 E(ANGL)=492.411 | | E(DIHE)=1481.484 E(IMPR)=122.514 E(VDW )=1668.499 E(ELEC)=-20034.233 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=54.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.859 E(kin)=12.808 temperature=0.963 | | Etotal =13.862 grad(E)=0.176 E(BOND)=21.895 E(ANGL)=10.706 | | E(DIHE)=2.336 E(IMPR)=4.735 E(VDW )=38.729 E(ELEC)=49.172 | | E(HARM)=0.000 E(CDIH)=0.807 E(NCS )=0.000 E(NOE )=2.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13524.479 E(kin)=1680.605 temperature=126.359 | | Etotal =-15205.084 grad(E)=17.622 E(BOND)=952.083 E(ANGL)=504.478 | | E(DIHE)=1481.271 E(IMPR)=122.767 E(VDW )=1674.179 E(ELEC)=-19995.354 | | E(HARM)=0.000 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=53.815 | | 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 150 steps ----------------------- | E(kin)+E(total)=124.658 E(kin)=26.911 temperature=2.023 | | Etotal =104.674 grad(E)=0.342 E(BOND)=25.862 E(ANGL)=17.545 | | E(DIHE)=3.593 E(IMPR)=6.442 E(VDW )=67.711 E(ELEC)=133.879 | | E(HARM)=0.000 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=4.550 | | 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 545216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13590.116 E(kin)=1648.454 temperature=123.941 | | Etotal =-15238.570 grad(E)=17.404 E(BOND)=961.560 E(ANGL)=500.372 | | E(DIHE)=1479.624 E(IMPR)=120.563 E(VDW )=1602.751 E(ELEC)=-19969.264 | | E(HARM)=0.000 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=63.067 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13601.274 E(kin)=1660.093 temperature=124.816 | | Etotal =-15261.367 grad(E)=17.442 E(BOND)=940.436 E(ANGL)=493.972 | | E(DIHE)=1479.337 E(IMPR)=122.958 E(VDW )=1600.808 E(ELEC)=-19955.844 | | E(HARM)=0.000 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=55.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.811 E(kin)=11.435 temperature=0.860 | | Etotal =13.124 grad(E)=0.113 E(BOND)=18.110 E(ANGL)=9.368 | | E(DIHE)=3.373 E(IMPR)=6.783 E(VDW )=4.702 E(ELEC)=20.782 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=5.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13543.678 E(kin)=1675.477 temperature=125.973 | | Etotal =-15219.155 grad(E)=17.577 E(BOND)=949.171 E(ANGL)=501.851 | | E(DIHE)=1480.787 E(IMPR)=122.815 E(VDW )=1655.836 E(ELEC)=-19985.476 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=54.186 | | 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 200 steps ----------------------- | E(kin)+E(total)=113.013 E(kin)=25.587 temperature=1.924 | | Etotal =94.099 grad(E)=0.311 E(BOND)=24.679 E(ANGL)=16.538 | | E(DIHE)=3.637 E(IMPR)=6.529 E(VDW )=66.734 E(ELEC)=117.657 | | E(HARM)=0.000 E(CDIH)=0.742 E(NCS )=0.000 E(NOE )=4.968 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 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: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 62 atoms have been selected out of 4462 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : 0.00276 0.01553 0.01038 ang. mom. [amu A/ps] : -21734.77252 153631.86628 -55413.63126 kin. ener. [Kcal/mol] : 0.09510 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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)=-13876.893 E(kin)=1346.268 temperature=101.221 | | Etotal =-15223.161 grad(E)=17.486 E(BOND)=961.560 E(ANGL)=515.781 | | E(DIHE)=1479.624 E(IMPR)=120.563 E(VDW )=1602.751 E(ELEC)=-19969.264 | | E(HARM)=0.000 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=63.067 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 546867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14279.535 E(kin)=1355.454 temperature=101.912 | | Etotal =-15634.989 grad(E)=15.627 E(BOND)=881.130 E(ANGL)=434.461 | | E(DIHE)=1477.901 E(IMPR)=104.446 E(VDW )=1719.310 E(ELEC)=-20306.887 | | E(HARM)=0.000 E(CDIH)=1.315 E(NCS )=0.000 E(NOE )=53.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14124.282 E(kin)=1379.224 temperature=103.699 | | Etotal =-15503.506 grad(E)=16.246 E(BOND)=886.526 E(ANGL)=452.974 | | E(DIHE)=1479.641 E(IMPR)=115.383 E(VDW )=1640.404 E(ELEC)=-20135.221 | | E(HARM)=0.000 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=55.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.813 E(kin)=26.295 temperature=1.977 | | Etotal =110.195 grad(E)=0.415 E(BOND)=23.513 E(ANGL)=20.344 | | E(DIHE)=3.271 E(IMPR)=7.048 E(VDW )=33.264 E(ELEC)=100.929 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=3.986 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 547335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14354.664 E(kin)=1320.851 temperature=99.310 | | Etotal =-15675.515 grad(E)=15.499 E(BOND)=901.018 E(ANGL)=425.663 | | E(DIHE)=1482.093 E(IMPR)=109.644 E(VDW )=1848.876 E(ELEC)=-20494.887 | | E(HARM)=0.000 E(CDIH)=0.317 E(NCS )=0.000 E(NOE )=51.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14311.656 E(kin)=1338.186 temperature=100.613 | | Etotal =-15649.841 grad(E)=15.700 E(BOND)=875.666 E(ANGL)=434.765 | | E(DIHE)=1481.968 E(IMPR)=109.456 E(VDW )=1807.660 E(ELEC)=-20413.735 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=52.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.896 E(kin)=12.717 temperature=0.956 | | Etotal =27.165 grad(E)=0.150 E(BOND)=18.897 E(ANGL)=8.253 | | E(DIHE)=2.563 E(IMPR)=4.530 E(VDW )=31.042 E(ELEC)=55.724 | | E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=1.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14217.969 E(kin)=1358.705 temperature=102.156 | | Etotal =-15576.674 grad(E)=15.973 E(BOND)=881.096 E(ANGL)=443.869 | | E(DIHE)=1480.804 E(IMPR)=112.419 E(VDW )=1724.032 E(ELEC)=-20274.478 | | E(HARM)=0.000 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=54.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.177 E(kin)=29.114 temperature=2.189 | | Etotal =108.600 grad(E)=0.415 E(BOND)=22.011 E(ANGL)=17.997 | | E(DIHE)=3.160 E(IMPR)=6.625 E(VDW )=89.603 E(ELEC)=161.364 | | E(HARM)=0.000 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=3.466 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 548451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14368.308 E(kin)=1344.565 temperature=101.093 | | Etotal =-15712.873 grad(E)=15.514 E(BOND)=896.005 E(ANGL)=436.767 | | E(DIHE)=1479.662 E(IMPR)=102.708 E(VDW )=1749.542 E(ELEC)=-20438.179 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=58.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14356.888 E(kin)=1332.532 temperature=100.188 | | Etotal =-15689.420 grad(E)=15.557 E(BOND)=872.382 E(ANGL)=434.366 | | E(DIHE)=1482.412 E(IMPR)=107.896 E(VDW )=1811.002 E(ELEC)=-20452.826 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=54.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.029 E(kin)=7.915 temperature=0.595 | | Etotal =9.666 grad(E)=0.124 E(BOND)=20.834 E(ANGL)=6.507 | | E(DIHE)=1.551 E(IMPR)=4.795 E(VDW )=21.615 E(ELEC)=25.727 | | E(HARM)=0.000 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=1.416 | | 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)=-14264.275 E(kin)=1349.981 temperature=101.500 | | Etotal =-15614.256 grad(E)=15.834 E(BOND)=878.191 E(ANGL)=440.702 | | E(DIHE)=1481.340 E(IMPR)=110.912 E(VDW )=1753.022 E(ELEC)=-20333.927 | | E(HARM)=0.000 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=54.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.561 E(kin)=27.170 temperature=2.043 | | Etotal =103.531 grad(E)=0.398 E(BOND)=22.012 E(ANGL)=15.815 | | E(DIHE)=2.835 E(IMPR)=6.440 E(VDW )=84.788 E(ELEC)=156.997 | | E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=2.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14358.674 E(kin)=1317.609 temperature=99.066 | | Etotal =-15676.283 grad(E)=15.620 E(BOND)=906.698 E(ANGL)=449.485 | | E(DIHE)=1481.021 E(IMPR)=113.308 E(VDW )=1697.401 E(ELEC)=-20376.307 | | E(HARM)=0.000 E(CDIH)=0.253 E(NCS )=0.000 E(NOE )=51.857 | | 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)=-14374.209 E(kin)=1328.236 temperature=99.865 | | Etotal =-15702.444 grad(E)=15.519 E(BOND)=866.651 E(ANGL)=432.249 | | E(DIHE)=1482.585 E(IMPR)=107.834 E(VDW )=1702.681 E(ELEC)=-20354.113 | | E(HARM)=0.000 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=58.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.460 E(kin)=8.835 temperature=0.664 | | Etotal =12.575 grad(E)=0.109 E(BOND)=23.003 E(ANGL)=8.581 | | E(DIHE)=2.240 E(IMPR)=4.272 E(VDW )=19.947 E(ELEC)=32.020 | | E(HARM)=0.000 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=4.089 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14291.758 E(kin)=1344.545 temperature=101.092 | | Etotal =-15636.303 grad(E)=15.756 E(BOND)=875.306 E(ANGL)=438.589 | | E(DIHE)=1481.651 E(IMPR)=110.142 E(VDW )=1740.437 E(ELEC)=-20338.974 | | E(HARM)=0.000 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=55.239 | | 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 200 steps ----------------------- | E(kin)+E(total)=118.761 E(kin)=25.726 temperature=1.934 | | Etotal =97.656 grad(E)=0.374 E(BOND)=22.818 E(ANGL)=14.812 | | E(DIHE)=2.752 E(IMPR)=6.119 E(VDW )=77.242 E(ELEC)=137.181 | | E(HARM)=0.000 E(CDIH)=0.763 E(NCS )=0.000 E(NOE )=3.648 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 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: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 62 atoms have been selected out of 4462 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : -0.00010 0.00999 -0.00634 ang. mom. [amu A/ps] : 20955.46401 40912.63264 30918.37974 kin. ener. [Kcal/mol] : 0.03733 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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)=-14681.043 E(kin)=995.240 temperature=74.829 | | Etotal =-15676.283 grad(E)=15.620 E(BOND)=906.698 E(ANGL)=449.485 | | E(DIHE)=1481.021 E(IMPR)=113.308 E(VDW )=1697.401 E(ELEC)=-20376.307 | | E(HARM)=0.000 E(CDIH)=0.253 E(NCS )=0.000 E(NOE )=51.857 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 550399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15050.523 E(kin)=1006.234 temperature=75.655 | | Etotal =-16056.757 grad(E)=13.711 E(BOND)=827.337 E(ANGL)=386.804 | | E(DIHE)=1477.316 E(IMPR)=97.863 E(VDW )=1766.707 E(ELEC)=-20670.695 | | E(HARM)=0.000 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=56.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14904.540 E(kin)=1042.686 temperature=78.396 | | Etotal =-15947.226 grad(E)=14.010 E(BOND)=814.853 E(ANGL)=392.627 | | E(DIHE)=1477.067 E(IMPR)=101.075 E(VDW )=1707.666 E(ELEC)=-20496.146 | | E(HARM)=0.000 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=54.217 | | 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)=115.772 E(kin)=24.627 temperature=1.852 | | Etotal =101.028 grad(E)=0.518 E(BOND)=25.219 E(ANGL)=16.613 | | E(DIHE)=3.138 E(IMPR)=4.791 E(VDW )=23.734 E(ELEC)=98.669 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=1.983 | | 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 550529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15105.017 E(kin)=998.923 temperature=75.105 | | Etotal =-16103.940 grad(E)=13.273 E(BOND)=829.643 E(ANGL)=359.148 | | E(DIHE)=1475.094 E(IMPR)=92.607 E(VDW )=1900.933 E(ELEC)=-20816.648 | | E(HARM)=0.000 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=54.257 | | 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)=-15085.474 E(kin)=1003.743 temperature=75.468 | | Etotal =-16089.216 grad(E)=13.449 E(BOND)=803.863 E(ANGL)=375.063 | | E(DIHE)=1476.607 E(IMPR)=96.237 E(VDW )=1833.602 E(ELEC)=-20731.577 | | E(HARM)=0.000 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=56.