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 23:04:38 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_3.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_3.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_3.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_3.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_3.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 7261.82 COOR>REMARK E-NOE_restraints: 10.0648 COOR>REMARK E-CDIH_restraints: 0.771156 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.59324E-02 COOR>REMARK RMS-CDIH_restraints: 0.524566 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 0 5 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 23:01:28 created by user: COOR>ATOM 1 HA ASP 1 1.506 0.528 -1.997 1.00 0.00 COOR>ATOM 2 CB ASP 1 3.440 0.663 -1.067 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 53.116000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.405000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 14.476000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -10.921000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.937000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -57.407000 X-PLOR>evaluate ($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= 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= 1102(MAXA= 36000) NBOND= 1097(MAXB= 36000) NTHETA= 1929(MAXT= 36000) NGRP= 90(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= 1750(MAXA= 36000) NBOND= 1529(MAXB= 36000) NTHETA= 2145(MAXT= 36000) NGRP= 306(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= 1276(MAXA= 36000) NBOND= 1213(MAXB= 36000) NTHETA= 1987(MAXT= 36000) NGRP= 148(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= 1924(MAXA= 36000) NBOND= 1645(MAXB= 36000) NTHETA= 2203(MAXT= 36000) NGRP= 364(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= 1276(MAXA= 36000) NBOND= 1213(MAXB= 36000) NTHETA= 1987(MAXT= 36000) NGRP= 148(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= 1924(MAXA= 36000) NBOND= 1645(MAXB= 36000) NTHETA= 2203(MAXT= 36000) NGRP= 364(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= 1279(MAXA= 36000) NBOND= 1215(MAXB= 36000) NTHETA= 1988(MAXT= 36000) NGRP= 149(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= 1927(MAXA= 36000) NBOND= 1647(MAXB= 36000) NTHETA= 2204(MAXT= 36000) NGRP= 365(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= 1345(MAXA= 36000) NBOND= 1259(MAXB= 36000) NTHETA= 2010(MAXT= 36000) NGRP= 171(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= 1993(MAXA= 36000) NBOND= 1691(MAXB= 36000) NTHETA= 2226(MAXT= 36000) NGRP= 387(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= 1411(MAXA= 36000) NBOND= 1303(MAXB= 36000) NTHETA= 2032(MAXT= 36000) NGRP= 193(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= 2059(MAXA= 36000) NBOND= 1735(MAXB= 36000) NTHETA= 2248(MAXT= 36000) NGRP= 409(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= 1576(MAXA= 36000) NBOND= 1413(MAXB= 36000) NTHETA= 2087(MAXT= 36000) NGRP= 248(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= 2224(MAXA= 36000) NBOND= 1845(MAXB= 36000) NTHETA= 2303(MAXT= 36000) NGRP= 464(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= 1579(MAXA= 36000) NBOND= 1415(MAXB= 36000) NTHETA= 2088(MAXT= 36000) NGRP= 249(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= 2227(MAXA= 36000) NBOND= 1847(MAXB= 36000) NTHETA= 2304(MAXT= 36000) NGRP= 465(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= 1579(MAXA= 36000) NBOND= 1415(MAXB= 36000) NTHETA= 2088(MAXT= 36000) NGRP= 249(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= 2227(MAXA= 36000) NBOND= 1847(MAXB= 36000) NTHETA= 2304(MAXT= 36000) NGRP= 465(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= 1579(MAXA= 36000) NBOND= 1415(MAXB= 36000) NTHETA= 2088(MAXT= 36000) NGRP= 249(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= 2227(MAXA= 36000) NBOND= 1847(MAXB= 36000) NTHETA= 2304(MAXT= 36000) NGRP= 465(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= 1579(MAXA= 36000) NBOND= 1415(MAXB= 36000) NTHETA= 2088(MAXT= 36000) NGRP= 249(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= 2227(MAXA= 36000) NBOND= 1847(MAXB= 36000) NTHETA= 2304(MAXT= 36000) NGRP= 465(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= 1579(MAXA= 36000) NBOND= 1415(MAXB= 36000) NTHETA= 2088(MAXT= 36000) NGRP= 249(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= 2227(MAXA= 36000) NBOND= 1847(MAXB= 36000) NTHETA= 2304(MAXT= 36000) NGRP= 465(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= 1579(MAXA= 36000) NBOND= 1415(MAXB= 36000) NTHETA= 2088(MAXT= 36000) NGRP= 249(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= 2227(MAXA= 36000) NBOND= 1847(MAXB= 36000) NTHETA= 2304(MAXT= 36000) NGRP= 465(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= 1678(MAXA= 36000) NBOND= 1481(MAXB= 36000) NTHETA= 2121(MAXT= 36000) NGRP= 282(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= 2326(MAXA= 36000) NBOND= 1913(MAXB= 36000) NTHETA= 2337(MAXT= 36000) NGRP= 498(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= 1861(MAXA= 36000) NBOND= 1603(MAXB= 36000) NTHETA= 2182(MAXT= 36000) NGRP= 343(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= 2509(MAXA= 36000) NBOND= 2035(MAXB= 36000) NTHETA= 2398(MAXT= 36000) NGRP= 559(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= 2059(MAXA= 36000) NBOND= 1735(MAXB= 36000) NTHETA= 2248(MAXT= 36000) NGRP= 409(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= 2707(MAXA= 36000) NBOND= 2167(MAXB= 36000) NTHETA= 2464(MAXT= 36000) NGRP= 625(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= 2257(MAXA= 36000) NBOND= 1867(MAXB= 36000) NTHETA= 2314(MAXT= 36000) NGRP= 475(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= 2905(MAXA= 36000) NBOND= 2299(MAXB= 36000) NTHETA= 2530(MAXT= 36000) NGRP= 691(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= 2257(MAXA= 36000) NBOND= 1867(MAXB= 36000) NTHETA= 2314(MAXT= 36000) NGRP= 475(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= 2905(MAXA= 36000) NBOND= 2299(MAXB= 36000) NTHETA= 2530(MAXT= 36000) NGRP= 691(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= 2422(MAXA= 36000) NBOND= 1977(MAXB= 36000) NTHETA= 2369(MAXT= 36000) NGRP= 530(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= 3070(MAXA= 36000) NBOND= 2409(MAXB= 36000) NTHETA= 2585(MAXT= 36000) NGRP= 746(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= 2608(MAXA= 36000) NBOND= 2101(MAXB= 36000) NTHETA= 2431(MAXT= 36000) NGRP= 592(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= 3256(MAXA= 36000) NBOND= 2533(MAXB= 36000) NTHETA= 2647(MAXT= 36000) NGRP= 808(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= 2800(MAXA= 36000) NBOND= 2229(MAXB= 36000) NTHETA= 2495(MAXT= 36000) NGRP= 656(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= 3448(MAXA= 36000) NBOND= 2661(MAXB= 36000) NTHETA= 2711(MAXT= 36000) NGRP= 872(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= 3004(MAXA= 36000) NBOND= 2365(MAXB= 36000) NTHETA= 2563(MAXT= 36000) NGRP= 724(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= 3652(MAXA= 36000) NBOND= 2797(MAXB= 36000) NTHETA= 2779(MAXT= 36000) NGRP= 940(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= 3004(MAXA= 36000) NBOND= 2365(MAXB= 36000) NTHETA= 2563(MAXT= 36000) NGRP= 724(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= 3652(MAXA= 36000) NBOND= 2797(MAXB= 36000) NTHETA= 2779(MAXT= 36000) NGRP= 940(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= 3004(MAXA= 36000) NBOND= 2365(MAXB= 36000) NTHETA= 2563(MAXT= 36000) NGRP= 724(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= 3652(MAXA= 36000) NBOND= 2797(MAXB= 36000) NTHETA= 2779(MAXT= 36000) NGRP= 940(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= 3034(MAXA= 36000) NBOND= 2385(MAXB= 36000) NTHETA= 2573(MAXT= 36000) NGRP= 734(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= 3682(MAXA= 36000) NBOND= 2817(MAXB= 36000) NTHETA= 2789(MAXT= 36000) NGRP= 950(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= 3130(MAXA= 36000) NBOND= 2449(MAXB= 36000) NTHETA= 2605(MAXT= 36000) NGRP= 766(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= 3778(MAXA= 36000) NBOND= 2881(MAXB= 36000) NTHETA= 2821(MAXT= 36000) NGRP= 982(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= 3130(MAXA= 36000) NBOND= 2449(MAXB= 36000) NTHETA= 2605(MAXT= 36000) NGRP= 766(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= 3778(MAXA= 36000) NBOND= 2881(MAXB= 36000) NTHETA= 2821(MAXT= 36000) NGRP= 982(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= 3130(MAXA= 36000) NBOND= 2449(MAXB= 36000) NTHETA= 2605(MAXT= 36000) NGRP= 766(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= 3778(MAXA= 36000) NBOND= 2881(MAXB= 36000) NTHETA= 2821(MAXT= 36000) NGRP= 982(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= 3217(MAXA= 36000) NBOND= 2507(MAXB= 36000) NTHETA= 2634(MAXT= 36000) NGRP= 795(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= 3865(MAXA= 36000) NBOND= 2939(MAXB= 36000) NTHETA= 2850(MAXT= 36000) NGRP= 1011(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= 3367(MAXA= 36000) NBOND= 2607(MAXB= 36000) NTHETA= 2684(MAXT= 36000) NGRP= 845(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= 4015(MAXA= 36000) NBOND= 3039(MAXB= 36000) NTHETA= 2900(MAXT= 36000) NGRP= 1061(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= 3478(MAXA= 36000) NBOND= 2681(MAXB= 36000) NTHETA= 2721(MAXT= 36000) NGRP= 882(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= 4126(MAXA= 36000) NBOND= 3113(MAXB= 36000) NTHETA= 2937(MAXT= 36000) NGRP= 1098(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= 3478(MAXA= 36000) NBOND= 2681(MAXB= 36000) NTHETA= 2721(MAXT= 36000) NGRP= 882(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= 4126(MAXA= 36000) NBOND= 3113(MAXB= 36000) NTHETA= 2937(MAXT= 36000) NGRP= 1098(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= 3625(MAXA= 36000) NBOND= 2779(MAXB= 36000) NTHETA= 2770(MAXT= 36000) NGRP= 931(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= 4273(MAXA= 36000) NBOND= 3211(MAXB= 36000) NTHETA= 2986(MAXT= 36000) NGRP= 1147(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= 3850(MAXA= 36000) NBOND= 2929(MAXB= 36000) NTHETA= 2845(MAXT= 36000) NGRP= 1006(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= 4498(MAXA= 36000) NBOND= 3361(MAXB= 36000) NTHETA= 3061(MAXT= 36000) NGRP= 1222(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= 3997(MAXA= 36000) NBOND= 3027(MAXB= 36000) NTHETA= 2894(MAXT= 36000) NGRP= 1055(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= 4645(MAXA= 36000) NBOND= 3459(MAXB= 36000) NTHETA= 3110(MAXT= 36000) NGRP= 1271(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= 4018(MAXA= 36000) NBOND= 3041(MAXB= 36000) NTHETA= 2901(MAXT= 36000) NGRP= 1062(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= 4666(MAXA= 36000) NBOND= 3473(MAXB= 36000) NTHETA= 3117(MAXT= 36000) NGRP= 1278(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= 4018(MAXA= 36000) NBOND= 3041(MAXB= 36000) NTHETA= 2901(MAXT= 36000) NGRP= 1062(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= 4666(MAXA= 36000) NBOND= 3473(MAXB= 36000) NTHETA= 3117(MAXT= 36000) NGRP= 1278(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= 4018(MAXA= 36000) NBOND= 3041(MAXB= 36000) NTHETA= 2901(MAXT= 36000) NGRP= 1062(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= 4666(MAXA= 36000) NBOND= 3473(MAXB= 36000) NTHETA= 3117(MAXT= 36000) NGRP= 1278(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= 4045(MAXA= 36000) NBOND= 3059(MAXB= 36000) NTHETA= 2910(MAXT= 36000) NGRP= 1071(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= 4693(MAXA= 36000) NBOND= 3491(MAXB= 36000) NTHETA= 3126(MAXT= 36000) NGRP= 1287(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= 4051(MAXA= 36000) NBOND= 3063(MAXB= 36000) NTHETA= 2912(MAXT= 36000) NGRP= 1073(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= 4699(MAXA= 36000) NBOND= 3495(MAXB= 36000) NTHETA= 3128(MAXT= 36000) NGRP= 1289(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= 4051(MAXA= 36000) NBOND= 3063(MAXB= 36000) NTHETA= 2912(MAXT= 36000) NGRP= 1073(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= 4699(MAXA= 36000) NBOND= 3495(MAXB= 36000) NTHETA= 3128(MAXT= 36000) NGRP= 1289(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= 4051(MAXA= 36000) NBOND= 3063(MAXB= 36000) NTHETA= 2912(MAXT= 36000) NGRP= 1073(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= 4699(MAXA= 36000) NBOND= 3495(MAXB= 36000) NTHETA= 3128(MAXT= 36000) NGRP= 1289(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= 4120(MAXA= 36000) NBOND= 3109(MAXB= 36000) NTHETA= 2935(MAXT= 36000) NGRP= 1096(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= 4768(MAXA= 36000) NBOND= 3541(MAXB= 36000) NTHETA= 3151(MAXT= 36000) NGRP= 1312(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= 4141(MAXA= 36000) NBOND= 3123(MAXB= 36000) NTHETA= 2942(MAXT= 36000) NGRP= 1103(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= 4789(MAXA= 36000) NBOND= 3555(MAXB= 36000) NTHETA= 3158(MAXT= 36000) NGRP= 1319(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= 4141(MAXA= 36000) NBOND= 3123(MAXB= 36000) NTHETA= 2942(MAXT= 36000) NGRP= 1103(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= 4789(MAXA= 36000) NBOND= 3555(MAXB= 36000) NTHETA= 3158(MAXT= 36000) NGRP= 1319(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= 4141(MAXA= 36000) NBOND= 3123(MAXB= 36000) NTHETA= 2942(MAXT= 36000) NGRP= 1103(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= 4789(MAXA= 36000) NBOND= 3555(MAXB= 36000) NTHETA= 3158(MAXT= 36000) NGRP= 1319(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= 4141(MAXA= 36000) NBOND= 3123(MAXB= 36000) NTHETA= 2942(MAXT= 36000) NGRP= 1103(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= 4789(MAXA= 36000) NBOND= 3555(MAXB= 36000) NTHETA= 3158(MAXT= 36000) NGRP= 1319(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= 4258(MAXA= 36000) NBOND= 3201(MAXB= 36000) NTHETA= 2981(MAXT= 36000) NGRP= 1142(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= 4906(MAXA= 36000) NBOND= 3633(MAXB= 36000) NTHETA= 3197(MAXT= 36000) NGRP= 1358(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= 4312(MAXA= 36000) NBOND= 3237(MAXB= 36000) NTHETA= 2999(MAXT= 36000) NGRP= 1160(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= 4960(MAXA= 36000) NBOND= 3669(MAXB= 36000) NTHETA= 3215(MAXT= 36000) NGRP= 1376(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= 4312(MAXA= 36000) NBOND= 3237(MAXB= 36000) NTHETA= 2999(MAXT= 36000) NGRP= 1160(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= 4960(MAXA= 36000) NBOND= 3669(MAXB= 36000) NTHETA= 3215(MAXT= 36000) NGRP= 1376(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= 4312(MAXA= 36000) NBOND= 3237(MAXB= 36000) NTHETA= 2999(MAXT= 36000) NGRP= 1160(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= 4960(MAXA= 36000) NBOND= 3669(MAXB= 36000) NTHETA= 3215(MAXT= 36000) NGRP= 1376(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= 4312(MAXA= 36000) NBOND= 3237(MAXB= 36000) NTHETA= 2999(MAXT= 36000) NGRP= 1160(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= 4960(MAXA= 36000) NBOND= 3669(MAXB= 36000) NTHETA= 3215(MAXT= 36000) NGRP= 1376(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= 4312(MAXA= 36000) NBOND= 3237(MAXB= 36000) NTHETA= 2999(MAXT= 36000) NGRP= 1160(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= 4960(MAXA= 36000) NBOND= 3669(MAXB= 36000) NTHETA= 3215(MAXT= 36000) NGRP= 1376(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= 4312(MAXA= 36000) NBOND= 3237(MAXB= 36000) NTHETA= 2999(MAXT= 36000) NGRP= 1160(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= 4960(MAXA= 36000) NBOND= 3669(MAXB= 36000) NTHETA= 3215(MAXT= 36000) NGRP= 1376(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= 4312(MAXA= 36000) NBOND= 3237(MAXB= 36000) NTHETA= 2999(MAXT= 36000) NGRP= 1160(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= 4960(MAXA= 36000) NBOND= 3669(MAXB= 36000) NTHETA= 3215(MAXT= 36000) NGRP= 1376(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= 4312(MAXA= 36000) NBOND= 3237(MAXB= 36000) NTHETA= 2999(MAXT= 36000) NGRP= 1160(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= 4960(MAXA= 36000) NBOND= 3669(MAXB= 36000) NTHETA= 3215(MAXT= 36000) NGRP= 1376(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= 4312(MAXA= 36000) NBOND= 3237(MAXB= 36000) NTHETA= 2999(MAXT= 36000) NGRP= 1160(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= 4312(MAXA= 36000) NBOND= 3237(MAXB= 36000) NTHETA= 2999(MAXT= 36000) NGRP= 1160(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 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 %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 4312 SELRPN: 0 atoms have been selected out of 4312 %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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 %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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 0 atoms have been selected out of 4312 %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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 %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 4312 SELRPN: 1 atoms have been selected out of 4312 %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 4312 SELRPN: 1 atoms have been selected out of 4312 %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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 %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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 %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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 %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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 0 atoms have been selected out of 4312 %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 4312 SELRPN: 0 atoms have been selected out of 4312 %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 4312 SELRPN: 1 atoms have been selected out of 4312 %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 4312 SELRPN: 1 atoms have been selected out of 4312 %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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 0 atoms have been selected out of 4312 %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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 0 atoms have been selected out of 4312 %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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 0 atoms have been selected out of 4312 %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 4312 SELRPN: 1 atoms have been selected out of 4312 %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 4312 SELRPN: 1 atoms have been selected out of 4312 %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 4312 SELRPN: 2 atoms have been selected out of 4312 %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 4312 SELRPN: 2 atoms have been selected out of 4312 %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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 %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 4312 SELRPN: 1 atoms have been selected out of 4312 %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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 3 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 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 4312 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -74 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 134 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -30 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -128 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 156 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 145 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -122 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 159 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -35 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4312 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4312 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4312 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3270 atoms have been selected out of 4312 SELRPN: 3270 atoms have been selected out of 4312 SELRPN: 3270 atoms have been selected out of 4312 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4312 SELRPN: 1042 atoms have been selected out of 4312 SELRPN: 1042 atoms have been selected out of 4312 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 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 4312 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9810 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9085 exclusions, 2702 interactions(1-4) and 6383 GB exclusions NBONDS: found 385365 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7872.944 grad(E)=21.348 E(BOND)=486.559 E(ANGL)=209.937 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1049.647 E(ELEC)=-10179.182 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7960.300 grad(E)=20.383 E(BOND)=491.598 E(ANGL)=217.412 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1041.388 E(ELEC)=-10270.791 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8071.548 grad(E)=20.047 E(BOND)=566.816 E(ANGL)=327.896 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1017.890 E(ELEC)=-10544.244 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8211.100 grad(E)=19.411 E(BOND)=671.154 E(ANGL)=262.684 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=999.941 E(ELEC)=-10704.973 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8275.961 grad(E)=19.565 E(BOND)=877.247 E(ANGL)=218.981 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=979.014 E(ELEC)=-10911.297 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8466.302 grad(E)=19.356 E(BOND)=913.530 E(ANGL)=220.468 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=980.118 E(ELEC)=-11140.513 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 0.0013 ----------------------- | Etotal =-8589.776 grad(E)=20.313 E(BOND)=1169.744 E(ANGL)=235.787 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=992.775 E(ELEC)=-11548.176 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 8 ------ stepsize= 0.0011 ----------------------- | Etotal =-8767.325 grad(E)=24.263 E(BOND)=1597.965 E(ANGL)=397.808 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1019.674 E(ELEC)=-12342.866 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 9 ------ stepsize= -0.0004 ----------------------- | Etotal =-8826.520 grad(E)=21.797 E(BOND)=1415.556 E(ANGL)=290.856 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1003.068 E(ELEC)=-12096.095 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-9147.421 grad(E)=19.931 E(BOND)=1195.050 E(ANGL)=226.338 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1015.827 E(ELEC)=-12144.730 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-9258.570 grad(E)=20.359 E(BOND)=1085.329 E(ANGL)=234.441 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1043.173 E(ELEC)=-12181.607 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-9410.258 grad(E)=20.357 E(BOND)=851.251 E(ANGL)=315.331 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1070.550 E(ELEC)=-12207.484 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9423.638 grad(E)=19.633 E(BOND)=892.559 E(ANGL)=262.203 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1063.533 E(ELEC)=-12202.028 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-9516.068 grad(E)=19.104 E(BOND)=692.300 E(ANGL)=246.774 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1086.230 E(ELEC)=-12101.466 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-9517.683 grad(E)=19.161 E(BOND)=669.478 E(ANGL)=249.253 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1089.854 E(ELEC)=-12086.362 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-9561.002 grad(E)=19.225 E(BOND)=629.532 E(ANGL)=229.635 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1082.683 E(ELEC)=-12062.947 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-9565.973 grad(E)=19.545 E(BOND)=614.835 E(ANGL)=231.264 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1079.755 E(ELEC)=-12051.921 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-9655.751 grad(E)=19.413 E(BOND)=640.116 E(ANGL)=229.447 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1065.343 E(ELEC)=-12150.752 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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 385701 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0018 ----------------------- | Etotal =-9812.112 grad(E)=21.168 E(BOND)=973.362 E(ANGL)=331.263 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1033.412 E(ELEC)=-12710.244 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 20 ------ stepsize= -0.0005 ----------------------- | Etotal =-9846.332 grad(E)=19.940 E(BOND)=844.008 E(ANGL)=269.699 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1034.490 E(ELEC)=-12554.624 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 21 ------ stepsize= 0.0011 ----------------------- | Etotal =-9814.246 grad(E)=22.373 E(BOND)=1251.101 E(ANGL)=347.930 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1044.515 E(ELEC)=-13017.887 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-9954.408 grad(E)=19.647 E(BOND)=970.539 E(ANGL)=245.918 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1030.781 E(ELEC)=-12761.740 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-10047.438 grad(E)=19.312 E(BOND)=913.889 E(ANGL)=230.930 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1041.739 E(ELEC)=-12794.091 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-10047.598 grad(E)=19.350 E(BOND)=913.000 E(ANGL)=232.426 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1042.334 E(ELEC)=-12795.453 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10105.357 grad(E)=19.196 E(BOND)=808.005 E(ANGL)=227.308 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1053.925 E(ELEC)=-12754.689 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-10105.459 grad(E)=19.221 E(BOND)=804.970 E(ANGL)=227.894 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1054.483 E(ELEC)=-12752.901 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-10151.257 grad(E)=19.034 E(BOND)=705.028 E(ANGL)=236.812 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1046.301 E(ELEC)=-12699.493 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-10152.158 grad(E)=19.069 E(BOND)=692.941 E(ANGL)=240.654 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1045.065 E(ELEC)=-12690.913 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-10184.118 grad(E)=19.095 E(BOND)=691.843 E(ANGL)=250.550 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1039.029 E(ELEC)=-12725.635 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-10186.048 grad(E)=19.224 E(BOND)=694.980 E(ANGL)=258.125 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1037.277 E(ELEC)=-12736.524 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-10239.368 grad(E)=19.096 E(BOND)=716.383 E(ANGL)=245.999 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1037.159 E(ELEC)=-12799.004 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-10265.698 grad(E)=19.388 E(BOND)=766.735 E(ANGL)=252.378 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1039.296 E(ELEC)=-12884.202 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 33 ------ stepsize= 0.0007 ----------------------- | Etotal =-10353.645 grad(E)=19.291 E(BOND)=824.962 E(ANGL)=241.675 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1067.038 E(ELEC)=-13047.415 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-10355.286 grad(E)=19.413 E(BOND)=841.307 E(ANGL)=243.986 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1072.263 E(ELEC)=-13072.938 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-10446.951 grad(E)=19.441 E(BOND)=794.438 E(ANGL)=253.211 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1125.420 E(ELEC)=-13180.114 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-10447.555 grad(E)=19.341 E(BOND)=794.187 E(ANGL)=249.403 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1120.928 E(ELEC)=-13172.167 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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 386032 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-10520.789 grad(E)=19.068 E(BOND)=779.159 E(ANGL)=226.194 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1153.283 E(ELEC)=-13239.520 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-10522.714 grad(E)=19.106 E(BOND)=783.305 E(ANGL)=226.014 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1160.166 E(ELEC)=-13252.294 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-10543.141 grad(E)=19.469 E(BOND)=832.351 E(ANGL)=268.928 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1178.013 E(ELEC)=-13382.527 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-10548.065 grad(E)=19.180 E(BOND)=814.317 E(ANGL)=248.310 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1172.278 E(ELEC)=-13343.065 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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 | ------------------------------------------------------------------------------- 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 4312 X-PLOR> vector do (refx=x) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (refy=y) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (refz=z) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1622 atoms have been selected out of 4312 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4312 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4312 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4312 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4312 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4312 SELRPN: 0 atoms have been selected out of 4312 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12936 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9085 exclusions, 2702 interactions(1-4) and 6383 GB exclusions NBONDS: found 386102 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 =-10548.065 grad(E)=19.180 E(BOND)=814.317 E(ANGL)=248.310 | | E(DIHE)=489.386 E(IMPR)=59.872 E(VDW )=1172.278 E(ELEC)=-13343.065 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=10.065 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10522.138 grad(E)=18.923 E(BOND)=797.529 E(ANGL)=246.705 | | E(DIHE)=489.387 E(IMPR)=104.666 E(VDW )=1171.472 E(ELEC)=-13342.707 | | E(HARM)=0.000 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=10.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10550.106 grad(E)=19.144 E(BOND)=812.514 E(ANGL)=248.138 | | E(DIHE)=489.386 E(IMPR)=59.857 E(VDW )=1172.192 E(ELEC)=-13343.027 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=10.063 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-10513.692 grad(E)=19.072 E(BOND)=804.991 E(ANGL)=247.420 | | E(DIHE)=489.387 E(IMPR)=104.725 E(VDW )=1171.832 E(ELEC)=-13342.867 | | E(HARM)=0.000 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=10.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-10550.513 grad(E)=19.137 E(BOND)=812.155 E(ANGL)=248.104 | | E(DIHE)=489.386 E(IMPR)=59.854 E(VDW )=1172.175 E(ELEC)=-13343.019 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=10.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-10509.646 grad(E)=19.143 E(BOND)=808.566 E(ANGL)=247.761 | | E(DIHE)=489.386 E(IMPR)=104.753 E(VDW )=1172.004 E(ELEC)=-13342.943 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-10550.605 grad(E)=19.135 E(BOND)=812.074 E(ANGL)=248.096 | | E(DIHE)=489.386 E(IMPR)=59.853 E(VDW )=1172.171 E(ELEC)=-13343.018 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=10.