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.500 E(kin)=9.930 temperature=0.747 | | Etotal =14.693 grad(E)=0.204 E(BOND)=25.228 E(ANGL)=9.894 | | E(DIHE)=2.034 E(IMPR)=3.609 E(VDW )=32.426 E(ELEC)=48.785 | | E(HARM)=0.000 E(CDIH)=0.409 E(NCS )=0.000 E(NOE )=2.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14995.007 E(kin)=1023.214 temperature=76.932 | | Etotal =-16018.221 grad(E)=13.730 E(BOND)=809.358 E(ANGL)=383.845 | | E(DIHE)=1476.837 E(IMPR)=98.656 E(VDW )=1770.634 E(ELEC)=-20613.862 | | E(HARM)=0.000 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=55.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.437 E(kin)=27.050 temperature=2.034 | | Etotal =101.250 grad(E)=0.484 E(BOND)=25.815 E(ANGL)=16.250 | | E(DIHE)=2.654 E(IMPR)=4.883 E(VDW )=69.082 E(ELEC)=141.120 | | E(HARM)=0.000 E(CDIH)=0.543 E(NCS )=0.000 E(NOE )=2.622 | | 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 552034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15102.482 E(kin)=1001.898 temperature=75.329 | | Etotal =-16104.380 grad(E)=13.323 E(BOND)=811.214 E(ANGL)=365.683 | | E(DIHE)=1473.534 E(IMPR)=98.197 E(VDW )=1829.928 E(ELEC)=-20737.026 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=53.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15112.211 E(kin)=997.260 temperature=74.980 | | Etotal =-16109.471 grad(E)=13.373 E(BOND)=803.102 E(ANGL)=373.278 | | E(DIHE)=1474.323 E(IMPR)=96.907 E(VDW )=1868.550 E(ELEC)=-20778.073 | | E(HARM)=0.000 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=51.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.666 E(kin)=8.032 temperature=0.604 | | Etotal =8.963 grad(E)=0.105 E(BOND)=21.643 E(ANGL)=10.351 | | E(DIHE)=1.467 E(IMPR)=2.367 E(VDW )=26.459 E(ELEC)=38.699 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=2.810 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15034.075 E(kin)=1014.563 temperature=76.281 | | Etotal =-16048.638 grad(E)=13.611 E(BOND)=807.273 E(ANGL)=380.323 | | E(DIHE)=1475.999 E(IMPR)=98.073 E(VDW )=1803.273 E(ELEC)=-20668.599 | | E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=53.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.253 E(kin)=25.671 temperature=1.930 | | Etotal =93.336 grad(E)=0.433 E(BOND)=24.680 E(ANGL)=15.381 | | E(DIHE)=2.611 E(IMPR)=4.294 E(VDW )=74.468 E(ELEC)=140.599 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=3.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15102.411 E(kin)=982.306 temperature=73.856 | | Etotal =-16084.717 grad(E)=13.457 E(BOND)=823.197 E(ANGL)=395.874 | | E(DIHE)=1472.146 E(IMPR)=95.908 E(VDW )=1785.519 E(ELEC)=-20713.242 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=53.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15103.044 E(kin)=997.181 temperature=74.975 | | Etotal =-16100.226 grad(E)=13.397 E(BOND)=800.413 E(ANGL)=374.073 | | E(DIHE)=1473.029 E(IMPR)=95.737 E(VDW )=1792.832 E(ELEC)=-20691.299 | | E(HARM)=0.000 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=53.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.871 E(kin)=6.722 temperature=0.505 | | Etotal =7.009 grad(E)=0.113 E(BOND)=24.182 E(ANGL)=10.075 | | E(DIHE)=2.547 E(IMPR)=3.159 E(VDW )=17.664 E(ELEC)=24.968 | | E(HARM)=0.000 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=2.684 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15051.317 E(kin)=1010.217 temperature=75.955 | | Etotal =-16061.535 grad(E)=13.557 E(BOND)=805.558 E(ANGL)=378.760 | | E(DIHE)=1475.257 E(IMPR)=97.489 E(VDW )=1800.663 E(ELEC)=-20674.274 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=53.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.365 E(kin)=23.711 temperature=1.783 | | Etotal =83.934 grad(E)=0.391 E(BOND)=24.736 E(ANGL)=14.496 | | E(DIHE)=2.897 E(IMPR)=4.165 E(VDW )=65.250 E(ELEC)=122.794 | | E(HARM)=0.000 E(CDIH)=0.543 E(NCS )=0.000 E(NOE )=3.157 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 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: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 62 atoms have been selected out of 4462 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : 0.00299 -0.00872 0.00255 ang. mom. [amu A/ps] : 46010.34840 -65968.26975 60305.51786 kin. ener. [Kcal/mol] : 0.02438 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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)=-15419.767 E(kin)=664.950 temperature=49.995 | | Etotal =-16084.717 grad(E)=13.457 E(BOND)=823.197 E(ANGL)=395.874 | | E(DIHE)=1472.146 E(IMPR)=95.908 E(VDW )=1785.519 E(ELEC)=-20713.242 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=53.919 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 554671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15776.917 E(kin)=694.520 temperature=52.218 | | Etotal =-16471.437 grad(E)=10.972 E(BOND)=744.530 E(ANGL)=312.206 | | E(DIHE)=1474.060 E(IMPR)=84.485 E(VDW )=1828.803 E(ELEC)=-20970.960 | | E(HARM)=0.000 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=54.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15636.480 E(kin)=709.091 temperature=53.314 | | Etotal =-16345.571 grad(E)=11.581 E(BOND)=742.349 E(ANGL)=329.653 | | E(DIHE)=1470.381 E(IMPR)=86.909 E(VDW )=1780.769 E(ELEC)=-20809.643 | | E(HARM)=0.000 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=52.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.945 E(kin)=22.080 temperature=1.660 | | Etotal =95.438 grad(E)=0.547 E(BOND)=23.523 E(ANGL)=19.318 | | E(DIHE)=1.737 E(IMPR)=3.658 E(VDW )=18.934 E(ELEC)=81.902 | | E(HARM)=0.000 E(CDIH)=0.334 E(NCS )=0.000 E(NOE )=4.146 | | 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 555425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15832.261 E(kin)=674.584 temperature=50.720 | | Etotal =-16506.845 grad(E)=10.669 E(BOND)=766.781 E(ANGL)=303.141 | | E(DIHE)=1474.509 E(IMPR)=80.370 E(VDW )=1984.266 E(ELEC)=-21168.846 | | E(HARM)=0.000 E(CDIH)=1.063 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15814.249 E(kin)=671.130 temperature=50.460 | | Etotal =-16485.379 grad(E)=10.895 E(BOND)=734.720 E(ANGL)=313.779 | | E(DIHE)=1473.908 E(IMPR)=84.158 E(VDW )=1940.325 E(ELEC)=-21084.372 | | E(HARM)=0.000 E(CDIH)=1.043 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.484 E(kin)=9.981 temperature=0.750 | | Etotal =12.915 grad(E)=0.226 E(BOND)=19.715 E(ANGL)=6.687 | | E(DIHE)=1.986 E(IMPR)=2.341 E(VDW )=58.137 E(ELEC)=68.737 | | E(HARM)=0.000 E(CDIH)=0.208 E(NCS )=0.000 E(NOE )=0.795 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15725.364 E(kin)=690.111 temperature=51.887 | | Etotal =-16415.475 grad(E)=11.238 E(BOND)=738.534 E(ANGL)=321.716 | | E(DIHE)=1472.144 E(IMPR)=85.533 E(VDW )=1860.547 E(ELEC)=-20947.008 | | E(HARM)=0.000 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=52.000 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.416 E(kin)=25.570 temperature=1.923 | | Etotal =97.592 grad(E)=0.541 E(BOND)=22.035 E(ANGL)=16.491 | | E(DIHE)=2.567 E(IMPR)=3.365 E(VDW )=90.740 E(ELEC)=156.797 | | E(HARM)=0.000 E(CDIH)=0.279 E(NCS )=0.000 E(NOE )=3.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15828.470 E(kin)=667.576 temperature=50.193 | | Etotal =-16496.046 grad(E)=10.709 E(BOND)=745.759 E(ANGL)=309.886 | | E(DIHE)=1473.006 E(IMPR)=83.918 E(VDW )=1912.904 E(ELEC)=-21081.282 | | E(HARM)=0.000 E(CDIH)=1.069 E(NCS )=0.000 E(NOE )=58.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15835.590 E(kin)=664.446 temperature=49.957 | | Etotal =-16500.036 grad(E)=10.811 E(BOND)=731.130 E(ANGL)=313.834 | | E(DIHE)=1474.596 E(IMPR)=83.698 E(VDW )=1946.656 E(ELEC)=-21104.987 | | E(HARM)=0.000 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=54.258 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.863 E(kin)=7.732 temperature=0.581 | | Etotal =8.567 grad(E)=0.143 E(BOND)=18.744 E(ANGL)=4.617 | | E(DIHE)=1.475 E(IMPR)=3.279 E(VDW )=16.042 E(ELEC)=25.590 | | E(HARM)=0.000 E(CDIH)=0.264 E(NCS )=0.000 E(NOE )=1.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15762.106 E(kin)=681.556 temperature=51.244 | | Etotal =-16443.662 grad(E)=11.096 E(BOND)=736.066 E(ANGL)=319.089 | | E(DIHE)=1472.962 E(IMPR)=84.921 E(VDW )=1889.250 E(ELEC)=-20999.667 | | E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=52.753 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.787 E(kin)=24.540 temperature=1.845 | | Etotal =89.235 grad(E)=0.492 E(BOND)=21.284 E(ANGL)=14.220 | | E(DIHE)=2.540 E(IMPR)=3.447 E(VDW )=84.986 E(ELEC)=148.844 | | E(HARM)=0.000 E(CDIH)=0.304 E(NCS )=0.000 E(NOE )=2.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15807.708 E(kin)=660.042 temperature=49.626 | | Etotal =-16467.750 grad(E)=11.135 E(BOND)=755.059 E(ANGL)=318.508 | | E(DIHE)=1471.692 E(IMPR)=94.391 E(VDW )=1895.269 E(ELEC)=-21053.139 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=49.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15817.984 E(kin)=662.538 temperature=49.814 | | Etotal =-16480.521 grad(E)=10.886 E(BOND)=730.552 E(ANGL)=315.149 | | E(DIHE)=1472.990 E(IMPR)=85.482 E(VDW )=1884.266 E(ELEC)=-21022.253 | | E(HARM)=0.000 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=52.328 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.894 E(kin)=5.850 temperature=0.440 | | Etotal =8.757 grad(E)=0.134 E(BOND)=17.765 E(ANGL)=5.448 | | E(DIHE)=1.436 E(IMPR)=3.643 E(VDW )=12.075 E(ELEC)=24.522 | | E(HARM)=0.000 E(CDIH)=0.324 E(NCS )=0.000 E(NOE )=3.248 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15776.076 E(kin)=676.801 temperature=50.886 | | Etotal =-16452.877 grad(E)=11.044 E(BOND)=734.688 E(ANGL)=318.104 | | E(DIHE)=1472.969 E(IMPR)=85.062 E(VDW )=1888.004 E(ELEC)=-21005.314 | | E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=52.647 | | 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 200 steps ----------------------- | E(kin)+E(total)=98.169 E(kin)=22.979 temperature=1.728 | | Etotal =79.032 grad(E)=0.441 E(BOND)=20.600 E(ANGL)=12.727 | | E(DIHE)=2.314 E(IMPR)=3.506 E(VDW )=73.879 E(ELEC)=129.854 | | E(HARM)=0.000 E(CDIH)=0.309 E(NCS )=0.000 E(NOE )=2.972 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 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: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 SELRPN: 532 atoms have been selected out of 4462 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 SELRPN: 4462 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 SELRPN: 2 atoms have been selected out of 4462 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: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 SELRPN: 6 atoms have been selected out of 4462 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: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 SELRPN: 1 atoms have been selected out of 4462 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 62 atoms have been selected out of 4462 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 SELRPN: 67 atoms have been selected out of 4462 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4462 atoms have been selected out of 4462 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= 13386 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/ps] : -0.01232 -0.00271 0.00303 ang. mom. [amu A/ps] : -50607.90012 -55661.56404 -38493.84060 kin. ener. [Kcal/mol] : 0.04487 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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)=-16136.975 E(kin)=330.775 temperature=24.870 | | Etotal =-16467.750 grad(E)=11.135 E(BOND)=755.059 E(ANGL)=318.508 | | E(DIHE)=1471.692 E(IMPR)=94.391 E(VDW )=1895.269 E(ELEC)=-21053.139 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=49.817 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16493.204 E(kin)=345.224 temperature=25.956 | | Etotal =-16838.429 grad(E)=7.782 E(BOND)=671.172 E(ANGL)=256.332 | | E(DIHE)=1470.173 E(IMPR)=70.105 E(VDW )=1929.698 E(ELEC)=-21290.751 | | E(HARM)=0.000 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=53.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16363.624 E(kin)=376.040 temperature=28.273 | | Etotal =-16739.663 grad(E)=8.464 E(BOND)=667.703 E(ANGL)=266.275 | | E(DIHE)=1470.956 E(IMPR)=75.369 E(VDW )=1881.735 E(ELEC)=-21154.338 | | E(HARM)=0.000 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=51.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.667 E(kin)=25.252 temperature=1.899 | | Etotal =90.451 grad(E)=0.725 E(BOND)=22.674 E(ANGL)=13.167 | | E(DIHE)=1.295 E(IMPR)=5.300 E(VDW )=20.826 E(ELEC)=75.569 | | E(HARM)=0.000 E(CDIH)=0.204 E(NCS )=0.000 E(NOE )=1.366 | | 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 558584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16540.686 E(kin)=336.807 temperature=25.323 | | Etotal =-16877.493 grad(E)=7.332 E(BOND)=683.348 E(ANGL)=241.850 | | E(DIHE)=1470.260 E(IMPR)=69.388 E(VDW )=2010.306 E(ELEC)=-21405.413 | | E(HARM)=0.000 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=51.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16520.275 E(kin)=338.010 temperature=25.414 | | Etotal =-16858.285 grad(E)=7.631 E(BOND)=656.343 E(ANGL)=252.472 | | E(DIHE)=1469.895 E(IMPR)=70.673 E(VDW )=1984.450 E(ELEC)=-21343.603 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=50.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.116 E(kin)=7.682 temperature=0.578 | | Etotal =13.293 grad(E)=0.284 E(BOND)=17.355 E(ANGL)=5.774 | | E(DIHE)=1.207 E(IMPR)=1.946 E(VDW )=27.529 E(ELEC)=37.544 | | E(HARM)=0.000 E(CDIH)=0.166 E(NCS )=0.000 E(NOE )=1.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16441.950 E(kin)=357.025 temperature=26.843 | | Etotal =-16798.974 grad(E)=8.048 E(BOND)=662.023 E(ANGL)=259.373 | | E(DIHE)=1470.426 E(IMPR)=73.021 E(VDW )=1933.093 E(ELEC)=-21248.971 | | E(HARM)=0.000 E(CDIH)=0.710 E(NCS )=0.000 E(NOE )=51.350 | | 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)=110.552 E(kin)=26.644 temperature=2.003 | | Etotal =87.732 grad(E)=0.690 E(BOND)=20.974 E(ANGL)=12.288 | | E(DIHE)=1.360 E(IMPR)=4.631 E(VDW )=56.863 E(ELEC)=111.872 | | E(HARM)=0.000 E(CDIH)=0.186 E(NCS )=0.000 E(NOE )=1.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16527.600 E(kin)=339.571 temperature=25.531 | | Etotal =-16867.171 grad(E)=7.439 E(BOND)=669.894 E(ANGL)=244.823 | | E(DIHE)=1469.718 E(IMPR)=65.747 E(VDW )=1936.157 E(ELEC)=-21306.087 | | E(HARM)=0.000 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=51.422 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16536.384 E(kin)=331.046 temperature=24.890 | | Etotal =-16867.430 grad(E)=7.546 E(BOND)=654.554 E(ANGL)=247.784 | | E(DIHE)=1469.908 E(IMPR)=70.229 E(VDW )=1979.292 E(ELEC)=-21340.902 | | E(HARM)=0.000 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=50.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.088 E(kin)=5.859 temperature=0.441 | | Etotal =8.559 grad(E)=0.178 E(BOND)=14.855 E(ANGL)=3.548 | | E(DIHE)=1.141 E(IMPR)=2.242 E(VDW )=23.373 E(ELEC)=32.021 | | E(HARM)=0.000 E(CDIH)=0.290 E(NCS )=0.000 E(NOE )=1.628 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16473.428 E(kin)=348.365 temperature=26.192 | | Etotal =-16821.793 grad(E)=7.881 E(BOND)=659.533 E(ANGL)=255.510 | | E(DIHE)=1470.253 E(IMPR)=72.091 E(VDW )=1948.492 E(ELEC)=-21279.614 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=51.130 | | 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)=100.707 E(kin)=25.193 temperature=1.894 | | Etotal =78.721 grad(E)=0.620 E(BOND)=19.474 E(ANGL)=11.606 | | E(DIHE)=1.314 E(IMPR)=4.208 E(VDW )=53.028 E(ELEC)=102.779 | | E(HARM)=0.000 E(CDIH)=0.268 E(NCS )=0.000 E(NOE )=1.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16498.451 E(kin)=326.236 temperature=24.529 | | Etotal =-16824.687 grad(E)=8.018 E(BOND)=674.837 E(ANGL)=260.268 | | E(DIHE)=1469.536 E(IMPR)=73.760 E(VDW )=1908.018 E(ELEC)=-21264.579 | | E(HARM)=0.000 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=52.657 | | 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)=-16514.913 E(kin)=328.830 temperature=24.724 | | Etotal =-16843.743 grad(E)=7.672 E(BOND)=653.456 E(ANGL)=250.080 | | E(DIHE)=1467.741 E(IMPR)=70.976 E(VDW )=1917.576 E(ELEC)=-21255.653 | | E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=51.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.369 E(kin)=3.799 temperature=0.286 | | Etotal =10.495 grad(E)=0.147 E(BOND)=14.838 E(ANGL)=4.531 | | E(DIHE)=1.030 E(IMPR)=2.452 E(VDW )=10.664 E(ELEC)=21.813 | | E(HARM)=0.000 E(CDIH)=0.177 E(NCS )=0.000 E(NOE )=2.401 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16483.799 E(kin)=343.481 temperature=25.825 | | Etotal =-16827.280 grad(E)=7.828 E(BOND)=658.014 E(ANGL)=254.153 | | E(DIHE)=1469.625 E(IMPR)=71.812 E(VDW )=1940.763 E(ELEC)=-21273.624 | | E(HARM)=0.000 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=51.179 | | 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 200 steps ----------------------- | E(kin)+E(total)=89.169 E(kin)=23.477 temperature=1.765 | | Etotal =69.034 grad(E)=0.549 E(BOND)=18.611 E(ANGL)=10.568 | | E(DIHE)=1.656 E(IMPR)=3.875 E(VDW )=48.131 E(ELEC)=90.273 | | E(HARM)=0.000 E(CDIH)=0.249 E(NCS )=0.000 E(NOE )=1.893 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -23.99778 14.50050 10.81811 velocity [A/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= 13386 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16824.687 grad(E)=8.018 E(BOND)=674.837 E(ANGL)=260.268 | | E(DIHE)=1469.536 E(IMPR)=73.760 E(VDW )=1908.018 E(ELEC)=-21264.579 | | E(HARM)=0.000 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=52.657 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16832.546 grad(E)=7.700 E(BOND)=671.074 E(ANGL)=256.560 | | E(DIHE)=1469.534 E(IMPR)=73.165 E(VDW )=1907.911 E(ELEC)=-21264.267 | | E(HARM)=0.000 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=52.669 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16888.861 grad(E)=5.148 E(BOND)=642.131 E(ANGL)=230.550 | | E(DIHE)=1469.562 E(IMPR)=69.736 E(VDW )=1907.051 E(ELEC)=-21261.465 | | E(HARM)=0.000 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=52.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16925.140 grad(E)=4.545 E(BOND)=613.511 E(ANGL)=216.661 | | E(DIHE)=1469.815 E(IMPR)=71.736 E(VDW )=1906.058 E(ELEC)=-21256.805 | | E(HARM)=0.000 E(CDIH)=0.903 E(NCS )=0.000 E(NOE )=52.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16939.806 grad(E)=6.731 E(BOND)=591.383 E(ANGL)=213.554 | | E(DIHE)=1469.161 E(IMPR)=82.084 E(VDW )=1904.346 E(ELEC)=-21254.307 | | E(HARM)=0.000 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=53.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16946.028 grad(E)=4.050 E(BOND)=597.261 E(ANGL)=214.136 | | E(DIHE)=1469.354 E(IMPR)=69.572 E(VDW )=1904.906 E(ELEC)=-21255.190 | | E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=53.065 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-16969.206 grad(E)=2.262 E(BOND)=584.566 E(ANGL)=208.930 | | E(DIHE)=1469.295 E(IMPR)=65.355 E(VDW )=1903.463 E(ELEC)=-21254.724 | | E(HARM)=0.000 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=53.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16973.574 grad(E)=2.635 E(BOND)=581.588 E(ANGL)=207.626 | | E(DIHE)=1469.320 E(IMPR)=65.752 E(VDW )=1902.635 E(ELEC)=-21254.415 | | E(HARM)=0.000 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=53.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16980.735 grad(E)=3.504 E(BOND)=577.181 E(ANGL)=205.628 | | E(DIHE)=1469.151 E(IMPR)=67.394 E(VDW )=1901.101 E(ELEC)=-21255.087 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=53.114 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16981.987 grad(E)=2.420 E(BOND)=577.959 E(ANGL)=205.913 | | E(DIHE)=1469.167 E(IMPR)=64.473 E(VDW )=1901.508 E(ELEC)=-21254.900 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=53.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16992.467 grad(E)=1.847 E(BOND)=573.527 E(ANGL)=203.502 | | E(DIHE)=1469.191 E(IMPR)=63.226 E(VDW )=1900.372 E(ELEC)=-21256.125 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=53.009 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-16995.545 grad(E)=2.758 E(BOND)=571.607 E(ANGL)=202.354 | | E(DIHE)=1469.275 E(IMPR)=65.180 E(VDW )=1899.450 E(ELEC)=-21257.233 | | E(HARM)=0.000 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=52.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-17009.219 grad(E)=2.231 E(BOND)=568.391 E(ANGL)=200.264 | | E(DIHE)=1469.225 E(IMPR)=63.338 E(VDW )=1897.748 E(ELEC)=-21261.654 | | E(HARM)=0.000 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=52.657 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17009.220 grad(E)=2.249 E(BOND)=568.395 E(ANGL)=200.265 | | E(DIHE)=1469.226 E(IMPR)=63.380 E(VDW )=1897.737 E(ELEC)=-21261.690 | | E(HARM)=0.000 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=52.656 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17019.947 grad(E)=2.377 E(BOND)=567.724 E(ANGL)=199.023 | | E(DIHE)=1469.166 E(IMPR)=63.013 E(VDW )=1896.560 E(ELEC)=-21268.526 | | E(HARM)=0.000 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=52.401 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-17020.309 grad(E)=2.857 E(BOND)=568.171 E(ANGL)=199.058 | | E(DIHE)=1469.162 E(IMPR)=63.941 E(VDW )=1896.355 E(ELEC)=-21270.023 | | E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=52.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17031.458 grad(E)=2.833 E(BOND)=571.583 E(ANGL)=198.820 | | E(DIHE)=1469.060 E(IMPR)=63.148 E(VDW )=1895.275 E(ELEC)=-21281.923 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=51.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-17031.458 grad(E)=2.848 E(BOND)=571.612 E(ANGL)=198.826 | | E(DIHE)=1469.060 E(IMPR)=63.183 E(VDW )=1895.271 E(ELEC)=-21281.986 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=51.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-17046.152 grad(E)=1.950 E(BOND)=574.475 E(ANGL)=198.393 | | E(DIHE)=1468.957 E(IMPR)=61.907 E(VDW )=1894.820 E(ELEC)=-21296.775 | | E(HARM)=0.000 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=51.