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-10552.592 grad(E)=19.100 E(BOND)=810.318 E(ANGL)=247.929 | | E(DIHE)=489.386 E(IMPR)=59.838 E(VDW )=1172.087 E(ELEC)=-13342.980 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.585 grad(E)=19.083 E(BOND)=809.441 E(ANGL)=247.845 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.045 E(ELEC)=-13342.962 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-10509.151 grad(E)=19.152 E(BOND)=809.004 E(ANGL)=247.803 | | E(DIHE)=489.386 E(IMPR)=104.757 E(VDW )=1172.024 E(ELEC)=-13342.952 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.586 grad(E)=19.083 E(BOND)=809.440 E(ANGL)=247.845 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.045 E(ELEC)=-13342.962 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10508.904 grad(E)=19.156 E(BOND)=809.222 E(ANGL)=247.824 | | E(DIHE)=489.386 E(IMPR)=104.758 E(VDW )=1172.035 E(ELEC)=-13342.957 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.586 grad(E)=19.083 E(BOND)=809.440 E(ANGL)=247.845 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.045 E(ELEC)=-13342.962 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-10508.780 grad(E)=19.159 E(BOND)=809.331 E(ANGL)=247.834 | | E(DIHE)=489.386 E(IMPR)=104.759 E(VDW )=1172.040 E(ELEC)=-13342.959 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.587 grad(E)=19.083 E(BOND)=809.440 E(ANGL)=247.845 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.045 E(ELEC)=-13342.962 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.648 grad(E)=19.082 E(BOND)=809.385 E(ANGL)=247.840 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.043 E(ELEC)=-13342.961 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.679 grad(E)=19.081 E(BOND)=809.358 E(ANGL)=247.837 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-10508.765 grad(E)=19.159 E(BOND)=809.345 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=104.759 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.679 grad(E)=19.081 E(BOND)=809.358 E(ANGL)=247.837 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.687 grad(E)=19.081 E(BOND)=809.351 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.691 grad(E)=19.081 E(BOND)=809.348 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-10508.763 grad(E)=19.159 E(BOND)=809.346 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=104.759 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.691 grad(E)=19.081 E(BOND)=809.348 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.691 grad(E)=19.081 E(BOND)=809.348 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-10508.762 grad(E)=19.159 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=104.759 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.691 grad(E)=19.081 E(BOND)=809.348 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.691 grad(E)=19.081 E(BOND)=809.348 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.691 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.692 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-10508.762 grad(E)=19.159 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=104.759 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.692 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.692 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.692 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-10508.762 grad(E)=19.159 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=104.759 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.692 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.692 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.692 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.692 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-10508.762 grad(E)=19.159 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=104.759 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.692 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12936 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.692 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10527.662 grad(E)=18.825 E(BOND)=792.655 E(ANGL)=246.236 | | E(DIHE)=489.387 E(IMPR)=104.628 E(VDW )=1171.233 E(ELEC)=-13342.602 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=10.039 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10510.780 grad(E)=19.124 E(BOND)=807.564 E(ANGL)=247.666 | | E(DIHE)=489.386 E(IMPR)=104.745 E(VDW )=1171.955 E(ELEC)=-13342.922 | | E(HARM)=0.000 E(CDIH)=0.768 E(NCS )=0.000 E(NOE )=10.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-10508.785 grad(E)=19.159 E(BOND)=809.327 E(ANGL)=247.834 | | E(DIHE)=489.386 E(IMPR)=104.759 E(VDW )=1172.040 E(ELEC)=-13342.959 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-10508.762 grad(E)=19.159 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=104.759 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.692 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-10508.762 grad(E)=19.159 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=104.759 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.692 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10508.762 grad(E)=19.159 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=104.759 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.692 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10508.762 grad(E)=19.159 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=104.759 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.692 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10508.762 grad(E)=19.159 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=104.759 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.692 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.692 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.692 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.692 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.692 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-10508.762 grad(E)=19.159 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=104.759 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-10553.692 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10508.762 grad(E)=19.159 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=104.759 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4312 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4312 atoms have been selected out of 4312 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1622 atoms have been selected out of 4312 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.91324 0.57539 -28.81581 velocity [A/ps] : -0.01472 0.00307 -0.00016 ang. mom. [amu A/ps] : 110944.48362-164520.39474 92581.64305 kin. ener. [Kcal/mol] : 0.05827 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.91324 0.57539 -28.81581 velocity [A/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)=-9306.909 E(kin)=1246.783 temperature=97.002 | | Etotal =-10553.692 grad(E)=19.081 E(BOND)=809.347 E(ANGL)=247.836 | | E(DIHE)=489.386 E(IMPR)=59.830 E(VDW )=1172.041 E(ELEC)=-13342.960 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9446.331 E(kin)=1344.479 temperature=104.603 | | Etotal =-10790.810 grad(E)=16.334 E(BOND)=685.344 E(ANGL)=375.560 | | E(DIHE)=471.844 E(IMPR)=102.745 E(VDW )=969.803 E(ELEC)=-13946.692 | | E(HARM)=537.185 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=11.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9309.139 E(kin)=1319.201 temperature=102.636 | | Etotal =-10628.340 grad(E)=17.134 E(BOND)=694.085 E(ANGL)=345.076 | | E(DIHE)=477.686 E(IMPR)=90.017 E(VDW )=946.746 E(ELEC)=-13639.991 | | E(HARM)=448.700 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=8.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.631 E(kin)=99.062 temperature=7.707 | | Etotal =118.602 grad(E)=1.263 E(BOND)=71.400 E(ANGL)=46.650 | | E(DIHE)=5.850 E(IMPR)=7.563 E(VDW )=79.220 E(ELEC)=200.703 | | E(HARM)=188.719 E(CDIH)=0.380 E(NCS )=0.000 E(NOE )=2.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9799.043 E(kin)=1251.647 temperature=97.381 | | Etotal =-11050.691 grad(E)=17.165 E(BOND)=654.176 E(ANGL)=400.145 | | E(DIHE)=479.618 E(IMPR)=115.097 E(VDW )=936.784 E(ELEC)=-14189.545 | | E(HARM)=540.164 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=12.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9658.365 E(kin)=1344.023 temperature=104.568 | | Etotal =-11002.388 grad(E)=15.878 E(BOND)=653.863 E(ANGL)=375.690 | | E(DIHE)=475.907 E(IMPR)=110.435 E(VDW )=963.792 E(ELEC)=-14135.694 | | E(HARM)=540.883 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=11.408 | | 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)=103.052 E(kin)=72.443 temperature=5.636 | | Etotal =107.887 grad(E)=1.446 E(BOND)=60.791 E(ANGL)=27.242 | | E(DIHE)=2.753 E(IMPR)=4.775 E(VDW )=16.566 E(ELEC)=75.361 | | E(HARM)=7.767 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=2.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9483.752 E(kin)=1331.612 temperature=103.602 | | Etotal =-10815.364 grad(E)=16.506 E(BOND)=673.974 E(ANGL)=360.383 | | E(DIHE)=476.796 E(IMPR)=100.226 E(VDW )=955.269 E(ELEC)=-13887.843 | | E(HARM)=494.791 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=9.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.565 E(kin)=87.662 temperature=6.820 | | Etotal =218.703 grad(E)=1.496 E(BOND)=69.291 E(ANGL)=41.152 | | E(DIHE)=4.657 E(IMPR)=12.009 E(VDW )=57.859 E(ELEC)=290.535 | | E(HARM)=141.287 E(CDIH)=0.559 E(NCS )=0.000 E(NOE )=2.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9878.540 E(kin)=1339.540 temperature=104.219 | | Etotal =-11218.080 grad(E)=14.553 E(BOND)=626.638 E(ANGL)=368.187 | | E(DIHE)=477.862 E(IMPR)=115.385 E(VDW )=915.186 E(ELEC)=-14211.225 | | E(HARM)=479.941 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=8.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9838.116 E(kin)=1299.312 temperature=101.089 | | Etotal =-11137.428 grad(E)=15.290 E(BOND)=628.542 E(ANGL)=369.394 | | E(DIHE)=478.856 E(IMPR)=118.027 E(VDW )=931.935 E(ELEC)=-14173.348 | | E(HARM)=497.866 E(CDIH)=0.727 E(NCS )=0.000 E(NOE )=10.572 | | 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)=21.099 E(kin)=51.496 temperature=4.006 | | Etotal =54.756 grad(E)=1.001 E(BOND)=46.561 E(ANGL)=22.363 | | E(DIHE)=1.220 E(IMPR)=4.856 E(VDW )=6.830 E(ELEC)=31.893 | | E(HARM)=14.106 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=1.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9601.874 E(kin)=1320.845 temperature=102.764 | | Etotal =-10922.719 grad(E)=16.101 E(BOND)=658.830 E(ANGL)=363.387 | | E(DIHE)=477.483 E(IMPR)=106.159 E(VDW )=947.491 E(ELEC)=-13983.011 | | E(HARM)=495.816 E(CDIH)=0.946 E(NCS )=0.000 E(NOE )=10.180 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=229.727 E(kin)=78.987 temperature=6.145 | | Etotal =236.510 grad(E)=1.468 E(BOND)=66.198 E(ANGL)=36.246 | | E(DIHE)=3.987 E(IMPR)=13.207 E(VDW )=48.666 E(ELEC)=273.362 | | E(HARM)=115.657 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=2.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9940.495 E(kin)=1230.809 temperature=95.759 | | Etotal =-11171.304 grad(E)=15.462 E(BOND)=661.376 E(ANGL)=355.020 | | E(DIHE)=482.416 E(IMPR)=110.072 E(VDW )=957.626 E(ELEC)=-14230.004 | | E(HARM)=484.016 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=7.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9932.003 E(kin)=1294.353 temperature=100.703 | | Etotal =-11226.356 grad(E)=15.050 E(BOND)=620.501 E(ANGL)=348.277 | | E(DIHE)=476.009 E(IMPR)=114.087 E(VDW )=934.372 E(ELEC)=-14214.035 | | E(HARM)=484.571 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=9.045 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.667 E(kin)=41.231 temperature=3.208 | | Etotal =37.764 grad(E)=0.755 E(BOND)=39.140 E(ANGL)=15.889 | | E(DIHE)=3.059 E(IMPR)=5.919 E(VDW )=30.750 E(ELEC)=32.651 | | E(HARM)=9.187 E(CDIH)=0.468 E(NCS )=0.000 E(NOE )=1.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9684.406 E(kin)=1314.222 temperature=102.249 | | Etotal =-10998.628 grad(E)=15.838 E(BOND)=649.248 E(ANGL)=359.609 | | E(DIHE)=477.114 E(IMPR)=108.141 E(VDW )=944.211 E(ELEC)=-14040.767 | | E(HARM)=493.005 E(CDIH)=0.914 E(NCS )=0.000 E(NOE )=9.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=245.140 E(kin)=72.359 temperature=5.630 | | Etotal =244.122 grad(E)=1.402 E(BOND)=62.810 E(ANGL)=33.034 | | E(DIHE)=3.830 E(IMPR)=12.303 E(VDW )=45.221 E(ELEC)=257.525 | | E(HARM)=100.385 E(CDIH)=0.549 E(NCS )=0.000 E(NOE )=2.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.91667 0.57891 -28.81915 velocity [A/ps] : -0.03294 0.01133 -0.03252 ang. mom. [amu A/ps] : 229345.91052 -1169.48152 113459.24697 kin. ener. [Kcal/mol] : 0.58517 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: 4312 atoms have been selected out of 4312 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4312 atoms have been selected out of 4312 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1622 atoms have been selected out of 4312 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.91667 0.57891 -28.81915 velocity [A/ps] : -0.01629 0.04858 0.00499 ang. mom. [amu A/ps] : 268277.47029 -32071.92821 4685.34914 kin. ener. [Kcal/mol] : 0.68277 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.91667 0.57891 -28.81915 velocity [A/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)=-9079.647 E(kin)=2575.673 temperature=200.392 | | Etotal =-11655.321 grad(E)=15.219 E(BOND)=661.376 E(ANGL)=355.020 | | E(DIHE)=482.416 E(IMPR)=110.072 E(VDW )=957.626 E(ELEC)=-14230.004 | | E(HARM)=0.000 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=7.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7497.039 E(kin)=2394.105 temperature=186.266 | | Etotal =-9891.143 grad(E)=23.612 E(BOND)=1112.194 E(ANGL)=668.719 | | E(DIHE)=472.618 E(IMPR)=120.212 E(VDW )=906.404 E(ELEC)=-14069.280 | | E(HARM)=878.848 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=13.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8127.409 E(kin)=2313.425 temperature=179.989 | | Etotal =-10440.834 grad(E)=21.097 E(BOND)=930.952 E(ANGL)=566.148 | | E(DIHE)=472.713 E(IMPR)=106.134 E(VDW )=955.256 E(ELEC)=-14196.848 | | E(HARM)=709.924 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=13.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=522.219 E(kin)=176.665 temperature=13.745 | | Etotal =453.384 grad(E)=2.177 E(BOND)=106.269 E(ANGL)=87.523 | | E(DIHE)=5.141 E(IMPR)=4.508 E(VDW )=18.357 E(ELEC)=57.969 | | E(HARM)=327.365 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=2.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7558.551 E(kin)=2523.615 temperature=196.342 | | Etotal =-10082.166 grad(E)=24.161 E(BOND)=962.802 E(ANGL)=692.551 | | E(DIHE)=474.208 E(IMPR)=124.887 E(VDW )=1003.232 E(ELEC)=-14187.478 | | E(HARM)=827.016 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=15.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7514.454 E(kin)=2586.871 temperature=201.264 | | Etotal =-10101.325 grad(E)=22.509 E(BOND)=999.411 E(ANGL)=653.488 | | E(DIHE)=471.594 E(IMPR)=118.868 E(VDW )=944.583 E(ELEC)=-14149.995 | | E(HARM)=843.525 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=15.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.309 E(kin)=126.823 temperature=9.867 | | Etotal =125.928 grad(E)=1.672 E(BOND)=82.380 E(ANGL)=70.319 | | E(DIHE)=2.374 E(IMPR)=5.479 E(VDW )=32.545 E(ELEC)=55.664 | | E(HARM)=17.784 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=2.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7820.932 E(kin)=2450.148 temperature=190.626 | | Etotal =-10271.080 grad(E)=21.803 E(BOND)=965.182 E(ANGL)=609.818 | | E(DIHE)=472.154 E(IMPR)=112.501 E(VDW )=949.920 E(ELEC)=-14173.422 | | E(HARM)=776.724 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=14.018 | | 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 100 steps ----------------------- | E(kin)+E(total)=480.241 E(kin)=205.768 temperature=16.009 | | Etotal =373.530 grad(E)=2.065 E(BOND)=101.052 E(ANGL)=90.606 | | E(DIHE)=4.043 E(IMPR)=8.106 E(VDW )=26.955 E(ELEC)=61.467 | | E(HARM)=241.256 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=2.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7618.580 E(kin)=2658.367 temperature=206.826 | | Etotal =-10276.947 grad(E)=20.956 E(BOND)=947.231 E(ANGL)=572.718 | | E(DIHE)=470.773 E(IMPR)=104.848 E(VDW )=951.995 E(ELEC)=-14119.506 | | E(HARM)=776.671 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=14.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7604.628 E(kin)=2582.588 temperature=200.930 | | Etotal =-10187.216 grad(E)=22.161 E(BOND)=985.595 E(ANGL)=628.048 | | E(DIHE)=471.495 E(IMPR)=110.307 E(VDW )=974.785 E(ELEC)=-14135.677 | | E(HARM)=760.583 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=15.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.248 E(kin)=105.308 temperature=8.193 | | Etotal =104.190 grad(E)=1.319 E(BOND)=75.631 E(ANGL)=54.213 | | E(DIHE)=2.222 E(IMPR)=7.612 E(VDW )=14.339 E(ELEC)=37.668 | | E(HARM)=30.645 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=4.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7748.830 E(kin)=2494.295 temperature=194.061 | | Etotal =-10243.125 grad(E)=21.922 E(BOND)=971.986 E(ANGL)=615.895 | | E(DIHE)=471.934 E(IMPR)=111.770 E(VDW )=958.208 E(ELEC)=-14160.840 | | E(HARM)=771.344 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=14.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=405.557 E(kin)=189.266 temperature=14.725 | | Etotal =313.365 grad(E)=1.858 E(BOND)=93.845 E(ANGL)=80.787 | | E(DIHE)=3.555 E(IMPR)=8.012 E(VDW )=26.274 E(ELEC)=57.519 | | E(HARM)=197.924 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=3.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7581.197 E(kin)=2489.440 temperature=193.683 | | Etotal =-10070.638 grad(E)=22.849 E(BOND)=1047.532 E(ANGL)=608.095 | | E(DIHE)=474.925 E(IMPR)=105.718 E(VDW )=998.101 E(ELEC)=-14045.987 | | E(HARM)=728.719 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=9.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7609.424 E(kin)=2563.206 temperature=199.422 | | Etotal =-10172.631 grad(E)=22.276 E(BOND)=982.651 E(ANGL)=613.737 | | E(DIHE)=471.451 E(IMPR)=110.008 E(VDW )=929.971 E(ELEC)=-14080.910 | | E(HARM)=787.297 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=11.