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-17047.905 grad(E)=2.546 E(BOND)=577.449 E(ANGL)=199.296 | | E(DIHE)=1468.938 E(IMPR)=63.568 E(VDW )=1894.876 E(ELEC)=-21303.915 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=51.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17057.941 grad(E)=2.793 E(BOND)=583.737 E(ANGL)=199.029 | | E(DIHE)=1468.357 E(IMPR)=65.586 E(VDW )=1895.081 E(ELEC)=-21320.799 | | E(HARM)=0.000 E(CDIH)=0.551 E(NCS )=0.000 E(NOE )=50.518 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17058.534 grad(E)=2.206 E(BOND)=581.807 E(ANGL)=198.814 | | E(DIHE)=1468.457 E(IMPR)=63.809 E(VDW )=1894.949 E(ELEC)=-21317.583 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=50.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17064.890 grad(E)=2.111 E(BOND)=584.941 E(ANGL)=197.950 | | E(DIHE)=1468.113 E(IMPR)=63.588 E(VDW )=1895.171 E(ELEC)=-21325.314 | | E(HARM)=0.000 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=50.172 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17065.167 grad(E)=1.712 E(BOND)=584.043 E(ANGL)=197.913 | | E(DIHE)=1468.164 E(IMPR)=62.880 E(VDW )=1895.099 E(ELEC)=-21324.006 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=50.250 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17070.166 grad(E)=1.349 E(BOND)=583.443 E(ANGL)=197.172 | | E(DIHE)=1467.939 E(IMPR)=62.142 E(VDW )=1895.191 E(ELEC)=-21326.576 | | E(HARM)=0.000 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=50.010 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17070.506 grad(E)=1.710 E(BOND)=583.532 E(ANGL)=197.106 | | E(DIHE)=1467.869 E(IMPR)=62.718 E(VDW )=1895.253 E(ELEC)=-21327.440 | | E(HARM)=0.000 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=49.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17077.730 grad(E)=1.367 E(BOND)=581.104 E(ANGL)=195.959 | | E(DIHE)=1467.919 E(IMPR)=62.551 E(VDW )=1895.408 E(ELEC)=-21330.912 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=49.656 | | 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= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-17078.774 grad(E)=1.900 E(BOND)=580.712 E(ANGL)=195.901 | | E(DIHE)=1467.980 E(IMPR)=63.680 E(VDW )=1895.609 E(ELEC)=-21332.812 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=49.520 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17084.224 grad(E)=2.963 E(BOND)=577.943 E(ANGL)=197.046 | | E(DIHE)=1467.905 E(IMPR)=65.899 E(VDW )=1896.305 E(ELEC)=-21339.089 | | E(HARM)=0.000 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=49.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-17084.940 grad(E)=2.156 E(BOND)=578.230 E(ANGL)=196.494 | | E(DIHE)=1467.908 E(IMPR)=64.009 E(VDW )=1896.063 E(ELEC)=-21337.501 | | E(HARM)=0.000 E(CDIH)=0.601 E(NCS )=0.000 E(NOE )=49.254 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17090.185 grad(E)=1.743 E(BOND)=576.430 E(ANGL)=197.866 | | E(DIHE)=1467.267 E(IMPR)=63.670 E(VDW )=1896.804 E(ELEC)=-21341.838 | | E(HARM)=0.000 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=49.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17090.305 grad(E)=1.490 E(BOND)=576.476 E(ANGL)=197.580 | | E(DIHE)=1467.344 E(IMPR)=63.245 E(VDW )=1896.685 E(ELEC)=-21341.278 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=49.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17093.909 grad(E)=1.011 E(BOND)=575.074 E(ANGL)=197.299 | | E(DIHE)=1467.330 E(IMPR)=62.232 E(VDW )=1897.049 E(ELEC)=-21342.551 | | E(HARM)=0.000 E(CDIH)=0.521 E(NCS )=0.000 E(NOE )=49.138 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17094.628 grad(E)=1.364 E(BOND)=574.616 E(ANGL)=197.398 | | E(DIHE)=1467.344 E(IMPR)=62.414 E(VDW )=1897.342 E(ELEC)=-21343.419 | | E(HARM)=0.000 E(CDIH)=0.515 E(NCS )=0.000 E(NOE )=49.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17098.741 grad(E)=1.552 E(BOND)=573.570 E(ANGL)=195.988 | | E(DIHE)=1467.340 E(IMPR)=62.520 E(VDW )=1898.092 E(ELEC)=-21346.108 | | E(HARM)=0.000 E(CDIH)=0.524 E(NCS )=0.000 E(NOE )=49.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-17098.817 grad(E)=1.782 E(BOND)=573.520 E(ANGL)=195.847 | | E(DIHE)=1467.342 E(IMPR)=62.885 E(VDW )=1898.224 E(ELEC)=-21346.525 | | E(HARM)=0.000 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=49.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17104.048 grad(E)=1.361 E(BOND)=573.761 E(ANGL)=194.713 | | E(DIHE)=1467.655 E(IMPR)=62.072 E(VDW )=1899.377 E(ELEC)=-21351.765 | | E(HARM)=0.000 E(CDIH)=0.514 E(NCS )=0.000 E(NOE )=49.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-17104.393 grad(E)=1.713 E(BOND)=574.169 E(ANGL)=194.555 | | E(DIHE)=1467.771 E(IMPR)=62.557 E(VDW )=1899.810 E(ELEC)=-21353.487 | | E(HARM)=0.000 E(CDIH)=0.510 E(NCS )=0.000 E(NOE )=49.722 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-17109.558 grad(E)=1.577 E(BOND)=576.853 E(ANGL)=194.477 | | E(DIHE)=1468.070 E(IMPR)=62.057 E(VDW )=1901.790 E(ELEC)=-21363.320 | | E(HARM)=0.000 E(CDIH)=0.461 E(NCS )=0.000 E(NOE )=50.052 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17109.558 grad(E)=1.581 E(BOND)=576.865 E(ANGL)=194.480 | | E(DIHE)=1468.071 E(IMPR)=62.065 E(VDW )=1901.797 E(ELEC)=-21363.350 | | E(HARM)=0.000 E(CDIH)=0.461 E(NCS )=0.000 E(NOE )=50.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17113.377 grad(E)=1.885 E(BOND)=579.224 E(ANGL)=194.210 | | E(DIHE)=1468.259 E(IMPR)=61.893 E(VDW )=1903.827 E(ELEC)=-21371.602 | | E(HARM)=0.000 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=50.336 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-17113.447 grad(E)=1.653 E(BOND)=578.838 E(ANGL)=194.173 | | E(DIHE)=1468.235 E(IMPR)=61.597 E(VDW )=1903.572 E(ELEC)=-21370.634 | | E(HARM)=0.000 E(CDIH)=0.473 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17117.159 grad(E)=1.354 E(BOND)=580.621 E(ANGL)=193.345 | | E(DIHE)=1468.451 E(IMPR)=60.815 E(VDW )=1905.524 E(ELEC)=-21376.959 | | E(HARM)=0.000 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=50.556 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17117.166 grad(E)=1.293 E(BOND)=580.503 E(ANGL)=193.360 | | E(DIHE)=1468.440 E(IMPR)=60.749 E(VDW )=1905.434 E(ELEC)=-21376.685 | | E(HARM)=0.000 E(CDIH)=0.487 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17120.488 grad(E)=0.914 E(BOND)=580.275 E(ANGL)=192.351 | | E(DIHE)=1468.345 E(IMPR)=60.252 E(VDW )=1906.538 E(ELEC)=-21379.456 | | E(HARM)=0.000 E(CDIH)=0.490 E(NCS )=0.000 E(NOE )=50.718 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0002 ----------------------- | Etotal =-17121.362 grad(E)=1.285 E(BOND)=580.736 E(ANGL)=191.907 | | E(DIHE)=1468.274 E(IMPR)=60.583 E(VDW )=1907.535 E(ELEC)=-21381.766 | | E(HARM)=0.000 E(CDIH)=0.499 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0004 ----------------------- | Etotal =-17122.810 grad(E)=2.349 E(BOND)=581.730 E(ANGL)=192.629 | | E(DIHE)=1467.869 E(IMPR)=62.128 E(VDW )=1909.641 E(ELEC)=-21388.314 | | E(HARM)=0.000 E(CDIH)=0.467 E(NCS )=0.000 E(NOE )=51.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-17123.869 grad(E)=1.332 E(BOND)=581.038 E(ANGL)=192.148 | | E(DIHE)=1468.017 E(IMPR)=60.453 E(VDW )=1908.775 E(ELEC)=-21385.744 | | E(HARM)=0.000 E(CDIH)=0.474 E(NCS )=0.000 E(NOE )=50.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17126.582 grad(E)=1.155 E(BOND)=581.247 E(ANGL)=192.666 | | E(DIHE)=1467.702 E(IMPR)=60.301 E(VDW )=1910.181 E(ELEC)=-21390.085 | | E(HARM)=0.000 E(CDIH)=0.471 E(NCS )=0.000 E(NOE )=50.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17126.600 grad(E)=1.253 E(BOND)=581.320 E(ANGL)=192.750 | | E(DIHE)=1467.674 E(IMPR)=60.411 E(VDW )=1910.313 E(ELEC)=-21390.473 | | E(HARM)=0.000 E(CDIH)=0.471 E(NCS )=0.000 E(NOE )=50.933 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17129.330 grad(E)=1.176 E(BOND)=580.482 E(ANGL)=192.701 | | E(DIHE)=1467.441 E(IMPR)=60.554 E(VDW )=1911.840 E(ELEC)=-21393.571 | | E(HARM)=0.000 E(CDIH)=0.481 E(NCS )=0.000 E(NOE )=50.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17129.375 grad(E)=1.335 E(BOND)=580.431 E(ANGL)=192.748 | | E(DIHE)=1467.411 E(IMPR)=60.786 E(VDW )=1912.074 E(ELEC)=-21394.023 | | E(HARM)=0.000 E(CDIH)=0.484 E(NCS )=0.000 E(NOE )=50.714 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17132.208 grad(E)=1.195 E(BOND)=578.731 E(ANGL)=192.324 | | E(DIHE)=1467.324 E(IMPR)=60.872 E(VDW )=1913.931 E(ELEC)=-21396.303 | | E(HARM)=0.000 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=50.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17132.209 grad(E)=1.219 E(BOND)=578.709 E(ANGL)=192.325 | | E(DIHE)=1467.322 E(IMPR)=60.906 E(VDW )=1913.973 E(ELEC)=-21396.351 | | E(HARM)=0.000 E(CDIH)=0.514 E(NCS )=0.000 E(NOE )=50.394 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17134.606 grad(E)=0.986 E(BOND)=576.807 E(ANGL)=192.299 | | E(DIHE)=1467.304 E(IMPR)=60.434 E(VDW )=1915.540 E(ELEC)=-21397.653 | | E(HARM)=0.000 E(CDIH)=0.501 E(NCS )=0.000 E(NOE )=50.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17134.606 grad(E)=0.995 E(BOND)=576.794 E(ANGL)=192.302 | | E(DIHE)=1467.304 E(IMPR)=60.442 E(VDW )=1915.555 E(ELEC)=-21397.665 | | E(HARM)=0.000 E(CDIH)=0.501 E(NCS )=0.000 E(NOE )=50.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17136.699 grad(E)=0.699 E(BOND)=576.306 E(ANGL)=192.693 | | E(DIHE)=1467.259 E(IMPR)=59.948 E(VDW )=1916.786 E(ELEC)=-21400.232 | | E(HARM)=0.000 E(CDIH)=0.473 E(NCS )=0.000 E(NOE )=50.068 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-17136.933 grad(E)=0.911 E(BOND)=576.324 E(ANGL)=193.034 | | E(DIHE)=1467.245 E(IMPR)=60.010 E(VDW )=1917.380 E(ELEC)=-21401.423 | | E(HARM)=0.000 E(CDIH)=0.470 E(NCS )=0.000 E(NOE )=50.028 | | 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= 59 ------ stepsize= 0.0004 ----------------------- | Etotal =-17138.965 grad(E)=1.124 E(BOND)=577.274 E(ANGL)=193.393 | | E(DIHE)=1467.050 E(IMPR)=60.339 E(VDW )=1919.169 E(ELEC)=-21406.684 | | E(HARM)=0.000 E(CDIH)=0.498 E(NCS )=0.000 E(NOE )=49.996 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17138.968 grad(E)=1.167 E(BOND)=577.332 E(ANGL)=193.421 | | E(DIHE)=1467.042 E(IMPR)=60.391 E(VDW )=1919.241 E(ELEC)=-21406.890 | | E(HARM)=0.000 E(CDIH)=0.500 E(NCS )=0.000 E(NOE )=49.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17140.892 grad(E)=1.170 E(BOND)=578.810 E(ANGL)=193.200 | | E(DIHE)=1466.905 E(IMPR)=60.450 E(VDW )=1921.305 E(ELEC)=-21412.110 | | E(HARM)=0.000 E(CDIH)=0.559 E(NCS )=0.000 E(NOE )=49.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17140.898 grad(E)=1.108 E(BOND)=578.713 E(ANGL)=193.197 | | E(DIHE)=1466.911 E(IMPR)=60.381 E(VDW )=1921.196 E(ELEC)=-21411.841 | | E(HARM)=0.000 E(CDIH)=0.555 E(NCS )=0.000 E(NOE )=49.