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.113 E(kin)=70.635 temperature=5.496 | | Etotal =72.398 grad(E)=0.847 E(BOND)=53.904 E(ANGL)=36.052 | | E(DIHE)=2.642 E(IMPR)=5.017 E(VDW )=23.254 E(ELEC)=36.175 | | E(HARM)=25.787 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=1.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7713.979 E(kin)=2511.523 temperature=195.401 | | Etotal =-10225.502 grad(E)=22.011 E(BOND)=974.652 E(ANGL)=615.355 | | E(DIHE)=471.813 E(IMPR)=111.329 E(VDW )=951.149 E(ELEC)=-14140.858 | | E(HARM)=775.332 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=13.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=356.544 E(kin)=170.305 temperature=13.250 | | Etotal =275.482 grad(E)=1.671 E(BOND)=85.749 E(ANGL)=72.255 | | E(DIHE)=3.357 E(IMPR)=7.418 E(VDW )=28.327 E(ELEC)=63.296 | | E(HARM)=172.030 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=3.327 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.91666 0.58148 -28.81756 velocity [A/ps] : 0.00252 0.01013 -0.00258 ang. mom. [amu A/ps] : -66311.44550-103542.91860 -11374.24006 kin. ener. [Kcal/mol] : 0.02980 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: 4312 atoms have been selected out of 4312 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4312 atoms have been selected out of 4312 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1622 atoms have been selected out of 4312 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.91666 0.58148 -28.81756 velocity [A/ps] : 0.00673 -0.01713 0.00570 ang. mom. [amu A/ps] :-194442.00344 -34476.43074-170269.48136 kin. ener. [Kcal/mol] : 0.09566 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.91666 0.58148 -28.81756 velocity [A/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)=-6887.166 E(kin)=3912.191 temperature=304.376 | | Etotal =-10799.356 grad(E)=22.495 E(BOND)=1047.532 E(ANGL)=608.095 | | E(DIHE)=474.925 E(IMPR)=105.718 E(VDW )=998.101 E(ELEC)=-14045.987 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=9.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5040.081 E(kin)=3715.907 temperature=289.105 | | Etotal =-8755.988 grad(E)=28.755 E(BOND)=1581.883 E(ANGL)=877.767 | | E(DIHE)=469.917 E(IMPR)=113.009 E(VDW )=911.867 E(ELEC)=-13924.669 | | E(HARM)=1193.973 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=17.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5815.647 E(kin)=3551.784 temperature=276.336 | | Etotal =-9367.431 grad(E)=26.950 E(BOND)=1350.301 E(ANGL)=831.482 | | E(DIHE)=470.239 E(IMPR)=112.614 E(VDW )=987.737 E(ELEC)=-14060.605 | | E(HARM)=921.744 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=16.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=625.939 E(kin)=183.230 temperature=14.256 | | Etotal =558.487 grad(E)=1.632 E(BOND)=121.203 E(ANGL)=82.738 | | E(DIHE)=2.923 E(IMPR)=3.889 E(VDW )=49.280 E(ELEC)=88.976 | | E(HARM)=411.363 E(CDIH)=1.089 E(NCS )=0.000 E(NOE )=2.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5070.929 E(kin)=3774.191 temperature=293.639 | | Etotal =-8845.120 grad(E)=29.612 E(BOND)=1439.810 E(ANGL)=981.263 | | E(DIHE)=463.440 E(IMPR)=120.290 E(VDW )=1041.182 E(ELEC)=-14026.063 | | E(HARM)=1108.908 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=21.762 | | 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)=-5077.633 E(kin)=3864.781 temperature=300.687 | | Etotal =-8942.415 grad(E)=28.336 E(BOND)=1444.291 E(ANGL)=903.552 | | E(DIHE)=470.131 E(IMPR)=115.154 E(VDW )=979.946 E(ELEC)=-13970.445 | | E(HARM)=1096.779 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=15.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.707 E(kin)=109.598 temperature=8.527 | | Etotal =106.311 grad(E)=1.035 E(BOND)=81.139 E(ANGL)=59.693 | | E(DIHE)=2.615 E(IMPR)=5.237 E(VDW )=37.824 E(ELEC)=50.000 | | E(HARM)=25.616 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=2.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5446.640 E(kin)=3708.283 temperature=288.512 | | Etotal =-9154.923 grad(E)=27.643 E(BOND)=1397.296 E(ANGL)=867.517 | | E(DIHE)=470.185 E(IMPR)=113.884 E(VDW )=983.842 E(ELEC)=-14015.525 | | E(HARM)=1009.262 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=16.048 | | 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 100 steps ----------------------- | E(kin)+E(total)=576.609 E(kin)=217.450 temperature=16.918 | | Etotal =454.714 grad(E)=1.532 E(BOND)=113.338 E(ANGL)=80.641 | | E(DIHE)=2.774 E(IMPR)=4.784 E(VDW )=44.100 E(ELEC)=85.092 | | E(HARM)=304.298 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=2.387 | | 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 387060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5062.157 E(kin)=3909.797 temperature=304.190 | | Etotal =-8971.954 grad(E)=27.782 E(BOND)=1397.322 E(ANGL)=834.546 | | E(DIHE)=467.122 E(IMPR)=114.086 E(VDW )=885.832 E(ELEC)=-13758.256 | | E(HARM)=1068.937 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=15.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5063.010 E(kin)=3855.909 temperature=299.997 | | Etotal =-8918.919 grad(E)=28.371 E(BOND)=1440.133 E(ANGL)=898.890 | | E(DIHE)=462.071 E(IMPR)=114.159 E(VDW )=978.342 E(ELEC)=-13905.089 | | E(HARM)=1072.502 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=16.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.156 E(kin)=90.358 temperature=7.030 | | Etotal =88.632 grad(E)=0.880 E(BOND)=74.819 E(ANGL)=49.286 | | E(DIHE)=2.161 E(IMPR)=5.320 E(VDW )=60.265 E(ELEC)=88.766 | | E(HARM)=25.635 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=3.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5318.764 E(kin)=3757.491 temperature=292.340 | | Etotal =-9076.255 grad(E)=27.885 E(BOND)=1411.575 E(ANGL)=877.974 | | E(DIHE)=467.480 E(IMPR)=113.976 E(VDW )=982.008 E(ELEC)=-13978.713 | | E(HARM)=1030.342 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=16.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=504.459 E(kin)=197.705 temperature=15.382 | | Etotal =390.946 grad(E)=1.393 E(BOND)=104.103 E(ANGL)=73.238 | | E(DIHE)=4.617 E(IMPR)=4.971 E(VDW )=50.139 E(ELEC)=100.815 | | E(HARM)=250.678 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=2.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5147.094 E(kin)=3804.389 temperature=295.989 | | Etotal =-8951.483 grad(E)=28.079 E(BOND)=1463.198 E(ANGL)=881.518 | | E(DIHE)=476.573 E(IMPR)=113.706 E(VDW )=1049.936 E(ELEC)=-13932.201 | | E(HARM)=972.417 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=20.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5092.878 E(kin)=3868.869 temperature=301.005 | | Etotal =-8961.747 grad(E)=28.322 E(BOND)=1444.051 E(ANGL)=884.337 | | E(DIHE)=466.467 E(IMPR)=114.392 E(VDW )=959.890 E(ELEC)=-13919.301 | | E(HARM)=1067.983 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=18.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.860 E(kin)=68.429 temperature=5.324 | | Etotal =74.589 grad(E)=0.635 E(BOND)=58.297 E(ANGL)=39.250 | | E(DIHE)=4.737 E(IMPR)=1.708 E(VDW )=46.888 E(ELEC)=62.160 | | E(HARM)=58.318 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=2.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5262.292 E(kin)=3785.336 temperature=294.506 | | Etotal =-9047.628 grad(E)=27.995 E(BOND)=1419.694 E(ANGL)=879.565 | | E(DIHE)=467.227 E(IMPR)=114.080 E(VDW )=976.479 E(ELEC)=-13963.860 | | E(HARM)=1039.752 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=16.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=448.029 E(kin)=181.141 temperature=14.093 | | Etotal =344.207 grad(E)=1.262 E(BOND)=95.788 E(ANGL)=66.450 | | E(DIHE)=4.668 E(IMPR)=4.393 E(VDW )=50.267 E(ELEC)=96.180 | | E(HARM)=219.648 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=2.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.91661 0.58417 -28.82038 velocity [A/ps] : -0.07323 -0.01210 0.02568 ang. mom. [amu A/ps] : 136970.04474 -44539.77616 63570.06067 kin. ener. [Kcal/mol] : 1.58937 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: 4312 atoms have been selected out of 4312 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4312 atoms have been selected out of 4312 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1622 atoms have been selected out of 4312 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.91661 0.58417 -28.82038 velocity [A/ps] : -0.02700 0.00870 0.03819 ang. mom. [amu A/ps] :-150379.17957-128323.39338-182738.38448 kin. ener. [Kcal/mol] : 0.58298 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.91661 0.58417 -28.82038 velocity [A/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)=-4771.763 E(kin)=5152.137 temperature=400.846 | | Etotal =-9923.900 grad(E)=27.592 E(BOND)=1463.198 E(ANGL)=881.518 | | E(DIHE)=476.573 E(IMPR)=113.706 E(VDW )=1049.936 E(ELEC)=-13932.201 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=20.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2500.610 E(kin)=4986.730 temperature=387.977 | | Etotal =-7487.340 grad(E)=33.334 E(BOND)=1876.340 E(ANGL)=1229.393 | | E(DIHE)=469.167 E(IMPR)=125.451 E(VDW )=868.666 E(ELEC)=-13600.186 | | E(HARM)=1517.004 E(CDIH)=6.390 E(NCS )=0.000 E(NOE )=20.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3472.009 E(kin)=4767.026 temperature=370.884 | | Etotal =-8239.034 grad(E)=31.507 E(BOND)=1735.286 E(ANGL)=1096.245 | | E(DIHE)=469.757 E(IMPR)=117.109 E(VDW )=1012.358 E(ELEC)=-13846.958 | | E(HARM)=1151.684 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=22.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=775.536 E(kin)=202.118 temperature=15.725 | | Etotal =697.283 grad(E)=1.589 E(BOND)=125.685 E(ANGL)=96.046 | | E(DIHE)=3.092 E(IMPR)=4.148 E(VDW )=87.415 E(ELEC)=125.756 | | E(HARM)=515.997 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=2.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2505.067 E(kin)=5080.981 temperature=395.310 | | Etotal =-7586.048 grad(E)=34.145 E(BOND)=1909.438 E(ANGL)=1259.029 | | E(DIHE)=470.877 E(IMPR)=132.720 E(VDW )=1098.015 E(ELEC)=-13884.985 | | E(HARM)=1406.141 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=20.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2490.000 E(kin)=5145.429 temperature=400.324 | | Etotal =-7635.429 grad(E)=33.208 E(BOND)=1884.272 E(ANGL)=1203.899 | | E(DIHE)=469.167 E(IMPR)=131.489 E(VDW )=947.087 E(ELEC)=-13706.663 | | E(HARM)=1411.675 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=20.577 | | 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)=31.931 E(kin)=80.656 temperature=6.275 | | Etotal =84.104 grad(E)=0.722 E(BOND)=65.634 E(ANGL)=64.731 | | E(DIHE)=1.239 E(IMPR)=2.884 E(VDW )=65.694 E(ELEC)=80.380 | | E(HARM)=23.894 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=3.191 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2981.004 E(kin)=4956.227 temperature=385.604 | | Etotal =-7937.232 grad(E)=32.358 E(BOND)=1809.779 E(ANGL)=1150.072 | | E(DIHE)=469.462 E(IMPR)=124.299 E(VDW )=979.723 E(ELEC)=-13776.810 | | E(HARM)=1281.680 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=21.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=736.426 E(kin)=243.877 temperature=18.974 | | Etotal =581.140 grad(E)=1.499 E(BOND)=124.906 E(ANGL)=98.004 | | E(DIHE)=2.373 E(IMPR)=8.029 E(VDW )=83.926 E(ELEC)=126.722 | | E(HARM)=387.699 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=2.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2608.658 E(kin)=5171.448 temperature=402.349 | | Etotal =-7780.105 grad(E)=32.522 E(BOND)=1869.040 E(ANGL)=1148.663 | | E(DIHE)=468.941 E(IMPR)=117.814 E(VDW )=999.728 E(ELEC)=-13772.113 | | E(HARM)=1361.290 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=24.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2550.716 E(kin)=5158.550 temperature=401.345 | | Etotal =-7709.266 grad(E)=33.071 E(BOND)=1881.485 E(ANGL)=1199.727 | | E(DIHE)=472.987 E(IMPR)=124.297 E(VDW )=1083.875 E(ELEC)=-13841.805 | | E(HARM)=1346.665 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=20.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.572 E(kin)=59.478 temperature=4.627 | | Etotal =67.550 grad(E)=0.531 E(BOND)=43.978 E(ANGL)=46.177 | | E(DIHE)=3.125 E(IMPR)=2.872 E(VDW )=33.634 E(ELEC)=33.385 | | E(HARM)=25.778 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=5.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2837.575 E(kin)=5023.668 temperature=390.851 | | Etotal =-7861.243 grad(E)=32.595 E(BOND)=1833.681 E(ANGL)=1166.624 | | E(DIHE)=470.637 E(IMPR)=124.298 E(VDW )=1014.440 E(ELEC)=-13798.475 | | E(HARM)=1303.342 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=21.257 | | 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 150 steps ----------------------- | E(kin)+E(total)=634.895 E(kin)=223.442 temperature=17.384 | | Etotal =488.076 grad(E)=1.305 E(BOND)=110.401 E(ANGL)=87.532 | | E(DIHE)=3.126 E(IMPR)=6.762 E(VDW )=86.507 E(ELEC)=109.617 | | E(HARM)=318.382 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=3.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2627.189 E(kin)=5153.958 temperature=400.988 | | Etotal =-7781.147 grad(E)=32.624 E(BOND)=1862.259 E(ANGL)=1158.677 | | E(DIHE)=472.363 E(IMPR)=125.052 E(VDW )=1048.416 E(ELEC)=-13735.186 | | E(HARM)=1267.554 E(CDIH)=0.946 E(NCS )=0.000 E(NOE )=18.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2628.844 E(kin)=5145.048 temperature=400.295 | | Etotal =-7773.892 grad(E)=32.940 E(BOND)=1847.436 E(ANGL)=1184.197 | | E(DIHE)=472.926 E(IMPR)=125.380 E(VDW )=984.192 E(ELEC)=-13756.047 | | E(HARM)=1339.994 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=25.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.292 E(kin)=46.393 temperature=3.609 | | Etotal =45.976 grad(E)=0.456 E(BOND)=48.081 E(ANGL)=43.208 | | E(DIHE)=3.133 E(IMPR)=7.591 E(VDW )=27.269 E(ELEC)=37.545 | | E(HARM)=38.615 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=7.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2785.392 E(kin)=5054.013 temperature=393.212 | | Etotal =-7839.405 grad(E)=32.681 E(BOND)=1837.120 E(ANGL)=1171.017 | | E(DIHE)=471.209 E(IMPR)=124.569 E(VDW )=1006.878 E(ELEC)=-13787.868 | | E(HARM)=1312.505 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=557.248 E(kin)=201.855 temperature=15.705 | | Etotal =424.998 grad(E)=1.163 E(BOND)=98.766 E(ANGL)=79.190 | | E(DIHE)=3.281 E(IMPR)=6.994 E(VDW )=77.266 E(ELEC)=98.498 | | E(HARM)=276.857 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=5.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90478 0.57997 -28.81960 velocity [A/ps] : -0.04267 -0.03352 -0.04339 ang. mom. [amu A/ps] : 39678.44898 -55187.84175 40733.88762 kin. ener. [Kcal/mol] : 1.24375 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: 4312 atoms have been selected out of 4312 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4312 atoms have been selected out of 4312 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1622 atoms have been selected out of 4312 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90478 0.57997 -28.81960 velocity [A/ps] : 0.00971 0.02156 -0.00826 ang. mom. [amu A/ps] : -83393.28218-119727.73280 -479.08354 kin. ener. [Kcal/mol] : 0.16162 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90478 0.57997 -28.81960 velocity [A/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)=-2676.204 E(kin)=6372.498 temperature=495.793 | | Etotal =-9048.701 grad(E)=32.135 E(BOND)=1862.259 E(ANGL)=1158.677 | | E(DIHE)=472.363 E(IMPR)=125.052 E(VDW )=1048.416 E(ELEC)=-13735.186 | | E(HARM)=0.000 E(CDIH)=0.946 E(NCS )=0.000 E(NOE )=18.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=249.682 E(kin)=6217.564 temperature=483.738 | | Etotal =-5967.882 grad(E)=37.610 E(BOND)=2430.597 E(ANGL)=1505.033 | | E(DIHE)=459.415 E(IMPR)=135.324 E(VDW )=809.751 E(ELEC)=-13274.510 | | E(HARM)=1933.359 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=29.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1081.101 E(kin)=5942.202 temperature=462.315 | | Etotal =-7023.303 grad(E)=35.368 E(BOND)=2153.724 E(ANGL)=1365.915 | | E(DIHE)=470.365 E(IMPR)=130.043 E(VDW )=934.346 E(ELEC)=-13499.997 | | E(HARM)=1394.362 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=24.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=980.152 E(kin)=201.149 temperature=15.650 | | Etotal =908.857 grad(E)=1.535 E(BOND)=149.403 E(ANGL)=91.539 | | E(DIHE)=4.581 E(IMPR)=5.998 E(VDW )=124.348 E(ELEC)=176.331 | | E(HARM)=653.142 E(CDIH)=1.275 E(NCS )=0.000 E(NOE )=6.837 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 387725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=45.859 E(kin)=6331.809 temperature=492.627 | | Etotal =-6285.949 grad(E)=37.418 E(BOND)=2311.321 E(ANGL)=1543.727 | | E(DIHE)=454.474 E(IMPR)=135.883 E(VDW )=992.701 E(ELEC)=-13378.909 | | E(HARM)=1628.182 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=21.