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17143.025 grad(E)=0.879 E(BOND)=579.338 E(ANGL)=191.900 | | E(DIHE)=1466.929 E(IMPR)=60.228 E(VDW )=1923.123 E(ELEC)=-21415.122 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=50.018 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17143.132 grad(E)=1.083 E(BOND)=579.633 E(ANGL)=191.622 | | E(DIHE)=1466.937 E(IMPR)=60.442 E(VDW )=1923.683 E(ELEC)=-21416.043 | | E(HARM)=0.000 E(CDIH)=0.565 E(NCS )=0.000 E(NOE )=50.028 | | 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= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-17144.416 grad(E)=1.394 E(BOND)=580.588 E(ANGL)=190.444 | | E(DIHE)=1466.897 E(IMPR)=60.919 E(VDW )=1925.943 E(ELEC)=-21419.889 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=50.121 | | 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= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-17144.657 grad(E)=0.949 E(BOND)=580.196 E(ANGL)=190.703 | | E(DIHE)=1466.906 E(IMPR)=60.398 E(VDW )=1925.284 E(ELEC)=-21418.797 | | E(HARM)=0.000 E(CDIH)=0.560 E(NCS )=0.000 E(NOE )=50.093 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17146.146 grad(E)=0.736 E(BOND)=580.689 E(ANGL)=190.555 | | E(DIHE)=1466.906 E(IMPR)=60.227 E(VDW )=1926.468 E(ELEC)=-21421.700 | | E(HARM)=0.000 E(CDIH)=0.556 E(NCS )=0.000 E(NOE )=50.154 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17146.266 grad(E)=0.946 E(BOND)=580.980 E(ANGL)=190.561 | | E(DIHE)=1466.908 E(IMPR)=60.414 E(VDW )=1926.926 E(ELEC)=-21422.788 | | E(HARM)=0.000 E(CDIH)=0.555 E(NCS )=0.000 E(NOE )=50.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17148.113 grad(E)=0.750 E(BOND)=581.859 E(ANGL)=191.226 | | E(DIHE)=1467.072 E(IMPR)=59.757 E(VDW )=1928.691 E(ELEC)=-21427.487 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=50.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17148.157 grad(E)=0.868 E(BOND)=582.095 E(ANGL)=191.401 | | E(DIHE)=1467.103 E(IMPR)=59.777 E(VDW )=1929.019 E(ELEC)=-21428.330 | | E(HARM)=0.000 E(CDIH)=0.578 E(NCS )=0.000 E(NOE )=50.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-17149.868 grad(E)=0.919 E(BOND)=582.171 E(ANGL)=191.504 | | E(DIHE)=1467.418 E(IMPR)=59.647 E(VDW )=1930.951 E(ELEC)=-21432.171 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=50.036 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17149.879 grad(E)=0.994 E(BOND)=582.217 E(ANGL)=191.536 | | E(DIHE)=1467.445 E(IMPR)=59.701 E(VDW )=1931.120 E(ELEC)=-21432.497 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=50.023 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17150.767 grad(E)=1.409 E(BOND)=581.597 E(ANGL)=191.467 | | E(DIHE)=1467.461 E(IMPR)=60.309 E(VDW )=1933.238 E(ELEC)=-21435.210 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=49.792 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17151.039 grad(E)=0.892 E(BOND)=581.709 E(ANGL)=191.425 | | E(DIHE)=1467.453 E(IMPR)=59.723 E(VDW )=1932.534 E(ELEC)=-21434.327 | | E(HARM)=0.000 E(CDIH)=0.578 E(NCS )=0.000 E(NOE )=49.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17152.381 grad(E)=0.602 E(BOND)=580.843 E(ANGL)=191.170 | | E(DIHE)=1467.371 E(IMPR)=59.716 E(VDW )=1933.677 E(ELEC)=-21435.474 | | E(HARM)=0.000 E(CDIH)=0.578 E(NCS )=0.000 E(NOE )=49.737 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17152.711 grad(E)=0.815 E(BOND)=580.370 E(ANGL)=191.124 | | E(DIHE)=1467.309 E(IMPR)=60.038 E(VDW )=1934.617 E(ELEC)=-21436.386 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=49.637 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17153.992 grad(E)=0.945 E(BOND)=579.793 E(ANGL)=191.546 | | E(DIHE)=1467.209 E(IMPR)=60.236 E(VDW )=1936.369 E(ELEC)=-21439.253 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=49.521 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17154.002 grad(E)=0.868 E(BOND)=579.810 E(ANGL)=191.496 | | E(DIHE)=1467.216 E(IMPR)=60.159 E(VDW )=1936.227 E(ELEC)=-21439.025 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=49.530 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17155.091 grad(E)=0.914 E(BOND)=579.884 E(ANGL)=192.254 | | E(DIHE)=1467.138 E(IMPR)=60.291 E(VDW )=1937.844 E(ELEC)=-21442.558 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=49.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17155.118 grad(E)=0.782 E(BOND)=579.838 E(ANGL)=192.126 | | E(DIHE)=1467.148 E(IMPR)=60.167 E(VDW )=1937.622 E(ELEC)=-21442.083 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=49.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17156.262 grad(E)=0.653 E(BOND)=579.782 E(ANGL)=192.306 | | E(DIHE)=1467.165 E(IMPR)=60.035 E(VDW )=1938.785 E(ELEC)=-21444.389 | | E(HARM)=0.000 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=49.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17156.343 grad(E)=0.836 E(BOND)=579.842 E(ANGL)=192.420 | | E(DIHE)=1467.175 E(IMPR)=60.154 E(VDW )=1939.193 E(ELEC)=-21445.180 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=49.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17157.357 grad(E)=1.044 E(BOND)=580.001 E(ANGL)=192.204 | | E(DIHE)=1467.251 E(IMPR)=59.983 E(VDW )=1940.911 E(ELEC)=-21447.821 | | E(HARM)=0.000 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=49.471 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17157.388 grad(E)=0.883 E(BOND)=579.943 E(ANGL)=192.214 | | E(DIHE)=1467.239 E(IMPR)=59.892 E(VDW )=1940.656 E(ELEC)=-21447.437 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=49.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17158.566 grad(E)=0.680 E(BOND)=580.477 E(ANGL)=191.908 | | E(DIHE)=1467.208 E(IMPR)=59.415 E(VDW )=1942.259 E(ELEC)=-21450.020 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=49.520 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17158.586 grad(E)=0.769 E(BOND)=580.591 E(ANGL)=191.888 | | E(DIHE)=1467.204 E(IMPR)=59.430 E(VDW )=1942.496 E(ELEC)=-21450.395 | | E(HARM)=0.000 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=49.529 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17159.818 grad(E)=0.544 E(BOND)=581.333 E(ANGL)=191.734 | | E(DIHE)=1467.040 E(IMPR)=59.302 E(VDW )=1943.856 E(ELEC)=-21453.390 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=49.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17159.996 grad(E)=0.730 E(BOND)=581.885 E(ANGL)=191.741 | | E(DIHE)=1466.954 E(IMPR)=59.467 E(VDW )=1944.621 E(ELEC)=-21455.034 | | E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=49.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-17161.228 grad(E)=0.768 E(BOND)=583.071 E(ANGL)=191.869 | | E(DIHE)=1466.956 E(IMPR)=59.487 E(VDW )=1946.628 E(ELEC)=-21459.747 | | E(HARM)=0.000 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=49.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17161.229 grad(E)=0.746 E(BOND)=583.028 E(ANGL)=191.860 | | E(DIHE)=1466.955 E(IMPR)=59.470 E(VDW )=1946.571 E(ELEC)=-21459.617 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=49.871 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-17162.028 grad(E)=1.072 E(BOND)=583.368 E(ANGL)=191.874 | | E(DIHE)=1467.043 E(IMPR)=59.331 E(VDW )=1948.580 E(ELEC)=-21462.855 | | E(HARM)=0.000 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=50.006 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-17162.141 grad(E)=0.769 E(BOND)=583.213 E(ANGL)=191.830 | | E(DIHE)=1467.018 E(IMPR)=59.167 E(VDW )=1948.050 E(ELEC)=-21462.014 | | E(HARM)=0.000 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=49.970 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17163.067 grad(E)=0.768 E(BOND)=582.876 E(ANGL)=191.539 | | E(DIHE)=1466.853 E(IMPR)=59.163 E(VDW )=1949.602 E(ELEC)=-21463.790 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=50.038 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17163.067 grad(E)=0.780 E(BOND)=582.873 E(ANGL)=191.536 | | E(DIHE)=1466.851 E(IMPR)=59.171 E(VDW )=1949.627 E(ELEC)=-21463.818 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=50.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17164.095 grad(E)=0.689 E(BOND)=582.391 E(ANGL)=191.235 | | E(DIHE)=1466.772 E(IMPR)=59.182 E(VDW )=1951.246 E(ELEC)=-21465.730 | | E(HARM)=0.000 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=50.121 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17164.107 grad(E)=0.767 E(BOND)=582.358 E(ANGL)=191.215 | | E(DIHE)=1466.764 E(IMPR)=59.249 E(VDW )=1951.448 E(ELEC)=-21465.964 | | E(HARM)=0.000 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=50.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17165.099 grad(E)=0.823 E(BOND)=582.061 E(ANGL)=191.220 | | E(DIHE)=1466.810 E(IMPR)=59.372 E(VDW )=1953.315 E(ELEC)=-21468.806 | | E(HARM)=0.000 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=50.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17165.100 grad(E)=0.812 E(BOND)=582.062 E(ANGL)=191.218 | | E(DIHE)=1466.810 E(IMPR)=59.362 E(VDW )=1953.291 E(ELEC)=-21468.769 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=50.238 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17166.157 grad(E)=0.609 E(BOND)=581.925 E(ANGL)=191.524 | | E(DIHE)=1466.898 E(IMPR)=59.208 E(VDW )=1955.166 E(ELEC)=-21471.872 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=50.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17166.161 grad(E)=0.648 E(BOND)=581.931 E(ANGL)=191.557 | | E(DIHE)=1466.905 E(IMPR)=59.236 E(VDW )=1955.298 E(ELEC)=-21472.087 | | E(HARM)=0.000 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=50.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17167.111 grad(E)=0.469 E(BOND)=581.520 E(ANGL)=191.237 | | E(DIHE)=1466.884 E(IMPR)=59.321 E(VDW )=1956.544 E(ELEC)=-21473.612 | | E(HARM)=0.000 E(CDIH)=0.657 E(NCS )=0.000 E(NOE )=50.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-17167.293 grad(E)=0.651 E(BOND)=581.415 E(ANGL)=191.126 | | E(DIHE)=1466.874 E(IMPR)=59.530 E(VDW )=1957.390 E(ELEC)=-21474.627 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=50.346 | | 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= 103 ------ stepsize= 0.0004 ----------------------- | Etotal =-17167.695 grad(E)=1.348 E(BOND)=581.202 E(ANGL)=190.595 | | E(DIHE)=1466.847 E(IMPR)=60.212 E(VDW )=1959.583 E(ELEC)=-21477.058 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=50.278 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0002 ----------------------- | Etotal =-17167.981 grad(E)=0.780 E(BOND)=581.215 E(ANGL)=190.749 | | E(DIHE)=1466.855 E(IMPR)=59.642 E(VDW )=1958.716 E(ELEC)=-21476.108 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=50.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17168.867 grad(E)=0.528 E(BOND)=581.239 E(ANGL)=190.575 | | E(DIHE)=1466.775 E(IMPR)=59.458 E(VDW )=1960.067 E(ELEC)=-21477.873 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=50.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17168.947 grad(E)=0.672 E(BOND)=581.329 E(ANGL)=190.555 | | E(DIHE)=1466.746 E(IMPR)=59.517 E(VDW )=1960.619 E(ELEC)=-21478.582 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=50.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17169.847 grad(E)=0.528 E(BOND)=582.043 E(ANGL)=190.746 | | E(DIHE)=1466.718 E(IMPR)=59.436 E(VDW )=1962.090 E(ELEC)=-21481.670 | | E(HARM)=0.000 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=50.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17169.917 grad(E)=0.677 E(BOND)=582.379 E(ANGL)=190.860 | | E(DIHE)=1466.713 E(IMPR)=59.534 E(VDW )=1962.641 E(ELEC)=-21482.810 | | E(HARM)=0.000 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=50.