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=149.730 E(kin)=6464.137 temperature=502.922 | | Etotal =-6314.408 grad(E)=37.193 E(BOND)=2342.785 E(ANGL)=1506.883 | | E(DIHE)=462.869 E(IMPR)=135.019 E(VDW )=948.122 E(ELEC)=-13385.192 | | E(HARM)=1649.240 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=22.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.640 E(kin)=86.360 temperature=6.719 | | Etotal =121.978 grad(E)=0.371 E(BOND)=86.981 E(ANGL)=36.111 | | E(DIHE)=6.312 E(IMPR)=3.969 E(VDW )=67.665 E(ELEC)=60.658 | | E(HARM)=99.965 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=3.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-465.685 E(kin)=6203.170 temperature=482.619 | | Etotal =-6668.855 grad(E)=36.280 E(BOND)=2248.255 E(ANGL)=1436.399 | | E(DIHE)=466.617 E(IMPR)=132.531 E(VDW )=941.234 E(ELEC)=-13442.595 | | E(HARM)=1521.801 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=23.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=929.706 E(kin)=303.420 temperature=23.607 | | Etotal =738.974 grad(E)=1.442 E(BOND)=154.530 E(ANGL)=99.044 | | E(DIHE)=6.668 E(IMPR)=5.662 E(VDW )=100.339 E(ELEC)=143.809 | | E(HARM)=484.287 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=5.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=162.358 E(kin)=6468.563 temperature=503.267 | | Etotal =-6306.205 grad(E)=37.047 E(BOND)=2187.997 E(ANGL)=1507.704 | | E(DIHE)=463.140 E(IMPR)=131.685 E(VDW )=910.189 E(ELEC)=-13166.775 | | E(HARM)=1634.824 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=110.881 E(kin)=6410.845 temperature=498.776 | | Etotal =-6299.964 grad(E)=37.077 E(BOND)=2302.045 E(ANGL)=1477.933 | | E(DIHE)=458.996 E(IMPR)=128.982 E(VDW )=976.737 E(ELEC)=-13318.252 | | E(HARM)=1644.675 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=24.695 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.220 E(kin)=69.582 temperature=5.414 | | Etotal =72.498 grad(E)=0.432 E(BOND)=75.242 E(ANGL)=39.026 | | E(DIHE)=2.529 E(IMPR)=4.172 E(VDW )=28.487 E(ELEC)=67.742 | | E(HARM)=10.218 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=2.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-273.497 E(kin)=6272.395 temperature=488.004 | | Etotal =-6545.892 grad(E)=36.546 E(BOND)=2266.185 E(ANGL)=1450.244 | | E(DIHE)=464.077 E(IMPR)=131.348 E(VDW )=953.069 E(ELEC)=-13401.147 | | E(HARM)=1562.759 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=23.934 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=806.535 E(kin)=269.396 temperature=20.959 | | Etotal =629.323 grad(E)=1.261 E(BOND)=135.830 E(ANGL)=86.202 | | E(DIHE)=6.684 E(IMPR)=5.474 E(VDW )=85.221 E(ELEC)=136.941 | | E(HARM)=399.683 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=4.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22.658 E(kin)=6437.340 temperature=500.838 | | Etotal =-6459.999 grad(E)=36.620 E(BOND)=2312.482 E(ANGL)=1435.566 | | E(DIHE)=470.861 E(IMPR)=136.666 E(VDW )=1016.632 E(ELEC)=-13422.546 | | E(HARM)=1561.683 E(CDIH)=0.203 E(NCS )=0.000 E(NOE )=28.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=60.248 E(kin)=6454.990 temperature=502.211 | | Etotal =-6394.742 grad(E)=37.024 E(BOND)=2304.515 E(ANGL)=1486.287 | | E(DIHE)=463.415 E(IMPR)=139.020 E(VDW )=961.604 E(ELEC)=-13367.015 | | E(HARM)=1589.358 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=24.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.995 E(kin)=71.180 temperature=5.538 | | Etotal =83.937 grad(E)=0.558 E(BOND)=78.016 E(ANGL)=37.749 | | E(DIHE)=2.657 E(IMPR)=5.745 E(VDW )=37.231 E(ELEC)=81.461 | | E(HARM)=15.457 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=3.916 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-190.061 E(kin)=6318.043 temperature=491.556 | | Etotal =-6508.104 grad(E)=36.665 E(BOND)=2275.767 E(ANGL)=1459.255 | | E(DIHE)=463.911 E(IMPR)=133.266 E(VDW )=955.203 E(ELEC)=-13392.614 | | E(HARM)=1569.409 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=24.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=713.803 E(kin)=248.895 temperature=19.364 | | Etotal =550.527 grad(E)=1.146 E(BOND)=125.038 E(ANGL)=78.568 | | E(DIHE)=5.946 E(IMPR)=6.462 E(VDW )=76.204 E(ELEC)=126.261 | | E(HARM)=346.413 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=4.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : 0.00459 -0.01066 -0.06835 ang. mom. [amu A/ps] : -31344.50840-370167.47181 171664.13594 kin. ener. [Kcal/mol] : 1.23854 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: 4312 atoms have been selected out of 4312 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4312 atoms have been selected out of 4312 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4312 SELRPN: 0 atoms have been selected out of 4312 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : -0.01269 0.02536 -0.08670 ang. mom. [amu A/ps] : 200000.89126-303540.42434 149072.15345 kin. ener. [Kcal/mol] : 2.14403 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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 9085 exclusions, 2702 interactions(1-4) and 6383 GB exclusions NBONDS: found 388145 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)=-728.418 E(kin)=6351.542 temperature=494.162 | | Etotal =-7079.960 grad(E)=36.228 E(BOND)=2312.482 E(ANGL)=1435.566 | | E(DIHE)=1412.583 E(IMPR)=136.666 E(VDW )=1016.632 E(ELEC)=-13422.546 | | E(HARM)=0.000 E(CDIH)=0.203 E(NCS )=0.000 E(NOE )=28.454 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 387939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-676.160 E(kin)=6515.823 temperature=506.944 | | Etotal =-7191.984 grad(E)=35.837 E(BOND)=2163.990 E(ANGL)=1558.387 | | E(DIHE)=1164.680 E(IMPR)=135.304 E(VDW )=718.232 E(ELEC)=-12989.968 | | E(HARM)=0.000 E(CDIH)=11.668 E(NCS )=0.000 E(NOE )=45.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-693.411 E(kin)=6422.224 temperature=499.661 | | Etotal =-7115.635 grad(E)=36.246 E(BOND)=2196.249 E(ANGL)=1549.881 | | E(DIHE)=1264.432 E(IMPR)=146.081 E(VDW )=932.619 E(ELEC)=-13238.655 | | E(HARM)=0.000 E(CDIH)=6.542 E(NCS )=0.000 E(NOE )=27.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.371 E(kin)=86.992 temperature=6.768 | | Etotal =94.160 grad(E)=0.529 E(BOND)=70.777 E(ANGL)=59.328 | | E(DIHE)=63.887 E(IMPR)=7.389 E(VDW )=92.484 E(ELEC)=127.477 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=6.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1095.808 E(kin)=6401.080 temperature=498.016 | | Etotal =-7496.888 grad(E)=35.887 E(BOND)=2135.610 E(ANGL)=1626.035 | | E(DIHE)=1096.631 E(IMPR)=145.479 E(VDW )=659.114 E(ELEC)=-13208.800 | | E(HARM)=0.000 E(CDIH)=6.835 E(NCS )=0.000 E(NOE )=42.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-929.628 E(kin)=6477.972 temperature=503.999 | | Etotal =-7407.600 grad(E)=35.906 E(BOND)=2146.743 E(ANGL)=1586.213 | | E(DIHE)=1120.540 E(IMPR)=141.069 E(VDW )=670.973 E(ELEC)=-13117.542 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=38.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.845 E(kin)=75.053 temperature=5.839 | | Etotal =133.040 grad(E)=0.486 E(BOND)=65.969 E(ANGL)=38.760 | | E(DIHE)=21.325 E(IMPR)=3.886 E(VDW )=20.648 E(ELEC)=72.791 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=4.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-811.519 E(kin)=6450.098 temperature=501.830 | | Etotal =-7261.617 grad(E)=36.076 E(BOND)=2171.496 E(ANGL)=1568.047 | | E(DIHE)=1192.486 E(IMPR)=143.575 E(VDW )=801.796 E(ELEC)=-13178.098 | | E(HARM)=0.000 E(CDIH)=6.339 E(NCS )=0.000 E(NOE )=32.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.146 E(kin)=85.891 temperature=6.682 | | Etotal =185.994 grad(E)=0.535 E(BOND)=72.755 E(ANGL)=53.302 | | E(DIHE)=86.281 E(IMPR)=6.413 E(VDW )=146.985 E(ELEC)=120.173 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=7.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 390684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1336.824 E(kin)=6403.011 temperature=498.167 | | Etotal =-7739.835 grad(E)=35.918 E(BOND)=2077.403 E(ANGL)=1661.424 | | E(DIHE)=1059.493 E(IMPR)=151.361 E(VDW )=660.254 E(ELEC)=-13396.233 | | E(HARM)=0.000 E(CDIH)=6.482 E(NCS )=0.000 E(NOE )=39.981 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1224.323 E(kin)=6457.596 temperature=502.413 | | Etotal =-7681.918 grad(E)=35.519 E(BOND)=2104.039 E(ANGL)=1576.605 | | E(DIHE)=1084.450 E(IMPR)=149.399 E(VDW )=647.932 E(ELEC)=-13290.333 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=40.517 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.036 E(kin)=61.925 temperature=4.818 | | Etotal =97.851 grad(E)=0.461 E(BOND)=52.794 E(ANGL)=33.020 | | E(DIHE)=16.971 E(IMPR)=4.169 E(VDW )=19.512 E(ELEC)=80.223 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=3.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-949.120 E(kin)=6452.597 temperature=502.025 | | Etotal =-7401.718 grad(E)=35.890 E(BOND)=2149.010 E(ANGL)=1570.900 | | E(DIHE)=1156.474 E(IMPR)=145.516 E(VDW )=750.508 E(ELEC)=-13215.510 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=35.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=236.978 E(kin)=78.797 temperature=6.131 | | Etotal =255.950 grad(E)=0.575 E(BOND)=73.954 E(ANGL)=47.684 | | E(DIHE)=87.480 E(IMPR)=6.384 E(VDW )=140.680 E(ELEC)=120.715 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=7.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1517.847 E(kin)=6421.702 temperature=499.621 | | Etotal =-7939.549 grad(E)=35.295 E(BOND)=2023.440 E(ANGL)=1594.047 | | E(DIHE)=1059.185 E(IMPR)=177.460 E(VDW )=806.619 E(ELEC)=-13646.327 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=41.028 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1427.092 E(kin)=6449.966 temperature=501.820 | | Etotal =-7877.058 grad(E)=35.219 E(BOND)=2081.674 E(ANGL)=1584.103 | | E(DIHE)=1069.951 E(IMPR)=162.122 E(VDW )=794.063 E(ELEC)=-13613.150 | | E(HARM)=0.000 E(CDIH)=7.150 E(NCS )=0.000 E(NOE )=37.030 | | 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)=82.743 E(kin)=72.362 temperature=5.630 | | Etotal =108.605 grad(E)=0.503 E(BOND)=59.563 E(ANGL)=35.011 | | E(DIHE)=9.234 E(IMPR)=7.203 E(VDW )=50.618 E(ELEC)=120.455 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=3.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1068.613 E(kin)=6451.939 temperature=501.973 | | Etotal =-7520.553 grad(E)=35.722 E(BOND)=2132.176 E(ANGL)=1574.200 | | E(DIHE)=1134.843 E(IMPR)=149.668 E(VDW )=761.397 E(ELEC)=-13314.920 | | E(HARM)=0.000 E(CDIH)=6.325 E(NCS )=0.000 E(NOE )=35.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=294.391 E(kin)=77.247 temperature=6.010 | | Etotal =307.322 grad(E)=0.629 E(BOND)=76.413 E(ANGL)=45.216 | | E(DIHE)=84.643 E(IMPR)=9.759 E(VDW )=125.855 E(ELEC)=210.246 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=6.979 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 401480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1677.735 E(kin)=6418.113 temperature=499.342 | | Etotal =-8095.848 grad(E)=34.680 E(BOND)=2014.456 E(ANGL)=1564.330 | | E(DIHE)=993.599 E(IMPR)=171.110 E(VDW )=805.368 E(ELEC)=-13698.552 | | E(HARM)=0.000 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=51.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1567.358 E(kin)=6444.181 temperature=501.370 | | Etotal =-8011.540 grad(E)=34.996 E(BOND)=2069.093 E(ANGL)=1556.983 | | E(DIHE)=1018.366 E(IMPR)=164.582 E(VDW )=808.723 E(ELEC)=-13671.797 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=37.971 | | 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)=62.134 E(kin)=47.858 temperature=3.723 | | Etotal =83.402 grad(E)=0.317 E(BOND)=45.029 E(ANGL)=25.216 | | E(DIHE)=20.560 E(IMPR)=4.508 E(VDW )=5.968 E(ELEC)=46.098 | | E(HARM)=0.000 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=7.397 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1168.362 E(kin)=6450.388 temperature=501.853 | | Etotal =-7618.750 grad(E)=35.577 E(BOND)=2119.559 E(ANGL)=1570.757 | | E(DIHE)=1111.548 E(IMPR)=152.651 E(VDW )=770.862 E(ELEC)=-13386.295 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=36.201 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=331.518 E(kin)=72.397 temperature=5.633 | | Etotal =339.881 grad(E)=0.649 E(BOND)=75.587 E(ANGL)=42.546 | | E(DIHE)=89.369 E(IMPR)=10.763 E(VDW )=114.180 E(ELEC)=236.993 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=7.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 406894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 409632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 412915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1780.793 E(kin)=6422.271 temperature=499.665 | | Etotal =-8203.064 grad(E)=34.546 E(BOND)=2032.417 E(ANGL)=1524.129 | | E(DIHE)=1008.626 E(IMPR)=183.012 E(VDW )=718.100 E(ELEC)=-13714.491 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=42.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1705.378 E(kin)=6439.613 temperature=501.014 | | Etotal =-8144.991 grad(E)=34.856 E(BOND)=2052.387 E(ANGL)=1555.482 | | E(DIHE)=1003.210 E(IMPR)=170.930 E(VDW )=802.533 E(ELEC)=-13774.958 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=40.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.429 E(kin)=49.151 temperature=3.824 | | Etotal =74.618 grad(E)=0.358 E(BOND)=41.446 E(ANGL)=30.323 | | E(DIHE)=8.397 E(IMPR)=7.556 E(VDW )=25.734 E(ELEC)=64.842 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=11.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1257.865 E(kin)=6448.592 temperature=501.713 | | Etotal =-7706.457 grad(E)=35.457 E(BOND)=2108.364 E(ANGL)=1568.211 | | E(DIHE)=1093.492 E(IMPR)=155.697 E(VDW )=776.141 E(ELEC)=-13451.072 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=36.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=363.503 E(kin)=69.185 temperature=5.383 | | Etotal =368.316 grad(E)=0.667 E(BOND)=75.327 E(ANGL)=41.160 | | E(DIHE)=91.091 E(IMPR)=12.347 E(VDW )=105.422 E(ELEC)=261.698 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=8.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 414328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 415681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1860.783 E(kin)=6459.326 temperature=502.548 | | Etotal =-8320.109 grad(E)=34.359 E(BOND)=2000.970 E(ANGL)=1540.181 | | E(DIHE)=995.627 E(IMPR)=175.376 E(VDW )=826.142 E(ELEC)=-13892.755 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=28.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1806.831 E(kin)=6436.411 temperature=500.765 | | Etotal =-8243.243 grad(E)=34.843 E(BOND)=2049.020 E(ANGL)=1549.138 | | E(DIHE)=995.598 E(IMPR)=169.549 E(VDW )=788.535 E(ELEC)=-13837.299 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=37.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.792 E(kin)=46.331 temperature=3.605 | | Etotal =60.175 grad(E)=0.278 E(BOND)=42.957 E(ANGL)=23.708 | | E(DIHE)=8.935 E(IMPR)=9.344 E(VDW )=55.510 E(ELEC)=96.510 | | E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=9.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1336.289 E(kin)=6446.852 temperature=501.578 | | Etotal =-7783.141 grad(E)=35.369 E(BOND)=2099.886 E(ANGL)=1565.486 | | E(DIHE)=1079.507 E(IMPR)=157.676 E(VDW )=777.911 E(ELEC)=-13506.248 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=37.003 | | 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 350 steps ----------------------- | E(kin)+E(total)=387.796 E(kin)=66.540 temperature=5.177 | | Etotal =389.970 grad(E)=0.662 E(BOND)=74.555 E(ANGL)=39.711 | | E(DIHE)=91.088 E(IMPR)=12.909 E(VDW )=99.926 E(ELEC)=279.819 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=8.378 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 419178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 420470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 421723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1889.364 E(kin)=6457.254 temperature=502.387 | | Etotal =-8346.618 grad(E)=34.823 E(BOND)=2005.425 E(ANGL)=1461.429 | | E(DIHE)=993.121 E(IMPR)=163.156 E(VDW )=705.843 E(ELEC)=-13720.631 | | E(HARM)=0.000 E(CDIH)=11.459 E(NCS )=0.000 E(NOE )=33.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1850.551 E(kin)=6431.705 temperature=500.399 | | Etotal =-8282.256 grad(E)=34.857 E(BOND)=2044.999 E(ANGL)=1532.473 | | E(DIHE)=988.941 E(IMPR)=158.126 E(VDW )=794.452 E(ELEC)=-13846.933 | | E(HARM)=0.000 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=40.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.847 E(kin)=52.070 temperature=4.051 | | Etotal =59.607 grad(E)=0.423 E(BOND)=49.355 E(ANGL)=32.858 | | E(DIHE)=13.878 E(IMPR)=6.138 E(VDW )=56.673 E(ELEC)=52.226 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=4.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1400.572 E(kin)=6444.959 temperature=501.430 | | Etotal =-7845.530 grad(E)=35.305 E(BOND)=2093.025 E(ANGL)=1561.360 | | E(DIHE)=1068.186 E(IMPR)=157.732 E(VDW )=779.979 E(ELEC)=-13548.833 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=37.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=400.754 E(kin)=65.101 temperature=5.065 | | Etotal =400.947 grad(E)=0.659 E(BOND)=74.146 E(ANGL)=40.423 | | E(DIHE)=90.450 E(IMPR)=12.270 E(VDW )=95.752 E(ELEC)=285.564 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=8.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 425800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 426986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 428028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 430528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1983.476 E(kin)=6397.781 temperature=497.760 | | Etotal =-8381.257 grad(E)=34.987 E(BOND)=2035.115 E(ANGL)=1495.329 | | E(DIHE)=1008.298 E(IMPR)=148.067 E(VDW )=721.033 E(ELEC)=-13818.572 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=24.157 | | 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)=-1949.441 E(kin)=6437.224 temperature=500.828 | | Etotal =-8386.666 grad(E)=34.764 E(BOND)=2034.823 E(ANGL)=1495.723 | | E(DIHE)=993.664 E(IMPR)=159.757 E(VDW )=721.572 E(ELEC)=-13833.418 | | E(HARM)=0.000 E(CDIH)=5.807 E(NCS )=0.000 E(NOE )=35.405 | | 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)=45.578 E(kin)=37.320 temperature=2.904 | | Etotal =55.592 grad(E)=0.296 E(BOND)=40.208 E(ANGL)=25.266 | | E(DIHE)=12.255 E(IMPR)=5.997 E(VDW )=14.380 E(ELEC)=53.019 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=5.852 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1461.557 E(kin)=6444.099 temperature=501.363 | | Etotal =-7905.656 grad(E)=35.245 E(BOND)=2086.558 E(ANGL)=1554.067 | | E(DIHE)=1059.906 E(IMPR)=157.957 E(VDW )=773.489 E(ELEC)=-13580.454 | | E(HARM)=0.000 E(CDIH)=5.558 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=415.624 E(kin)=62.673 temperature=4.876 | | Etotal =414.923 grad(E)=0.652 E(BOND)=73.491 E(ANGL)=44.146 | | E(DIHE)=88.529 E(IMPR)=11.757 E(VDW )=92.248 E(ELEC)=284.249 | | E(HARM)=0.000 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=7.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 431728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 432581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 435107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2005.604 E(kin)=6415.033 temperature=499.102 | | Etotal =-8420.638 grad(E)=34.577 E(BOND)=2000.152 E(ANGL)=1510.392 | | E(DIHE)=1027.337 E(IMPR)=146.053 E(VDW )=724.129 E(ELEC)=-13858.070 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=26.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1989.527 E(kin)=6429.595 temperature=500.235 | | Etotal =-8419.122 grad(E)=34.705 E(BOND)=2011.072 E(ANGL)=1487.719 | | E(DIHE)=1013.972 E(IMPR)=147.589 E(VDW )=719.087 E(ELEC)=-13836.655 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=32.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.475 E(kin)=29.441 temperature=2.291 | | Etotal =31.001 grad(E)=0.221 E(BOND)=35.902 E(ANGL)=24.426 | | E(DIHE)=10.897 E(IMPR)=3.142 E(VDW )=15.154 E(ELEC)=28.635 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=6.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1514.354 E(kin)=6442.649 temperature=501.251 | | Etotal =-7957.003 grad(E)=35.191 E(BOND)=2079.010 E(ANGL)=1547.432 | | E(DIHE)=1055.312 E(IMPR)=156.920 E(VDW )=768.049 E(ELEC)=-13606.074 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=36.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=424.938 E(kin)=60.338 temperature=4.694 | | Etotal =422.811 grad(E)=0.643 E(BOND)=74.179 E(ANGL)=47.009 | | E(DIHE)=85.178 E(IMPR)=11.622 E(VDW )=89.151 E(ELEC)=280.548 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=7.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 436055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 438020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 438942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2044.924 E(kin)=6511.198 temperature=506.584 | | Etotal =-8556.122 grad(E)=34.053 E(BOND)=1987.220 E(ANGL)=1438.567 | | E(DIHE)=1014.646 E(IMPR)=140.262 E(VDW )=670.389 E(ELEC)=-13842.805 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=30.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2048.520 E(kin)=6432.428 temperature=500.455 | | Etotal =-8480.948 grad(E)=34.597 E(BOND)=2009.597 E(ANGL)=1508.933 | | E(DIHE)=1011.159 E(IMPR)=142.896 E(VDW )=697.206 E(ELEC)=-13893.122 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=38.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.603 E(kin)=35.415 temperature=2.755 | | Etotal =41.357 grad(E)=0.265 E(BOND)=29.795 E(ANGL)=30.305 | | E(DIHE)=4.750 E(IMPR)=6.111 E(VDW )=20.061 E(ELEC)=32.360 | | E(HARM)=0.000 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=7.074 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1562.915 E(kin)=6441.720 temperature=501.178 | | Etotal =-8004.634 grad(E)=35.137 E(BOND)=2072.700 E(ANGL)=1543.932 | | E(DIHE)=1051.298 E(IMPR)=155.645 E(VDW )=761.609 E(ELEC)=-13632.169 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=36.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=433.373 E(kin)=58.586 temperature=4.558 | | Etotal =430.535 grad(E)=0.641 E(BOND)=74.036 E(ANGL)=47.063 | | E(DIHE)=82.213 E(IMPR)=11.934 E(VDW )=87.617 E(ELEC)=280.101 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=7.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 441029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2014.034 E(kin)=6470.221 temperature=503.396 | | Etotal =-8484.255 grad(E)=34.722 E(BOND)=2100.369 E(ANGL)=1493.874 | | E(DIHE)=998.368 E(IMPR)=160.359 E(VDW )=590.912 E(ELEC)=-13871.586 | | E(HARM)=0.000 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=40.369 | | 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)=-2006.068 E(kin)=6423.217 temperature=499.739 | | Etotal =-8429.286 grad(E)=34.635 E(BOND)=2014.561 E(ANGL)=1511.112 | | E(DIHE)=1021.255 E(IMPR)=161.712 E(VDW )=679.426 E(ELEC)=-13853.901 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=31.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.419 E(kin)=46.753 temperature=3.637 | | Etotal =50.490 grad(E)=0.254 E(BOND)=31.064 E(ANGL)=42.255 | | E(DIHE)=8.812 E(IMPR)=8.320 E(VDW )=33.034 E(ELEC)=48.220 | | E(HARM)=0.000 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=9.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1599.844 E(kin)=6440.178 temperature=501.058 | | Etotal =-8040.022 grad(E)=35.095 E(BOND)=2067.855 E(ANGL)=1541.197 | | E(DIHE)=1048.795 E(IMPR)=156.151 E(VDW )=754.760 E(ELEC)=-13650.647 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=36.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=432.725 E(kin)=57.919 temperature=4.506 | | Etotal =428.837 grad(E)=0.634 E(BOND)=73.233 E(ANGL)=47.554 | | E(DIHE)=79.190 E(IMPR)=11.796 E(VDW )=87.430 E(ELEC)=275.442 | | E(HARM)=0.000 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=8.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 444742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2012.218 E(kin)=6489.278 temperature=504.878 | | Etotal =-8501.496 grad(E)=34.711 E(BOND)=2015.066 E(ANGL)=1524.795 | | E(DIHE)=1001.574 E(IMPR)=152.687 E(VDW )=694.252 E(ELEC)=-13933.447 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=37.369 | | 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)=-2029.164 E(kin)=6427.181 temperature=500.047 | | Etotal =-8456.345 grad(E)=34.637 E(BOND)=2012.882 E(ANGL)=1518.546 | | E(DIHE)=996.948 E(IMPR)=160.847 E(VDW )=685.151 E(ELEC)=-13871.151 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=35.995 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.992 E(kin)=43.542 temperature=3.388 | | Etotal =45.467 grad(E)=0.339 E(BOND)=36.112 E(ANGL)=32.150 | | E(DIHE)=6.651 E(IMPR)=6.949 E(VDW )=36.949 E(ELEC)=36.467 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=4.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1632.869 E(kin)=6439.178 temperature=500.980 | | Etotal =-8072.047 grad(E)=35.060 E(BOND)=2063.626 E(ANGL)=1539.455 | | E(DIHE)=1044.807 E(IMPR)=156.512 E(VDW )=749.406 E(ELEC)=-13667.609 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=36.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=431.230 E(kin)=57.048 temperature=4.438 | | Etotal =426.874 grad(E)=0.628 E(BOND)=72.563 E(ANGL)=46.940 | | E(DIHE)=77.350 E(IMPR)=11.564 E(VDW )=86.631 E(ELEC)=271.269 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=7.860 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 449683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2147.611 E(kin)=6404.596 temperature=498.290 | | Etotal =-8552.208 grad(E)=34.464 E(BOND)=2016.568 E(ANGL)=1516.104 | | E(DIHE)=984.085 E(IMPR)=140.159 E(VDW )=594.386 E(ELEC)=-13857.824 | | E(HARM)=0.000 E(CDIH)=6.536 E(NCS )=0.000 E(NOE )=47.779 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2084.520 E(kin)=6440.627 temperature=501.093 | | Etotal =-8525.146 grad(E)=34.572 E(BOND)=2004.860 E(ANGL)=1513.882 | | E(DIHE)=991.157 E(IMPR)=154.015 E(VDW )=593.522 E(ELEC)=-13830.181 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=43.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.860 E(kin)=38.278 temperature=2.978 | | Etotal =44.466 grad(E)=0.285 E(BOND)=43.005 E(ANGL)=32.824 | | E(DIHE)=3.396 E(IMPR)=7.430 E(VDW )=37.057 E(ELEC)=40.330 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=5.604 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1665.129 E(kin)=6439.281 temperature=500.989 | | Etotal =-8104.411 grad(E)=35.025 E(BOND)=2059.428 E(ANGL)=1537.628 | | E(DIHE)=1040.974 E(IMPR)=156.334 E(VDW )=738.271 E(ELEC)=-13679.221 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=36.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=431.576 E(kin)=55.918 temperature=4.350 | | Etotal =427.742 grad(E)=0.623 E(BOND)=72.460 E(ANGL)=46.544 | | E(DIHE)=75.811 E(IMPR)=11.337 E(VDW )=93.160 E(ELEC)=264.953 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=7.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2167.318 E(kin)=6413.629 temperature=498.993 | | Etotal =-8580.948 grad(E)=34.673 E(BOND)=2038.807 E(ANGL)=1538.247 | | E(DIHE)=1001.593 E(IMPR)=146.618 E(VDW )=654.258 E(ELEC)=-13992.308 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=27.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2112.748 E(kin)=6430.232 temperature=500.284 | | Etotal =-8542.980 grad(E)=34.569 E(BOND)=2002.413 E(ANGL)=1536.647 | | E(DIHE)=996.808 E(IMPR)=147.191 E(VDW )=635.899 E(ELEC)=-13903.123 | | E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=36.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.932 E(kin)=40.747 temperature=3.170 | | Etotal =53.987 grad(E)=0.186 E(BOND)=36.836 E(ANGL)=26.640 | | E(DIHE)=8.620 E(IMPR)=8.166 E(VDW )=37.611 E(ELEC)=42.162 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=6.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1694.971 E(kin)=6438.678 temperature=500.942 | | Etotal =-8133.649 grad(E)=34.995 E(BOND)=2055.627 E(ANGL)=1537.563 | | E(DIHE)=1038.030 E(IMPR)=155.724 E(VDW )=731.446 E(ELEC)=-13694.148 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=36.909 | | 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 750 steps ----------------------- | E(kin)+E(total)=431.733 E(kin)=55.083 temperature=4.286 | | Etotal =427.701 grad(E)=0.614 E(BOND)=72.064 E(ANGL)=45.489 | | E(DIHE)=74.098 E(IMPR)=11.384 E(VDW )=94.056 E(ELEC)=262.217 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=7.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2177.719 E(kin)=6345.815 temperature=493.717 | | Etotal =-8523.534 grad(E)=34.473 E(BOND)=2072.305 E(ANGL)=1528.051 | | E(DIHE)=981.385 E(IMPR)=147.826 E(VDW )=646.606 E(ELEC)=-13949.133 | | E(HARM)=0.000 E(CDIH)=7.931 E(NCS )=0.000 E(NOE )=41.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2186.754 E(kin)=6425.027 temperature=499.879 | | Etotal =-8611.781 grad(E)=34.432 E(BOND)=1994.736 E(ANGL)=1521.537 | | E(DIHE)=995.663 E(IMPR)=147.936 E(VDW )=643.299 E(ELEC)=-13959.554 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=39.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.875 E(kin)=35.409 temperature=2.755 | | Etotal =38.945 grad(E)=0.208 E(BOND)=40.294 E(ANGL)=27.785 | | E(DIHE)=10.567 E(IMPR)=4.327 E(VDW )=19.597 E(ELEC)=25.303 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=7.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1725.707 E(kin)=6437.825 temperature=500.875 | | Etotal =-8163.532 grad(E)=34.960 E(BOND)=2051.822 E(ANGL)=1536.561 | | E(DIHE)=1035.382 E(IMPR)=155.238 E(VDW )=725.937 E(ELEC)=-13710.736 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=37.091 | | 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 800 steps ----------------------- | E(kin)+E(total)=434.669 E(kin)=54.164 temperature=4.214 | | Etotal =430.099 grad(E)=0.613 E(BOND)=72.023 E(ANGL)=44.758 | | E(DIHE)=72.523 E(IMPR)=11.235 E(VDW )=93.664 E(ELEC)=261.969 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=7.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2156.736 E(kin)=6442.891 temperature=501.269 | | Etotal =-8599.627 grad(E)=34.459 E(BOND)=1988.579 E(ANGL)=1520.100 | | E(DIHE)=953.861 E(IMPR)=170.994 E(VDW )=745.459 E(ELEC)=-14013.680 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=30.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2109.092 E(kin)=6427.171 temperature=500.046 | | Etotal =-8536.263 grad(E)=34.551 E(BOND)=2006.832 E(ANGL)=1557.164 | | E(DIHE)=986.257 E(IMPR)=157.392 E(VDW )=692.558 E(ELEC)=-13977.919 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=37.105 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.798 E(kin)=48.455 temperature=3.770 | | Etotal =58.193 grad(E)=0.200 E(BOND)=35.272 E(ANGL)=31.724 | | E(DIHE)=18.259 E(IMPR)=5.350 E(VDW )=29.602 E(ELEC)=46.145 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=7.570 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1748.259 E(kin)=6437.198 temperature=500.826 | | Etotal =-8185.457 grad(E)=34.935 E(BOND)=2049.175 E(ANGL)=1537.773 | | E(DIHE)=1032.492 E(IMPR)=155.364 E(VDW )=723.974 E(ELEC)=-13726.452 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=37.092 | | 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 850 steps ----------------------- | E(kin)+E(total)=431.334 E(kin)=53.903 temperature=4.194 | | Etotal =426.608 grad(E)=0.604 E(BOND)=71.186 E(ANGL)=44.363 | | E(DIHE)=71.438 E(IMPR)=10.988 E(VDW )=91.488 E(ELEC)=262.046 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=7.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2205.352 E(kin)=6404.296 temperature=498.267 | | Etotal =-8609.648 grad(E)=34.583 E(BOND)=2036.372 E(ANGL)=1531.118 | | E(DIHE)=961.966 E(IMPR)=156.396 E(VDW )=660.583 E(ELEC)=-13992.883 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=31.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2226.962 E(kin)=6432.029 temperature=500.424 | | Etotal =-8658.991 grad(E)=34.402 E(BOND)=1987.625 E(ANGL)=1531.187 | | E(DIHE)=968.949 E(IMPR)=157.080 E(VDW )=681.129 E(ELEC)=-14024.928 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=34.788 | | 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)=34.730 E(kin)=36.663 temperature=2.852 | | Etotal =43.015 grad(E)=0.245 E(BOND)=28.352 E(ANGL)=26.496 | | E(DIHE)=8.686 E(IMPR)=6.102 E(VDW )=22.561 E(ELEC)=43.448 | | E(HARM)=0.000 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=4.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1774.854 E(kin)=6436.911 temperature=500.804 | | Etotal =-8211.765 grad(E)=34.906 E(BOND)=2045.756 E(ANGL)=1537.407 | | E(DIHE)=1028.962 E(IMPR)=155.460 E(VDW )=721.593 E(ELEC)=-13743.034 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=36.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=433.364 E(kin)=53.106 temperature=4.132 | | Etotal =428.663 grad(E)=0.602 E(BOND)=70.918 E(ANGL)=43.590 | | E(DIHE)=70.964 E(IMPR)=10.782 E(VDW )=89.608 E(ELEC)=263.880 | | E(HARM)=0.000 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=7.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2057.190 E(kin)=6437.071 temperature=500.817 | | Etotal =-8494.261 grad(E)=34.697 E(BOND)=1975.514 E(ANGL)=1585.348 | | E(DIHE)=946.625 E(IMPR)=144.027 E(VDW )=638.190 E(ELEC)=-13822.307 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=33.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2161.401 E(kin)=6409.900 temperature=498.703 | | Etotal =-8571.300 grad(E)=34.386 E(BOND)=1983.946 E(ANGL)=1538.821 | | E(DIHE)=949.291 E(IMPR)=153.888 E(VDW )=648.476 E(ELEC)=-13881.970 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=32.