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-17170.722 grad(E)=0.840 E(BOND)=583.438 E(ANGL)=191.225 | | E(DIHE)=1466.616 E(IMPR)=59.893 E(VDW )=1964.590 E(ELEC)=-21487.152 | | E(HARM)=0.000 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=50.018 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17170.746 grad(E)=0.709 E(BOND)=583.250 E(ANGL)=191.149 | | E(DIHE)=1466.630 E(IMPR)=59.761 E(VDW )=1964.301 E(ELEC)=-21486.518 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=50.033 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17171.544 grad(E)=0.674 E(BOND)=583.766 E(ANGL)=191.334 | | E(DIHE)=1466.522 E(IMPR)=60.002 E(VDW )=1966.041 E(ELEC)=-21489.754 | | E(HARM)=0.000 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=49.905 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17171.545 grad(E)=0.650 E(BOND)=583.742 E(ANGL)=191.323 | | E(DIHE)=1466.525 E(IMPR)=59.976 E(VDW )=1965.979 E(ELEC)=-21489.640 | | E(HARM)=0.000 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=49.909 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17172.361 grad(E)=0.554 E(BOND)=583.547 E(ANGL)=191.149 | | E(DIHE)=1466.535 E(IMPR)=59.971 E(VDW )=1967.464 E(ELEC)=-21491.457 | | E(HARM)=0.000 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=49.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17172.396 grad(E)=0.675 E(BOND)=583.549 E(ANGL)=191.136 | | E(DIHE)=1466.538 E(IMPR)=60.050 E(VDW )=1967.846 E(ELEC)=-21491.916 | | E(HARM)=0.000 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=49.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17172.834 grad(E)=1.062 E(BOND)=583.445 E(ANGL)=190.959 | | E(DIHE)=1466.525 E(IMPR)=60.539 E(VDW )=1969.857 E(ELEC)=-21494.460 | | E(HARM)=0.000 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=49.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-17172.969 grad(E)=0.681 E(BOND)=583.435 E(ANGL)=190.992 | | E(DIHE)=1466.528 E(IMPR)=60.180 E(VDW )=1969.196 E(ELEC)=-21493.632 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=49.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17173.770 grad(E)=0.452 E(BOND)=583.528 E(ANGL)=190.980 | | E(DIHE)=1466.607 E(IMPR)=60.077 E(VDW )=1970.592 E(ELEC)=-21495.864 | | E(HARM)=0.000 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=49.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17173.921 grad(E)=0.596 E(BOND)=583.714 E(ANGL)=191.056 | | E(DIHE)=1466.662 E(IMPR)=60.152 E(VDW )=1971.528 E(ELEC)=-21497.337 | | E(HARM)=0.000 E(CDIH)=0.608 E(NCS )=0.000 E(NOE )=49.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17174.805 grad(E)=0.560 E(BOND)=583.892 E(ANGL)=191.281 | | E(DIHE)=1466.645 E(IMPR)=59.897 E(VDW )=1973.332 E(ELEC)=-21500.147 | | E(HARM)=0.000 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=49.691 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17174.843 grad(E)=0.685 E(BOND)=583.990 E(ANGL)=191.371 | | E(DIHE)=1466.642 E(IMPR)=59.923 E(VDW )=1973.796 E(ELEC)=-21500.861 | | E(HARM)=0.000 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=49.691 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17175.503 grad(E)=0.840 E(BOND)=583.876 E(ANGL)=191.378 | | E(DIHE)=1466.722 E(IMPR)=59.915 E(VDW )=1976.124 E(ELEC)=-21503.827 | | E(HARM)=0.000 E(CDIH)=0.593 E(NCS )=0.000 E(NOE )=49.716 | | 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= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17175.561 grad(E)=0.639 E(BOND)=583.858 E(ANGL)=191.348 | | E(DIHE)=1466.703 E(IMPR)=59.794 E(VDW )=1975.604 E(ELEC)=-21503.173 | | E(HARM)=0.000 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=49.709 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17176.280 grad(E)=0.551 E(BOND)=583.135 E(ANGL)=191.026 | | E(DIHE)=1466.706 E(IMPR)=59.899 E(VDW )=1977.167 E(ELEC)=-21504.554 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=49.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17176.294 grad(E)=0.631 E(BOND)=583.044 E(ANGL)=190.988 | | E(DIHE)=1466.707 E(IMPR)=59.974 E(VDW )=1977.421 E(ELEC)=-21504.776 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=49.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17176.958 grad(E)=0.636 E(BOND)=582.679 E(ANGL)=190.752 | | E(DIHE)=1466.798 E(IMPR)=59.999 E(VDW )=1979.210 E(ELEC)=-21506.800 | | E(HARM)=0.000 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=49.833 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17176.960 grad(E)=0.600 E(BOND)=582.690 E(ANGL)=190.759 | | E(DIHE)=1466.793 E(IMPR)=59.976 E(VDW )=1979.110 E(ELEC)=-21506.688 | | E(HARM)=0.000 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=49.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17177.585 grad(E)=0.675 E(BOND)=583.061 E(ANGL)=190.637 | | E(DIHE)=1466.854 E(IMPR)=60.035 E(VDW )=1980.542 E(ELEC)=-21509.159 | | E(HARM)=0.000 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=49.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17177.586 grad(E)=0.691 E(BOND)=583.073 E(ANGL)=190.637 | | E(DIHE)=1466.855 E(IMPR)=60.045 E(VDW )=1980.575 E(ELEC)=-21509.216 | | E(HARM)=0.000 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=49.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17178.270 grad(E)=0.546 E(BOND)=583.828 E(ANGL)=190.550 | | E(DIHE)=1466.908 E(IMPR)=59.961 E(VDW )=1981.996 E(ELEC)=-21511.990 | | E(HARM)=0.000 E(CDIH)=0.558 E(NCS )=0.000 E(NOE )=49.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17178.276 grad(E)=0.597 E(BOND)=583.922 E(ANGL)=190.551 | | E(DIHE)=1466.913 E(IMPR)=59.989 E(VDW )=1982.144 E(ELEC)=-21512.276 | | E(HARM)=0.000 E(CDIH)=0.557 E(NCS )=0.000 E(NOE )=49.924 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17179.005 grad(E)=0.420 E(BOND)=584.081 E(ANGL)=190.446 | | E(DIHE)=1466.805 E(IMPR)=59.909 E(VDW )=1983.175 E(ELEC)=-21513.932 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=49.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17179.143 grad(E)=0.573 E(BOND)=584.296 E(ANGL)=190.442 | | E(DIHE)=1466.735 E(IMPR)=60.008 E(VDW )=1983.868 E(ELEC)=-21515.024 | | E(HARM)=0.000 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=49.979 | | 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= 133 ------ stepsize= 0.0004 ----------------------- | Etotal =-17179.685 grad(E)=0.913 E(BOND)=584.293 E(ANGL)=190.364 | | E(DIHE)=1466.657 E(IMPR)=59.955 E(VDW )=1985.508 E(ELEC)=-21517.080 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=50.044 | | 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= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-17179.746 grad(E)=0.679 E(BOND)=584.254 E(ANGL)=190.356 | | E(DIHE)=1466.675 E(IMPR)=59.850 E(VDW )=1985.109 E(ELEC)=-21516.586 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=50.028 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17180.310 grad(E)=0.591 E(BOND)=584.488 E(ANGL)=190.309 | | E(DIHE)=1466.710 E(IMPR)=59.646 E(VDW )=1986.353 E(ELEC)=-21518.466 | | E(HARM)=0.000 E(CDIH)=0.586 E(NCS )=0.000 E(NOE )=50.064 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17180.313 grad(E)=0.554 E(BOND)=584.467 E(ANGL)=190.307 | | E(DIHE)=1466.708 E(IMPR)=59.636 E(VDW )=1986.276 E(ELEC)=-21518.352 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=50.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17180.859 grad(E)=0.397 E(BOND)=584.777 E(ANGL)=190.272 | | E(DIHE)=1466.717 E(IMPR)=59.582 E(VDW )=1987.010 E(ELEC)=-21519.869 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=50.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17180.985 grad(E)=0.558 E(BOND)=585.096 E(ANGL)=190.302 | | E(DIHE)=1466.726 E(IMPR)=59.679 E(VDW )=1987.577 E(ELEC)=-21521.025 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=50.076 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17181.517 grad(E)=0.687 E(BOND)=585.556 E(ANGL)=190.484 | | E(DIHE)=1466.742 E(IMPR)=59.628 E(VDW )=1988.741 E(ELEC)=-21523.332 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=50.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17181.540 grad(E)=0.564 E(BOND)=585.452 E(ANGL)=190.437 | | E(DIHE)=1466.739 E(IMPR)=59.568 E(VDW )=1988.540 E(ELEC)=-21522.939 | | E(HARM)=0.000 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=50.098 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17182.082 grad(E)=0.560 E(BOND)=585.070 E(ANGL)=190.398 | | E(DIHE)=1466.817 E(IMPR)=59.314 E(VDW )=1989.480 E(ELEC)=-21523.870 | | E(HARM)=0.000 E(CDIH)=0.564 E(NCS )=0.000 E(NOE )=50.146 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17182.083 grad(E)=0.548 E(BOND)=585.076 E(ANGL)=190.397 | | E(DIHE)=1466.815 E(IMPR)=59.312 E(VDW )=1989.459 E(ELEC)=-21523.850 | | E(HARM)=0.000 E(CDIH)=0.564 E(NCS )=0.000 E(NOE )=50.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17182.663 grad(E)=0.453 E(BOND)=584.440 E(ANGL)=190.252 | | E(DIHE)=1466.846 E(IMPR)=59.130 E(VDW )=1990.412 E(ELEC)=-21524.489 | | E(HARM)=0.000 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=50.171 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17182.676 grad(E)=0.521 E(BOND)=584.353 E(ANGL)=190.242 | | E(DIHE)=1466.852 E(IMPR)=59.145 E(VDW )=1990.579 E(ELEC)=-21524.599 | | E(HARM)=0.000 E(CDIH)=0.577 E(NCS )=0.000 E(NOE )=50.176 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17183.265 grad(E)=0.564 E(BOND)=584.142 E(ANGL)=190.310 | | E(DIHE)=1466.741 E(IMPR)=59.215 E(VDW )=1991.585 E(ELEC)=-21525.981 | | E(HARM)=0.000 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=50.142 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17183.270 grad(E)=0.618 E(BOND)=584.135 E(ANGL)=190.326 | | E(DIHE)=1466.730 E(IMPR)=59.249 E(VDW )=1991.686 E(ELEC)=-21526.119 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=50.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17183.632 grad(E)=0.771 E(BOND)=584.353 E(ANGL)=190.786 | | E(DIHE)=1466.676 E(IMPR)=59.321 E(VDW )=1992.778 E(ELEC)=-21528.198 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=50.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-17183.697 grad(E)=0.529 E(BOND)=584.265 E(ANGL)=190.639 | | E(DIHE)=1466.690 E(IMPR)=59.184 E(VDW )=1992.470 E(ELEC)=-21527.616 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=50.090 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17184.161 grad(E)=0.362 E(BOND)=584.341 E(ANGL)=190.870 | | E(DIHE)=1466.581 E(IMPR)=59.197 E(VDW )=1993.014 E(ELEC)=-21528.777 | | E(HARM)=0.000 E(CDIH)=0.572 E(NCS )=0.000 E(NOE )=50.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =-17184.303 grad(E)=0.491 E(BOND)=584.509 E(ANGL)=191.145 | | E(DIHE)=1466.480 E(IMPR)=59.328 E(VDW )=1993.528 E(ELEC)=-21529.858 | | E(HARM)=0.000 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=49.998 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17184.732 grad(E)=0.632 E(BOND)=584.418 E(ANGL)=190.996 | | E(DIHE)=1466.453 E(IMPR)=59.430 E(VDW )=1994.444 E(ELEC)=-21530.957 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=49.911 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17184.746 grad(E)=0.534 E(BOND)=584.415 E(ANGL)=191.008 | | E(DIHE)=1466.456 E(IMPR)=59.367 E(VDW )=1994.307 E(ELEC)=-21530.795 | | E(HARM)=0.000 E(CDIH)=0.572 E(NCS )=0.000 E(NOE )=49.