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.252 E(kin)=39.030 temperature=3.037 | | Etotal =66.900 grad(E)=0.371 E(BOND)=39.288 E(ANGL)=31.465 | | E(DIHE)=9.919 E(IMPR)=8.547 E(VDW )=24.760 E(ELEC)=47.501 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=5.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1795.198 E(kin)=6435.489 temperature=500.694 | | Etotal =-8230.688 grad(E)=34.878 E(BOND)=2042.503 E(ANGL)=1537.482 | | E(DIHE)=1024.769 E(IMPR)=155.377 E(VDW )=717.745 E(ELEC)=-13750.347 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=36.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=430.677 E(kin)=52.805 temperature=4.108 | | Etotal =425.161 grad(E)=0.604 E(BOND)=70.968 E(ANGL)=43.038 | | E(DIHE)=71.362 E(IMPR)=10.682 E(VDW )=88.915 E(ELEC)=258.938 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=7.628 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2182.173 E(kin)=6348.153 temperature=493.899 | | Etotal =-8530.327 grad(E)=34.937 E(BOND)=2021.084 E(ANGL)=1551.563 | | E(DIHE)=963.203 E(IMPR)=152.273 E(VDW )=638.986 E(ELEC)=-13907.292 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=46.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2138.743 E(kin)=6440.388 temperature=501.075 | | Etotal =-8579.130 grad(E)=34.448 E(BOND)=1992.084 E(ANGL)=1513.438 | | E(DIHE)=950.767 E(IMPR)=140.978 E(VDW )=606.939 E(ELEC)=-13826.285 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=39.327 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.447 E(kin)=48.338 temperature=3.761 | | Etotal =78.174 grad(E)=0.373 E(BOND)=30.506 E(ANGL)=34.484 | | E(DIHE)=9.048 E(IMPR)=4.576 E(VDW )=32.681 E(ELEC)=71.648 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=5.029 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1812.376 E(kin)=6435.734 temperature=500.713 | | Etotal =-8248.110 grad(E)=34.857 E(BOND)=2039.982 E(ANGL)=1536.279 | | E(DIHE)=1021.069 E(IMPR)=154.657 E(VDW )=712.205 E(ELEC)=-13754.144 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=36.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=426.664 E(kin)=52.601 temperature=4.092 | | Etotal =421.659 grad(E)=0.602 E(BOND)=70.369 E(ANGL)=42.972 | | E(DIHE)=71.429 E(IMPR)=10.922 E(VDW )=90.262 E(ELEC)=253.431 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=7.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2118.326 E(kin)=6465.739 temperature=503.047 | | Etotal =-8584.064 grad(E)=34.369 E(BOND)=1966.820 E(ANGL)=1554.608 | | E(DIHE)=951.014 E(IMPR)=157.538 E(VDW )=589.907 E(ELEC)=-13839.419 | | E(HARM)=0.000 E(CDIH)=6.659 E(NCS )=0.000 E(NOE )=28.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2155.493 E(kin)=6419.869 temperature=499.478 | | Etotal =-8575.362 grad(E)=34.485 E(BOND)=1996.911 E(ANGL)=1537.351 | | E(DIHE)=962.086 E(IMPR)=154.331 E(VDW )=576.559 E(ELEC)=-13841.282 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=34.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.742 E(kin)=44.016 temperature=3.425 | | Etotal =54.829 grad(E)=0.390 E(BOND)=37.598 E(ANGL)=34.949 | | E(DIHE)=6.686 E(IMPR)=2.047 E(VDW )=25.428 E(ELEC)=38.731 | | E(HARM)=0.000 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=6.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1828.715 E(kin)=6434.979 temperature=500.654 | | Etotal =-8263.693 grad(E)=34.839 E(BOND)=2037.931 E(ANGL)=1536.330 | | E(DIHE)=1018.260 E(IMPR)=154.641 E(VDW )=705.745 E(ELEC)=-13758.293 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=36.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=422.804 E(kin)=52.334 temperature=4.072 | | Etotal =417.528 grad(E)=0.598 E(BOND)=69.767 E(ANGL)=42.624 | | E(DIHE)=70.845 E(IMPR)=10.669 E(VDW )=92.868 E(ELEC)=248.162 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=7.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2187.373 E(kin)=6460.731 temperature=502.657 | | Etotal =-8648.104 grad(E)=34.392 E(BOND)=1976.943 E(ANGL)=1480.181 | | E(DIHE)=955.793 E(IMPR)=157.333 E(VDW )=601.960 E(ELEC)=-13863.985 | | E(HARM)=0.000 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=41.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2100.619 E(kin)=6435.034 temperature=500.658 | | Etotal =-8535.653 grad(E)=34.696 E(BOND)=2014.569 E(ANGL)=1523.374 | | E(DIHE)=961.841 E(IMPR)=155.468 E(VDW )=609.973 E(ELEC)=-13836.928 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=30.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.291 E(kin)=56.763 temperature=4.416 | | Etotal =81.801 grad(E)=0.305 E(BOND)=32.401 E(ANGL)=38.170 | | E(DIHE)=6.939 E(IMPR)=4.773 E(VDW )=22.847 E(ELEC)=56.896 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=6.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1841.074 E(kin)=6434.981 temperature=500.654 | | Etotal =-8276.055 grad(E)=34.833 E(BOND)=2036.869 E(ANGL)=1535.741 | | E(DIHE)=1015.696 E(IMPR)=154.679 E(VDW )=701.392 E(ELEC)=-13761.867 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=36.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=417.127 E(kin)=52.543 temperature=4.088 | | Etotal =412.212 grad(E)=0.589 E(BOND)=68.685 E(ANGL)=42.518 | | E(DIHE)=70.223 E(IMPR)=10.474 E(VDW )=93.028 E(ELEC)=243.312 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=7.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2206.491 E(kin)=6460.591 temperature=502.646 | | Etotal =-8667.082 grad(E)=34.164 E(BOND)=1974.186 E(ANGL)=1482.244 | | E(DIHE)=974.655 E(IMPR)=148.140 E(VDW )=596.940 E(ELEC)=-13890.600 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=44.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2159.530 E(kin)=6429.079 temperature=500.195 | | Etotal =-8588.610 grad(E)=34.544 E(BOND)=2006.457 E(ANGL)=1514.543 | | E(DIHE)=964.463 E(IMPR)=151.640 E(VDW )=583.941 E(ELEC)=-13855.734 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=41.557 | | 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)=26.995 E(kin)=37.330 temperature=2.904 | | Etotal =46.846 grad(E)=0.320 E(BOND)=23.465 E(ANGL)=23.044 | | E(DIHE)=7.851 E(IMPR)=3.539 E(VDW )=41.029 E(ELEC)=34.284 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=5.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1854.920 E(kin)=6434.725 temperature=500.634 | | Etotal =-8289.644 grad(E)=34.820 E(BOND)=2035.547 E(ANGL)=1534.820 | | E(DIHE)=1013.468 E(IMPR)=154.547 E(VDW )=696.286 E(ELEC)=-13765.949 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=36.718 | | 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 1150 steps ----------------------- | E(kin)+E(total)=413.133 E(kin)=51.988 temperature=4.045 | | Etotal =408.276 grad(E)=0.583 E(BOND)=67.638 E(ANGL)=42.083 | | E(DIHE)=69.489 E(IMPR)=10.289 E(VDW )=94.471 E(ELEC)=238.839 | | E(HARM)=0.000 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=7.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2212.513 E(kin)=6519.073 temperature=507.196 | | Etotal =-8731.586 grad(E)=33.987 E(BOND)=1956.138 E(ANGL)=1488.898 | | E(DIHE)=969.417 E(IMPR)=140.725 E(VDW )=651.633 E(ELEC)=-13978.929 | | E(HARM)=0.000 E(CDIH)=8.784 E(NCS )=0.000 E(NOE )=31.748 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2185.011 E(kin)=6428.741 temperature=500.168 | | Etotal =-8613.751 grad(E)=34.483 E(BOND)=1997.205 E(ANGL)=1517.628 | | E(DIHE)=974.629 E(IMPR)=145.033 E(VDW )=651.189 E(ELEC)=-13944.410 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=40.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.496 E(kin)=43.525 temperature=3.386 | | Etotal =49.431 grad(E)=0.321 E(BOND)=25.276 E(ANGL)=41.049 | | E(DIHE)=4.495 E(IMPR)=4.383 E(VDW )=48.960 E(ELEC)=33.005 | | E(HARM)=0.000 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=7.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1868.674 E(kin)=6434.475 temperature=500.615 | | Etotal =-8303.149 grad(E)=34.806 E(BOND)=2033.949 E(ANGL)=1534.103 | | E(DIHE)=1011.850 E(IMPR)=154.150 E(VDW )=694.407 E(ELEC)=-13773.384 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=36.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=409.811 E(kin)=51.677 temperature=4.021 | | Etotal =405.019 grad(E)=0.578 E(BOND)=66.855 E(ANGL)=42.180 | | E(DIHE)=68.473 E(IMPR)=10.290 E(VDW )=93.456 E(ELEC)=236.610 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=7.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2214.492 E(kin)=6462.477 temperature=502.793 | | Etotal =-8676.969 grad(E)=33.723 E(BOND)=1984.993 E(ANGL)=1475.733 | | E(DIHE)=969.368 E(IMPR)=144.802 E(VDW )=499.206 E(ELEC)=-13796.678 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=42.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2223.295 E(kin)=6424.532 temperature=499.841 | | Etotal =-8647.826 grad(E)=34.457 E(BOND)=1990.440 E(ANGL)=1495.644 | | E(DIHE)=972.172 E(IMPR)=142.664 E(VDW )=553.265 E(ELEC)=-13841.819 | | E(HARM)=0.000 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=34.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.520 E(kin)=47.813 temperature=3.720 | | Etotal =56.548 grad(E)=0.528 E(BOND)=31.027 E(ANGL)=35.945 | | E(DIHE)=6.888 E(IMPR)=4.251 E(VDW )=46.178 E(ELEC)=68.201 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=5.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1882.858 E(kin)=6434.078 temperature=500.584 | | Etotal =-8316.936 grad(E)=34.792 E(BOND)=2032.209 E(ANGL)=1532.565 | | E(DIHE)=1010.263 E(IMPR)=153.691 E(VDW )=688.761 E(ELEC)=-13776.122 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=36.807 | | 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 1250 steps ----------------------- | E(kin)+E(total)=407.535 E(kin)=51.565 temperature=4.012 | | Etotal =402.701 grad(E)=0.580 E(BOND)=66.348 E(ANGL)=42.620 | | E(DIHE)=67.553 E(IMPR)=10.365 E(VDW )=96.098 E(ELEC)=232.618 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=7.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2192.795 E(kin)=6487.316 temperature=504.726 | | Etotal =-8680.111 grad(E)=34.171 E(BOND)=1950.031 E(ANGL)=1539.450 | | E(DIHE)=964.777 E(IMPR)=147.583 E(VDW )=542.131 E(ELEC)=-13861.426 | | E(HARM)=0.000 E(CDIH)=6.177 E(NCS )=0.000 E(NOE )=31.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2186.538 E(kin)=6426.001 temperature=499.955 | | Etotal =-8612.538 grad(E)=34.532 E(BOND)=1998.188 E(ANGL)=1493.517 | | E(DIHE)=969.591 E(IMPR)=140.329 E(VDW )=566.915 E(ELEC)=-13820.605 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=35.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.949 E(kin)=52.808 temperature=4.109 | | Etotal =59.077 grad(E)=0.546 E(BOND)=27.875 E(ANGL)=42.564 | | E(DIHE)=3.527 E(IMPR)=6.215 E(VDW )=22.190 E(ELEC)=36.766 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=3.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1894.538 E(kin)=6433.767 temperature=500.559 | | Etotal =-8328.305 grad(E)=34.782 E(BOND)=2030.900 E(ANGL)=1531.063 | | E(DIHE)=1008.698 E(IMPR)=153.177 E(VDW )=684.075 E(ELEC)=-13777.833 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=36.739 | | 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 1300 steps ----------------------- | E(kin)+E(total)=403.895 E(kin)=51.637 temperature=4.017 | | Etotal =399.120 grad(E)=0.581 E(BOND)=65.616 E(ANGL)=43.275 | | E(DIHE)=66.705 E(IMPR)=10.554 E(VDW )=97.199 E(ELEC)=228.375 | | E(HARM)=0.000 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=7.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2263.247 E(kin)=6436.804 temperature=500.796 | | Etotal =-8700.051 grad(E)=34.339 E(BOND)=1940.579 E(ANGL)=1507.338 | | E(DIHE)=956.157 E(IMPR)=149.036 E(VDW )=577.440 E(ELEC)=-13862.324 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=28.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2252.478 E(kin)=6434.558 temperature=500.621 | | Etotal =-8687.036 grad(E)=34.447 E(BOND)=1984.485 E(ANGL)=1502.284 | | E(DIHE)=959.375 E(IMPR)=146.235 E(VDW )=573.394 E(ELEC)=-13900.767 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=43.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.727 E(kin)=46.013 temperature=3.580 | | Etotal =47.191 grad(E)=0.421 E(BOND)=25.314 E(ANGL)=42.729 | | E(DIHE)=6.696 E(IMPR)=3.775 E(VDW )=25.453 E(ELEC)=23.983 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=8.610 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1907.795 E(kin)=6433.796 temperature=500.562 | | Etotal =-8341.592 grad(E)=34.770 E(BOND)=2029.181 E(ANGL)=1529.997 | | E(DIHE)=1006.872 E(IMPR)=152.920 E(VDW )=679.975 E(ELEC)=-13782.386 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=36.988 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=402.094 E(kin)=51.440 temperature=4.002 | | Etotal =397.579 grad(E)=0.580 E(BOND)=65.165 E(ANGL)=43.595 | | E(DIHE)=66.130 E(IMPR)=10.465 E(VDW )=97.769 E(ELEC)=225.352 | | E(HARM)=0.000 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=7.564 | | 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 470256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2295.305 E(kin)=6426.822 temperature=500.019 | | Etotal =-8722.127 grad(E)=34.567 E(BOND)=1918.644 E(ANGL)=1529.700 | | E(DIHE)=968.187 E(IMPR)=132.995 E(VDW )=572.268 E(ELEC)=-13874.821 | | E(HARM)=0.000 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=30.115 | | 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)=-2285.770 E(kin)=6431.307 temperature=500.368 | | Etotal =-8717.077 grad(E)=34.430 E(BOND)=1978.596 E(ANGL)=1496.072 | | E(DIHE)=969.124 E(IMPR)=143.498 E(VDW )=549.338 E(ELEC)=-13888.911 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=31.695 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.732 E(kin)=36.923 temperature=2.873 | | Etotal =40.687 grad(E)=0.332 E(BOND)=31.966 E(ANGL)=30.522 | | E(DIHE)=12.134 E(IMPR)=4.078 E(VDW )=28.365 E(ELEC)=38.751 | | E(HARM)=0.000 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=4.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1921.294 E(kin)=6433.707 temperature=500.555 | | Etotal =-8355.002 grad(E)=34.758 E(BOND)=2027.374 E(ANGL)=1528.786 | | E(DIHE)=1005.524 E(IMPR)=152.583 E(VDW )=675.310 E(ELEC)=-13786.190 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=36.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=401.048 E(kin)=50.994 temperature=3.967 | | Etotal =396.659 grad(E)=0.576 E(BOND)=64.958 E(ANGL)=43.652 | | E(DIHE)=65.355 E(IMPR)=10.452 E(VDW )=99.165 E(ELEC)=222.293 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=7.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2266.203 E(kin)=6384.536 temperature=496.729 | | Etotal =-8650.739 grad(E)=34.185 E(BOND)=1922.947 E(ANGL)=1533.303 | | E(DIHE)=949.386 E(IMPR)=149.076 E(VDW )=580.455 E(ELEC)=-13820.551 | | E(HARM)=0.000 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=31.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2262.338 E(kin)=6420.668 temperature=499.540 | | Etotal =-8683.007 grad(E)=34.455 E(BOND)=1983.733 E(ANGL)=1517.514 | | E(DIHE)=959.546 E(IMPR)=142.528 E(VDW )=617.034 E(ELEC)=-13939.854 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=31.753 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.725 E(kin)=48.368 temperature=3.763 | | Etotal =55.243 grad(E)=0.268 E(BOND)=26.814 E(ANGL)=28.718 | | E(DIHE)=10.372 E(IMPR)=6.498 E(VDW )=24.235 E(ELEC)=35.432 | | E(HARM)=0.000 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=6.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1933.055 E(kin)=6433.258 temperature=500.520 | | Etotal =-8366.312 grad(E)=34.747 E(BOND)=2025.870 E(ANGL)=1528.397 | | E(DIHE)=1003.938 E(IMPR)=152.237 E(VDW )=673.300 E(ELEC)=-13791.489 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=36.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=399.014 E(kin)=50.962 temperature=3.965 | | Etotal =394.462 grad(E)=0.571 E(BOND)=64.515 E(ANGL)=43.272 | | E(DIHE)=64.793 E(IMPR)=10.502 E(VDW )=98.122 E(ELEC)=220.318 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=7.561 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2222.841 E(kin)=6456.530 temperature=502.330 | | Etotal =-8679.371 grad(E)=34.518 E(BOND)=1959.905 E(ANGL)=1478.324 | | E(DIHE)=943.677 E(IMPR)=144.163 E(VDW )=556.745 E(ELEC)=-13820.091 | | E(HARM)=0.000 E(CDIH)=6.999 E(NCS )=0.000 E(NOE )=50.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2220.777 E(kin)=6423.764 temperature=499.781 | | Etotal =-8644.541 grad(E)=34.546 E(BOND)=1987.628 E(ANGL)=1519.719 | | E(DIHE)=940.564 E(IMPR)=154.998 E(VDW )=583.138 E(ELEC)=-13875.911 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=39.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.108 E(kin)=33.905 temperature=2.638 | | Etotal =33.600 grad(E)=0.300 E(BOND)=30.363 E(ANGL)=31.333 | | E(DIHE)=5.547 E(IMPR)=6.749 E(VDW )=17.705 E(ELEC)=31.175 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=4.