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17185.200 grad(E)=0.481 E(BOND)=584.432 E(ANGL)=190.740 | | E(DIHE)=1466.487 E(IMPR)=59.315 E(VDW )=1995.083 E(ELEC)=-21531.697 | | E(HARM)=0.000 E(CDIH)=0.583 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17185.200 grad(E)=0.493 E(BOND)=584.435 E(ANGL)=190.735 | | E(DIHE)=1466.488 E(IMPR)=59.320 E(VDW )=1995.103 E(ELEC)=-21531.719 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=49.855 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17185.666 grad(E)=0.417 E(BOND)=584.804 E(ANGL)=190.754 | | E(DIHE)=1466.552 E(IMPR)=59.071 E(VDW )=1995.786 E(ELEC)=-21533.048 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=49.826 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17185.687 grad(E)=0.509 E(BOND)=584.925 E(ANGL)=190.775 | | E(DIHE)=1466.569 E(IMPR)=59.063 E(VDW )=1995.968 E(ELEC)=-21533.397 | | E(HARM)=0.000 E(CDIH)=0.591 E(NCS )=0.000 E(NOE )=49.818 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17186.091 grad(E)=0.648 E(BOND)=585.595 E(ANGL)=190.947 | | E(DIHE)=1466.654 E(IMPR)=59.029 E(VDW )=1996.831 E(ELEC)=-21535.553 | | E(HARM)=0.000 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=49.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17186.103 grad(E)=0.550 E(BOND)=585.481 E(ANGL)=190.911 | | E(DIHE)=1466.641 E(IMPR)=58.992 E(VDW )=1996.703 E(ELEC)=-21535.238 | | E(HARM)=0.000 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=49.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17186.536 grad(E)=0.470 E(BOND)=585.701 E(ANGL)=190.890 | | E(DIHE)=1466.639 E(IMPR)=59.073 E(VDW )=1997.379 E(ELEC)=-21536.650 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=49.835 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17186.537 grad(E)=0.490 E(BOND)=585.714 E(ANGL)=190.892 | | E(DIHE)=1466.639 E(IMPR)=59.087 E(VDW )=1997.409 E(ELEC)=-21536.710 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=49.836 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17186.998 grad(E)=0.340 E(BOND)=585.517 E(ANGL)=190.746 | | E(DIHE)=1466.626 E(IMPR)=59.056 E(VDW )=1997.899 E(ELEC)=-21537.296 | | E(HARM)=0.000 E(CDIH)=0.597 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17187.081 grad(E)=0.450 E(BOND)=585.464 E(ANGL)=190.696 | | E(DIHE)=1466.619 E(IMPR)=59.120 E(VDW )=1998.219 E(ELEC)=-21537.669 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=49.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17187.486 grad(E)=0.587 E(BOND)=585.009 E(ANGL)=190.653 | | E(DIHE)=1466.526 E(IMPR)=59.258 E(VDW )=1998.763 E(ELEC)=-21538.199 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=49.918 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17187.493 grad(E)=0.520 E(BOND)=585.048 E(ANGL)=190.650 | | E(DIHE)=1466.536 E(IMPR)=59.213 E(VDW )=1998.701 E(ELEC)=-21538.140 | | E(HARM)=0.000 E(CDIH)=0.586 E(NCS )=0.000 E(NOE )=49.913 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17187.836 grad(E)=0.579 E(BOND)=584.839 E(ANGL)=190.736 | | E(DIHE)=1466.447 E(IMPR)=59.435 E(VDW )=1999.101 E(ELEC)=-21538.938 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=49.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17187.846 grad(E)=0.491 E(BOND)=584.856 E(ANGL)=190.717 | | E(DIHE)=1466.460 E(IMPR)=59.366 E(VDW )=1999.043 E(ELEC)=-21538.823 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=49.957 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17188.219 grad(E)=0.380 E(BOND)=584.916 E(ANGL)=190.790 | | E(DIHE)=1466.425 E(IMPR)=59.543 E(VDW )=1999.332 E(ELEC)=-21539.807 | | E(HARM)=0.000 E(CDIH)=0.586 E(NCS )=0.000 E(NOE )=49.998 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17188.236 grad(E)=0.460 E(BOND)=584.951 E(ANGL)=190.823 | | E(DIHE)=1466.416 E(IMPR)=59.639 E(VDW )=1999.412 E(ELEC)=-21540.074 | | E(HARM)=0.000 E(CDIH)=0.588 E(NCS )=0.000 E(NOE )=50.009 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17188.669 grad(E)=0.372 E(BOND)=584.949 E(ANGL)=191.024 | | E(DIHE)=1466.376 E(IMPR)=59.572 E(VDW )=1999.730 E(ELEC)=-21540.986 | | E(HARM)=0.000 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=50.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17188.694 grad(E)=0.463 E(BOND)=584.979 E(ANGL)=191.105 | | E(DIHE)=1466.364 E(IMPR)=59.604 E(VDW )=1999.830 E(ELEC)=-21541.265 | | E(HARM)=0.000 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=50.081 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17189.036 grad(E)=0.603 E(BOND)=584.859 E(ANGL)=190.983 | | E(DIHE)=1466.235 E(IMPR)=59.721 E(VDW )=2000.248 E(ELEC)=-21541.850 | | E(HARM)=0.000 E(CDIH)=0.605 E(NCS )=0.000 E(NOE )=50.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-17189.057 grad(E)=0.480 E(BOND)=584.863 E(ANGL)=190.995 | | E(DIHE)=1466.260 E(IMPR)=59.645 E(VDW )=2000.165 E(ELEC)=-21541.736 | | E(HARM)=0.000 E(CDIH)=0.605 E(NCS )=0.000 E(NOE )=50.146 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17189.431 grad(E)=0.407 E(BOND)=584.767 E(ANGL)=190.663 | | E(DIHE)=1466.229 E(IMPR)=59.629 E(VDW )=2000.494 E(ELEC)=-21542.005 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=50.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17189.432 grad(E)=0.419 E(BOND)=584.767 E(ANGL)=190.655 | | E(DIHE)=1466.228 E(IMPR)=59.635 E(VDW )=2000.505 E(ELEC)=-21542.013 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=50.203 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17189.797 grad(E)=0.338 E(BOND)=585.017 E(ANGL)=190.656 | | E(DIHE)=1466.172 E(IMPR)=59.540 E(VDW )=2000.788 E(ELEC)=-21542.768 | | E(HARM)=0.000 E(CDIH)=0.586 E(NCS )=0.000 E(NOE )=50.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17189.836 grad(E)=0.445 E(BOND)=585.167 E(ANGL)=190.680 | | E(DIHE)=1466.147 E(IMPR)=59.556 E(VDW )=2000.919 E(ELEC)=-21543.108 | | E(HARM)=0.000 E(CDIH)=0.585 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17190.075 grad(E)=0.697 E(BOND)=585.847 E(ANGL)=190.988 | | E(DIHE)=1466.113 E(IMPR)=59.489 E(VDW )=2001.342 E(ELEC)=-21544.670 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=50.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-17190.124 grad(E)=0.481 E(BOND)=585.629 E(ANGL)=190.885 | | E(DIHE)=1466.122 E(IMPR)=59.428 E(VDW )=2001.218 E(ELEC)=-21544.217 | | E(HARM)=0.000 E(CDIH)=0.593 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17190.457 grad(E)=0.363 E(BOND)=586.104 E(ANGL)=191.009 | | E(DIHE)=1466.175 E(IMPR)=59.311 E(VDW )=2001.466 E(ELEC)=-21545.333 | | E(HARM)=0.000 E(CDIH)=0.602 E(NCS )=0.000 E(NOE )=50.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17190.466 grad(E)=0.418 E(BOND)=586.208 E(ANGL)=191.042 | | E(DIHE)=1466.185 E(IMPR)=59.318 E(VDW )=2001.514 E(ELEC)=-21545.546 | | E(HARM)=0.000 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=50.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17190.801 grad(E)=0.344 E(BOND)=586.244 E(ANGL)=190.799 | | E(DIHE)=1466.149 E(IMPR)=59.541 E(VDW )=2001.643 E(ELEC)=-21545.964 | | E(HARM)=0.000 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=50.187 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17190.827 grad(E)=0.441 E(BOND)=586.282 E(ANGL)=190.724 | | E(DIHE)=1466.137 E(IMPR)=59.676 E(VDW )=2001.692 E(ELEC)=-21546.118 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=50.180 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17191.100 grad(E)=0.560 E(BOND)=586.178 E(ANGL)=190.675 | | E(DIHE)=1466.151 E(IMPR)=59.740 E(VDW )=2001.827 E(ELEC)=-21546.406 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=50.142 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-17191.118 grad(E)=0.445 E(BOND)=586.184 E(ANGL)=190.675 | | E(DIHE)=1466.147 E(IMPR)=59.683 E(VDW )=2001.799 E(ELEC)=-21546.350 | | E(HARM)=0.000 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=50.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17191.430 grad(E)=0.387 E(BOND)=586.054 E(ANGL)=190.839 | | E(DIHE)=1466.096 E(IMPR)=59.618 E(VDW )=2001.932 E(ELEC)=-21546.695 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=50.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17191.432 grad(E)=0.416 E(BOND)=586.048 E(ANGL)=190.856 | | E(DIHE)=1466.092 E(IMPR)=59.627 E(VDW )=2001.944 E(ELEC)=-21546.723 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=50.128 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17191.759 grad(E)=0.402 E(BOND)=585.917 E(ANGL)=191.066 | | E(DIHE)=1465.991 E(IMPR)=59.661 E(VDW )=2002.052 E(ELEC)=-21547.180 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=50.136 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17191.770 grad(E)=0.479 E(BOND)=585.904 E(ANGL)=191.122 | | E(DIHE)=1465.970 E(IMPR)=59.700 E(VDW )=2002.077 E(ELEC)=-21547.279 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=50.138 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17191.976 grad(E)=0.537 E(BOND)=585.819 E(ANGL)=191.399 | | E(DIHE)=1465.957 E(IMPR)=59.715 E(VDW )=2002.159 E(ELEC)=-21547.788 | | E(HARM)=0.000 E(CDIH)=0.588 E(NCS )=0.000 E(NOE )=50.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-17192.013 grad(E)=0.374 E(BOND)=585.825 E(ANGL)=191.308 | | E(DIHE)=1465.960 E(IMPR)=59.648 E(VDW )=2002.134 E(ELEC)=-21547.645 | | E(HARM)=0.000 E(CDIH)=0.591 E(NCS )=0.000 E(NOE )=50.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17192.263 grad(E)=0.273 E(BOND)=585.582 E(ANGL)=191.318 | | E(DIHE)=1466.009 E(IMPR)=59.513 E(VDW )=2002.080 E(ELEC)=-21547.550 | | E(HARM)=0.000 E(CDIH)=0.586 E(NCS )=0.000 E(NOE )=50.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0003 ----------------------- | Etotal =-17192.407 grad(E)=0.368 E(BOND)=585.306 E(ANGL)=191.390 | | E(DIHE)=1466.086 E(IMPR)=59.376 E(VDW )=2002.002 E(ELEC)=-21547.401 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=50.253 | | 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= 193 ------ stepsize= 0.0004 ----------------------- | Etotal =-17192.762 grad(E)=0.446 E(BOND)=585.105 E(ANGL)=191.109 | | E(DIHE)=1466.136 E(IMPR)=59.484 E(VDW )=2001.890 E(ELEC)=-21547.379 | | E(HARM)=0.000 E(CDIH)=0.598 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17192.762 grad(E)=0.430 E(BOND)=585.108 E(ANGL)=191.117 | | E(DIHE)=1466.134 E(IMPR)=59.474 E(VDW )=2001.894 E(ELEC)=-21547.380 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=50.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17192.926 grad(E)=0.655 E(BOND)=585.309 E(ANGL)=191.118 | | E(DIHE)=1466.084 E(IMPR)=59.686 E(VDW )=2001.736 E(ELEC)=-21547.810 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=50.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-17192.993 grad(E)=0.405 E(BOND)=585.217 E(ANGL)=191.104 | | E(DIHE)=1466.101 E(IMPR)=59.527 E(VDW )=2001.790 E(ELEC)=-21547.661 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=50.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17193.245 grad(E)=0.334 E(BOND)=585.419 E(ANGL)=191.210 | | E(DIHE)=1466.090 E(IMPR)=59.535 E(VDW )=2001.638 E(ELEC)=-21548.102 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=50.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17193.259 grad(E)=0.410 E(BOND)=585.494 E(ANGL)=191.250 | | E(DIHE)=1466.086 E(IMPR)=59.571 E(VDW )=2001.594 E(ELEC)=-21548.232 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=50.401 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17193.511 grad(E)=0.404 E(BOND)=585.783 E(ANGL)=191.176 | | E(DIHE)=1466.092 E(IMPR)=59.607 E(VDW )=2001.427 E(ELEC)=-21548.623 | | E(HARM)=0.000 E(CDIH)=0.561 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17193.511 grad(E)=0.385 E(BOND)=585.765 E(ANGL)=191.178 | | E(DIHE)=1466.091 E(IMPR)=59.598 E(VDW )=2001.435 E(ELEC)=-21548.603 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=50.463 | | 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 | ------------------------------------------------------------------------------- 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. = 0.036, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.036, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.036, #(violat.> 0.4)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.4)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.618 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.318 E(NOE)= 5.049 NOEPRI: RMS diff. = 0.036, #(violat.> 0.3)= 1 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.3)= 1 of 793 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 37 ========== set-i-atoms 3 ASN HN set-j-atoms 3 ASN HB1 R= 3.413 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.243 E(NOE)= 2.958 ========== spectrum 1 restraint 68 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.889 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.239 E(NOE)= 2.853 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.023 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.293 E(NOE)= 4.286 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.747 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.267 E(NOE)= 3.576 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.618 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.318 E(NOE)= 5.049 NOEPRI: RMS diff. = 0.036, #(violat.> 0.2)= 5 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.2)= 5 of 793 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 5 ========== set-i-atoms 29 THR HA set-j-atoms 29 THR HB R= 2.988 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.128 E(NOE)= 0.816 ========== spectrum 1 restraint 22 ========== set-i-atoms 44 LEU HN set-j-atoms 44 LEU HB1 R= 3.441 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.111 E(NOE)= 0.612 ========== spectrum 1 restraint 25 ========== set-i-atoms 10 LEU HN set-j-atoms 10 LEU HB1 R= 3.685 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.105 E(NOE)= 0.548 ========== spectrum 1 restraint 37 ========== set-i-atoms 3 ASN HN set-j-atoms 3 ASN HB1 R= 3.413 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.243 E(NOE)= 2.958 ========== spectrum 1 restraint 42 ========== set-i-atoms 33 THR HA set-j-atoms 33 THR HB R= 2.988 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.158 E(NOE)= 1.245 ========== spectrum 1 restraint 64 ========== set-i-atoms 30 ASN HN set-j-atoms 30 ASN HB1 R= 3.429 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.159 E(NOE)= 1.267 ========== spectrum 1 restraint 68 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.889 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.239 E(NOE)= 2.853 ========== spectrum 1 restraint 74 ========== set-i-atoms 47 LEU HA set-j-atoms 47 LEU HB1 R= 2.953 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.153 E(NOE)= 1.176 ========== spectrum 1 restraint 82 ========== set-i-atoms 40 HIS HA set-j-atoms 43 ARG HN R= 3.333 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.193 E(NOE)= 1.854 ========== spectrum 1 restraint 87 ========== set-i-atoms 67 VAL HN set-j-atoms 67 VAL HB R= 3.301 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.161 E(NOE)= 1.298 ========== spectrum 1 restraint 93 ========== set-i-atoms 17 ARG HB1 set-j-atoms 18 CYS HN R= 3.661 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.141 E(NOE)= 0.994 ========== spectrum 1 restraint 109 ========== set-i-atoms 19 LEU HB1 set-j-atoms 19 LEU HG R= 2.967 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.137 E(NOE)= 0.934 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.023 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.293 E(NOE)= 4.286 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.541 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.191 E(NOE)= 1.833 ========== spectrum 1 restraint 179 ========== set-i-atoms 43 ARG HN set-j-atoms 43 ARG HD2 R= 5.612 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.112 E(NOE)= 0.622 ========== spectrum 1 restraint 185 ========== set-i-atoms 18 CYS HB1 set-j-atoms 31 LEU HG R= 5.500 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.160 E(NOE)= 1.282 ========== spectrum 1 restraint 208 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG1 R= 3.785 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.115 E(NOE)= 0.660 ========== spectrum 1 restraint 279 ========== set-i-atoms 4 ALA HN set-j-atoms 5 GLU HN R= 3.583 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.103 E(NOE)= 0.533 ========== spectrum 1 restraint 283 ========== set-i-atoms 53 SER HN set-j-atoms 54 GLN HN R= 4.186 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.116 E(NOE)= 0.673 ========== spectrum 1 restraint 318 ========== set-i-atoms 26 ILE HN set-j-atoms 26 ILE HB R= 3.591 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.171 E(NOE)= 1.462 ========== spectrum 1 restraint 381 ========== set-i-atoms 8 PRO HA set-j-atoms 10 LEU HN R= 4.286 NOE= 0.00 (- 0.00/+ 4.14) Delta= -0.146 E(NOE)= 1.064 ========== spectrum 1 restraint 386 ========== set-i-atoms 24 TYR HN set-j-atoms 24 TYR HB1 R= 3.500 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.170 E(NOE)= 1.438 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.861 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.191 E(NOE)= 1.818 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.747 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.267 E(NOE)= 3.576 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.618 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.318 E(NOE)= 5.049 ========== spectrum 1 restraint 699 ========== set-i-atoms 35 PHE HB1 35 PHE HB2 set-j-atoms 40 HIS HD2 R= 3.752 NOE= 0.00 (- 0.00/+ 3.62) Delta= -0.132 E(NOE)= 0.871 ========== spectrum 1 restraint 742 ========== set-i-atoms 42 LYS HG1 42 LYS HG2 set-j-atoms 44 LEU HN R= 4.815 NOE= 0.00 (- 0.00/+ 4.67) Delta= -0.145 E(NOE)= 1.055 NOEPRI: RMS diff. = 0.036, #(violat.> 0.1)= 27 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.1)= 27 of 793 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 27.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.356749E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 46 overall scale = 200.0000 Number of dihedral angle restraints= 46 Number of violations greater than 5.000: 0 RMS deviation= 0.448 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.447798 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 1 C | 2 N ) 1.392 1.341 0.051 0.653 250.000 ( 21 CB | 21 SG ) 1.739 1.808 -0.069 1.191 250.000 ( 40 CG | 40 CD2 ) 1.295 1.354 -0.059 0.874 250.000 ( 66 C | 67 N ) 1.256 1.329 -0.073 1.323 250.000 ( 68 ZN1 | 34 NE2 ) 1.943 2.000 -0.057 0.818 250.000 ( 68 ZN1 | 40 NE2 ) 1.946 2.000 -0.054 0.732 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.020 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.201608E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 1 N | 1 CA | 1 C ) 116.594 111.170 5.424 2.240 250.000 ( 1 CA | 1 C | 2 N ) 122.823 116.994 5.829 2.587 250.000 ( 3 CA | 3 CB | 3 HB1 ) 101.775 109.283 -7.508 0.859 50.000 ( 16 HE2 | 16 NE2 | 16 CE1 ) 120.032 125.190 -5.158 0.405 50.000 ( 17 HH11| 17 NH1 | 17 HH12) 114.721 120.002 -5.280 0.425 50.000 ( 17 HH21| 17 NH2 | 17 HH22) 114.027 120.002 -5.974 0.544 50.000 ( 21 CA | 21 CB | 21 HB2 ) 119.429 109.283 10.146 1.568 50.000 ( 21 HB2 | 21 CB | 21 SG ) 99.970 107.919 -7.948 0.962 50.000 ( 24 HN | 24 N | 24 CA ) 113.839 119.237 -5.398 0.444 50.000 ( 34 ND1 | 34 CE1 | 34 HE1 ) 133.688 125.838 7.850 0.939 50.000 ( 34 HE1 | 34 CE1 | 34 NE2 ) 117.316 125.838 -8.522 1.106 50.000 ( 35 CA | 35 CB | 35 HB1 ) 103.354 109.283 -5.929 0.535 50.000 ( 36 HH11| 36 NH1 | 36 HH12) 114.744 120.002 -5.258 0.421 50.000 ( 38 CA | 38 CB | 38 HB2 ) 101.740 109.283 -7.543 0.867 50.000 ( 40 HB2 | 40 CB | 40 CG ) 99.001 108.120 -9.119 1.266 50.000 ( 40 CG | 40 CD2 | 40 HD2 ) 119.060 126.403 -7.343 0.821 50.000 ( 40 HD2 | 40 CD2 | 40 NE2 ) 133.954 126.436 7.518 0.861 50.000 ( 41 HG1 | 41 CG | 41 HG2 ) 102.062 109.407 -7.345 0.822 50.000 ( 42 CB | 42 CG | 42 HG1 ) 103.073 108.724 -5.650 0.486 50.000 ( 43 HH11| 43 NH1 | 43 HH12) 113.987 120.002 -6.015 0.551 50.000 ( 47 CA | 47 CB | 47 HB1 ) 103.573 109.283 -5.710 0.497 50.000 ( 66 CA | 66 CB | 66 HB2 ) 103.732 109.283 -5.551 0.469 50.000 ( 67 CA | 67 CB | 67 HB ) 102.719 108.278 -5.558 0.471 50.000 ( 18 SG | 68 ZN1 | 40 NE2 ) 117.260 111.000 6.260 2.984 250.000 ( 21 SG | 68 ZN1 | 40 NE2 ) 100.703 111.000 -10.297 8.074 250.000 ( 34 NE2 | 68 ZN1 | 40 NE2 ) 106.173 111.800 -5.627 2.411 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 26 RMS deviation= 1.215 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.21451 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 26.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 17 CA | 17 C | 18 N | 18 CA ) 174.478 180.000 5.522 0.929 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) -174.978 180.000 -5.022 0.768 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 172.950 180.000 7.050 1.514 100.000 0 ( 40 CG | 40 CB | 40 ND1 | 40 CD2 ) -11.827 -0.024 11.803 12.731 300.000 0 ( 40 CD2 | 40 NE2 | 40 CG | 40 HD2 ) -5.553 0.005 5.557 2.822 300.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 171.530 180.000 8.470 2.186 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -174.913 180.000 -5.087 0.788 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 174.339 180.000 5.661 0.976 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) 174.807 180.000 5.193 0.821 100.000 0 ( 40 CG | 40 CD2 | 40 NE2 | 68 ZN1 ) 173.288 180.000 6.712 4.117 300.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 10 RMS deviation= 1.363 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.36282 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 10.0000 (real) X-PLOR> X-PLOR> if ($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: 1042 atoms have been selected out of 4462 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4462 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5815 exclusions, 2702 interactions(1-4) and 3113 GB exclusions NBONDS: found 73966 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-1892.778 grad(E)=2.387 E(BOND)=36.771 E(ANGL)=147.327 | | E(DIHE)=293.218 E(IMPR)=59.598 E(VDW )=-168.229 E(ELEC)=-2312.487 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=50.463 | | 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 | ------------------------------------------------------------------------------- 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: 1042 atoms have been selected out of 4462 ASSFIL: file /u/lytle/bc019267/9valid/c108a/refined_input/refined_14.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= 4462 current= 0 HEAP: maximum use= 2326870 current use= 822672 X-PLOR: total CPU time= 760.8600 s X-PLOR: entry time at 23:05:34 23-Mar-05 X-PLOR: exit time at 23:18:15 23-Mar-05