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1942.645 E(kin)=6432.941 temperature=500.495 | | Etotal =-8375.587 grad(E)=34.740 E(BOND)=2024.595 E(ANGL)=1528.108 | | E(DIHE)=1001.826 E(IMPR)=152.329 E(VDW )=670.295 E(ELEC)=-13794.303 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=36.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=395.699 E(kin)=50.515 temperature=3.930 | | Etotal =391.083 grad(E)=0.565 E(BOND)=64.041 E(ANGL)=42.956 | | E(DIHE)=64.719 E(IMPR)=10.411 E(VDW )=97.875 E(ELEC)=217.218 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=7.498 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2171.787 E(kin)=6437.549 temperature=500.854 | | Etotal =-8609.336 grad(E)=34.243 E(BOND)=1969.007 E(ANGL)=1535.117 | | E(DIHE)=960.893 E(IMPR)=140.800 E(VDW )=606.392 E(ELEC)=-13861.626 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=35.274 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2179.417 E(kin)=6419.146 temperature=499.422 | | Etotal =-8598.564 grad(E)=34.578 E(BOND)=1994.227 E(ANGL)=1544.442 | | E(DIHE)=950.558 E(IMPR)=142.360 E(VDW )=598.879 E(ELEC)=-13872.122 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=37.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.637 E(kin)=27.712 temperature=2.156 | | Etotal =36.510 grad(E)=0.275 E(BOND)=28.729 E(ANGL)=35.275 | | E(DIHE)=7.298 E(IMPR)=4.013 E(VDW )=31.523 E(ELEC)=33.999 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=9.028 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1950.283 E(kin)=6432.496 temperature=500.461 | | Etotal =-8382.779 grad(E)=34.735 E(BOND)=2023.615 E(ANGL)=1528.635 | | E(DIHE)=1000.172 E(IMPR)=152.007 E(VDW )=667.991 E(ELEC)=-13796.813 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=36.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=391.539 E(kin)=50.001 temperature=3.890 | | Etotal =386.791 grad(E)=0.559 E(BOND)=63.438 E(ANGL)=42.827 | | E(DIHE)=64.321 E(IMPR)=10.417 E(VDW )=97.271 E(ELEC)=214.215 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=7.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2057.472 E(kin)=6391.811 temperature=497.295 | | Etotal =-8449.284 grad(E)=34.143 E(BOND)=1958.429 E(ANGL)=1536.628 | | E(DIHE)=969.878 E(IMPR)=151.107 E(VDW )=526.045 E(ELEC)=-13636.222 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=39.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2106.065 E(kin)=6410.792 temperature=498.772 | | Etotal =-8516.857 grad(E)=34.631 E(BOND)=2000.054 E(ANGL)=1537.552 | | E(DIHE)=963.658 E(IMPR)=140.884 E(VDW )=528.090 E(ELEC)=-13727.545 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=35.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.706 E(kin)=39.666 temperature=3.086 | | Etotal =60.733 grad(E)=0.424 E(BOND)=32.326 E(ANGL)=30.120 | | E(DIHE)=5.580 E(IMPR)=7.440 E(VDW )=24.338 E(ELEC)=64.401 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=6.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1955.151 E(kin)=6431.818 temperature=500.408 | | Etotal =-8386.969 grad(E)=34.732 E(BOND)=2022.879 E(ANGL)=1528.913 | | E(DIHE)=999.031 E(IMPR)=151.660 E(VDW )=663.619 E(ELEC)=-13794.649 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=36.708 | | 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 1600 steps ----------------------- | E(kin)+E(total)=386.402 E(kin)=49.854 temperature=3.879 | | Etotal =381.564 grad(E)=0.556 E(BOND)=62.834 E(ANGL)=42.516 | | E(DIHE)=63.634 E(IMPR)=10.517 E(VDW )=98.879 E(ELEC)=211.492 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=7.529 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2051.073 E(kin)=6447.446 temperature=501.624 | | Etotal =-8498.519 grad(E)=34.654 E(BOND)=2014.059 E(ANGL)=1512.455 | | E(DIHE)=959.367 E(IMPR)=137.017 E(VDW )=572.771 E(ELEC)=-13752.452 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=52.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2027.654 E(kin)=6428.907 temperature=500.181 | | Etotal =-8456.561 grad(E)=34.697 E(BOND)=2015.996 E(ANGL)=1556.223 | | E(DIHE)=959.452 E(IMPR)=147.459 E(VDW )=592.442 E(ELEC)=-13770.723 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=38.183 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.184 E(kin)=43.592 temperature=3.392 | | Etotal =46.887 grad(E)=0.391 E(BOND)=35.697 E(ANGL)=28.516 | | E(DIHE)=6.274 E(IMPR)=9.139 E(VDW )=35.584 E(ELEC)=42.685 | | E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=5.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1957.348 E(kin)=6431.730 temperature=500.401 | | Etotal =-8389.078 grad(E)=34.731 E(BOND)=2022.670 E(ANGL)=1529.741 | | E(DIHE)=997.831 E(IMPR)=151.532 E(VDW )=661.462 E(ELEC)=-13793.924 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=36.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=380.717 E(kin)=49.679 temperature=3.865 | | Etotal =376.016 grad(E)=0.551 E(BOND)=62.197 E(ANGL)=42.419 | | E(DIHE)=63.038 E(IMPR)=10.502 E(VDW )=98.326 E(ELEC)=208.436 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=7.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2142.297 E(kin)=6440.535 temperature=501.086 | | Etotal =-8582.832 grad(E)=34.822 E(BOND)=2076.260 E(ANGL)=1528.593 | | E(DIHE)=959.643 E(IMPR)=149.023 E(VDW )=529.217 E(ELEC)=-13877.330 | | E(HARM)=0.000 E(CDIH)=6.571 E(NCS )=0.000 E(NOE )=45.191 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2029.176 E(kin)=6438.510 temperature=500.929 | | Etotal =-8467.686 grad(E)=34.713 E(BOND)=2010.319 E(ANGL)=1537.341 | | E(DIHE)=964.319 E(IMPR)=137.420 E(VDW )=548.453 E(ELEC)=-13713.651 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=43.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.707 E(kin)=49.974 temperature=3.888 | | Etotal =78.116 grad(E)=0.366 E(BOND)=32.059 E(ANGL)=35.398 | | E(DIHE)=8.368 E(IMPR)=4.037 E(VDW )=22.387 E(ELEC)=55.238 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=4.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1959.461 E(kin)=6431.929 temperature=500.417 | | Etotal =-8391.390 grad(E)=34.730 E(BOND)=2022.307 E(ANGL)=1529.964 | | E(DIHE)=996.846 E(IMPR)=151.117 E(VDW )=658.138 E(ELEC)=-13791.563 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=36.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=375.362 E(kin)=49.701 temperature=3.867 | | Etotal =370.925 grad(E)=0.547 E(BOND)=61.557 E(ANGL)=42.249 | | E(DIHE)=62.378 E(IMPR)=10.640 E(VDW )=98.808 E(ELEC)=206.013 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=7.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2140.877 E(kin)=6428.401 temperature=500.142 | | Etotal =-8569.279 grad(E)=34.669 E(BOND)=1986.280 E(ANGL)=1538.449 | | E(DIHE)=967.474 E(IMPR)=134.071 E(VDW )=650.821 E(ELEC)=-13895.975 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=44.098 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2198.679 E(kin)=6425.717 temperature=499.933 | | Etotal =-8624.396 grad(E)=34.511 E(BOND)=1986.071 E(ANGL)=1507.102 | | E(DIHE)=958.163 E(IMPR)=137.266 E(VDW )=597.982 E(ELEC)=-13858.964 | | E(HARM)=0.000 E(CDIH)=6.197 E(NCS )=0.000 E(NOE )=41.785 | | 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)=23.495 E(kin)=38.887 temperature=3.025 | | Etotal =43.799 grad(E)=0.206 E(BOND)=32.802 E(ANGL)=23.729 | | E(DIHE)=7.719 E(IMPR)=4.484 E(VDW )=33.017 E(ELEC)=22.123 | | E(HARM)=0.000 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=5.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1966.296 E(kin)=6431.752 temperature=500.403 | | Etotal =-8398.047 grad(E)=34.724 E(BOND)=2021.272 E(ANGL)=1529.311 | | E(DIHE)=995.741 E(IMPR)=150.721 E(VDW )=656.420 E(ELEC)=-13793.489 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=37.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=372.123 E(kin)=49.435 temperature=3.846 | | Etotal =367.718 grad(E)=0.541 E(BOND)=61.223 E(ANGL)=42.007 | | E(DIHE)=61.831 E(IMPR)=10.765 E(VDW )=98.059 E(ELEC)=203.394 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=7.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2180.412 E(kin)=6409.977 temperature=498.709 | | Etotal =-8590.389 grad(E)=34.556 E(BOND)=1971.669 E(ANGL)=1532.569 | | E(DIHE)=961.170 E(IMPR)=131.075 E(VDW )=607.522 E(ELEC)=-13847.680 | | E(HARM)=0.000 E(CDIH)=10.744 E(NCS )=0.000 E(NOE )=42.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2151.180 E(kin)=6431.472 temperature=500.381 | | Etotal =-8582.651 grad(E)=34.561 E(BOND)=1994.148 E(ANGL)=1502.695 | | E(DIHE)=957.596 E(IMPR)=130.592 E(VDW )=620.357 E(ELEC)=-13834.628 | | E(HARM)=0.000 E(CDIH)=6.330 E(NCS )=0.000 E(NOE )=40.258 | | 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)=11.284 E(kin)=38.251 temperature=2.976 | | Etotal =40.863 grad(E)=0.352 E(BOND)=38.172 E(ANGL)=27.956 | | E(DIHE)=8.446 E(IMPR)=3.227 E(VDW )=25.514 E(ELEC)=41.900 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=4.001 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-1971.431 E(kin)=6431.744 temperature=500.402 | | Etotal =-8403.175 grad(E)=34.720 E(BOND)=2020.518 E(ANGL)=1528.572 | | E(DIHE)=994.681 E(IMPR)=150.162 E(VDW )=655.418 E(ELEC)=-13794.631 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=37.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=368.179 E(kin)=49.159 temperature=3.825 | | Etotal =363.905 grad(E)=0.538 E(BOND)=60.864 E(ANGL)=41.909 | | E(DIHE)=61.304 E(IMPR)=11.131 E(VDW )=96.963 E(ELEC)=200.784 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=7.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2164.371 E(kin)=6421.978 temperature=499.642 | | Etotal =-8586.349 grad(E)=34.286 E(BOND)=1983.060 E(ANGL)=1525.662 | | E(DIHE)=958.703 E(IMPR)=155.506 E(VDW )=603.668 E(ELEC)=-13846.511 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=28.101 | | 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)=-2169.977 E(kin)=6424.706 temperature=499.855 | | Etotal =-8594.684 grad(E)=34.544 E(BOND)=1992.665 E(ANGL)=1506.799 | | E(DIHE)=954.816 E(IMPR)=134.785 E(VDW )=591.222 E(ELEC)=-13818.014 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=38.079 | | 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)=23.165 E(kin)=41.132 temperature=3.200 | | Etotal =46.447 grad(E)=0.362 E(BOND)=35.445 E(ANGL)=26.454 | | E(DIHE)=5.530 E(IMPR)=8.932 E(VDW )=16.964 E(ELEC)=30.787 | | E(HARM)=0.000 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=6.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1976.798 E(kin)=6431.554 temperature=500.387 | | Etotal =-8408.351 grad(E)=34.715 E(BOND)=2019.766 E(ANGL)=1527.983 | | E(DIHE)=993.604 E(IMPR)=149.747 E(VDW )=653.683 E(ELEC)=-13795.263 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=37.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=364.613 E(kin)=48.973 temperature=3.810 | | Etotal =360.376 grad(E)=0.534 E(BOND)=60.487 E(ANGL)=41.717 | | E(DIHE)=60.821 E(IMPR)=11.354 E(VDW )=96.249 E(ELEC)=198.153 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=7.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2103.792 E(kin)=6441.737 temperature=501.180 | | Etotal =-8545.529 grad(E)=34.216 E(BOND)=2027.801 E(ANGL)=1497.124 | | E(DIHE)=957.192 E(IMPR)=127.601 E(VDW )=541.899 E(ELEC)=-13737.045 | | E(HARM)=0.000 E(CDIH)=6.128 E(NCS )=0.000 E(NOE )=33.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2084.331 E(kin)=6419.186 temperature=499.425 | | Etotal =-8503.517 grad(E)=34.625 E(BOND)=1996.387 E(ANGL)=1538.954 | | E(DIHE)=960.662 E(IMPR)=128.347 E(VDW )=591.385 E(ELEC)=-13766.160 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=42.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.088 E(kin)=41.306 temperature=3.214 | | Etotal =40.319 grad(E)=0.317 E(BOND)=33.876 E(ANGL)=30.710 | | E(DIHE)=2.254 E(IMPR)=9.413 E(VDW )=29.591 E(ELEC)=46.907 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=6.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1979.627 E(kin)=6431.228 temperature=500.362 | | Etotal =-8410.856 grad(E)=34.712 E(BOND)=2019.150 E(ANGL)=1528.272 | | E(DIHE)=992.737 E(IMPR)=149.184 E(VDW )=652.044 E(ELEC)=-13794.497 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=37.329 | | 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 1900 steps ----------------------- | E(kin)+E(total)=360.224 E(kin)=48.826 temperature=3.799 | | Etotal =355.989 grad(E)=0.530 E(BOND)=60.055 E(ANGL)=41.502 | | E(DIHE)=60.248 E(IMPR)=11.815 E(VDW )=95.616 E(ELEC)=195.732 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=7.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2090.859 E(kin)=6455.939 temperature=502.285 | | Etotal =-8546.798 grad(E)=34.170 E(BOND)=1951.885 E(ANGL)=1571.286 | | E(DIHE)=964.295 E(IMPR)=154.047 E(VDW )=713.047 E(ELEC)=-13941.868 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=36.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2124.268 E(kin)=6425.219 temperature=499.894 | | Etotal =-8549.487 grad(E)=34.529 E(BOND)=2001.245 E(ANGL)=1549.533 | | E(DIHE)=961.098 E(IMPR)=133.514 E(VDW )=659.981 E(ELEC)=-13901.120 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=42.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.322 E(kin)=42.121 temperature=3.277 | | Etotal =47.191 grad(E)=0.344 E(BOND)=33.792 E(ANGL)=34.719 | | E(DIHE)=4.685 E(IMPR)=6.507 E(VDW )=58.412 E(ELEC)=53.901 | | E(HARM)=0.000 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=4.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1983.336 E(kin)=6431.074 temperature=500.350 | | Etotal =-8414.410 grad(E)=34.708 E(BOND)=2018.691 E(ANGL)=1528.817 | | E(DIHE)=991.925 E(IMPR)=148.782 E(VDW )=652.247 E(ELEC)=-13797.231 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=37.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=356.328 E(kin)=48.675 temperature=3.787 | | Etotal =352.159 grad(E)=0.527 E(BOND)=59.594 E(ANGL)=41.478 | | E(DIHE)=59.685 E(IMPR)=11.968 E(VDW )=94.853 E(ELEC)=194.132 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=7.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2221.446 E(kin)=6368.171 temperature=495.456 | | Etotal =-8589.617 grad(E)=34.823 E(BOND)=2008.087 E(ANGL)=1577.610 | | E(DIHE)=957.743 E(IMPR)=142.354 E(VDW )=580.488 E(ELEC)=-13899.473 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=38.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2133.548 E(kin)=6443.197 temperature=501.293 | | Etotal =-8576.745 grad(E)=34.444 E(BOND)=1989.964 E(ANGL)=1540.718 | | E(DIHE)=963.800 E(IMPR)=137.862 E(VDW )=632.856 E(ELEC)=-13887.441 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=40.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.259 E(kin)=40.765 temperature=3.172 | | Etotal =68.748 grad(E)=0.356 E(BOND)=32.011 E(ANGL)=28.467 | | E(DIHE)=5.406 E(IMPR)=8.029 E(VDW )=38.363 E(ELEC)=40.943 | | E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=3.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1987.091 E(kin)=6431.377 temperature=500.374 | | Etotal =-8418.469 grad(E)=34.701 E(BOND)=2017.973 E(ANGL)=1529.115 | | E(DIHE)=991.222 E(IMPR)=148.509 E(VDW )=651.762 E(ELEC)=-13799.487 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=37.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=352.716 E(kin)=48.530 temperature=3.776 | | Etotal =348.821 grad(E)=0.525 E(BOND)=59.231 E(ANGL)=41.245 | | E(DIHE)=59.104 E(IMPR)=12.007 E(VDW )=93.905 E(ELEC)=192.316 | | E(HARM)=0.000 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=7.340 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4312 SELRPN: 0 atoms have been selected out of 4312 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 4312 SELRPN: 532 atoms have been selected out of 4312 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 4312 SELRPN: 532 atoms have been selected out of 4312 SELRPN: 532 atoms have been selected out of 4312 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 62 atoms have been selected out of 4312 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : -0.00232 0.00415 0.01010 ang. mom. [amu A/ps] :-176873.61731 141338.74525 -23190.27410 kin. ener. [Kcal/mol] : 0.03212 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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 9085 exclusions, 2702 interactions(1-4) and 6383 GB exclusions NBONDS: found 461571 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)=-1372.065 E(kin)=6511.999 temperature=506.646 | | Etotal =-7884.064 grad(E)=34.456 E(BOND)=1979.384 E(ANGL)=1616.428 | | E(DIHE)=1596.238 E(IMPR)=199.296 E(VDW )=580.488 E(ELEC)=-13899.473 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=38.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1564.856 E(kin)=6459.749 temperature=502.581 | | Etotal =-8024.605 grad(E)=34.266 E(BOND)=1997.421 E(ANGL)=1526.123 | | E(DIHE)=1502.734 E(IMPR)=178.840 E(VDW )=642.896 E(ELEC)=-13909.216 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=31.369 | | 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)=-1503.646 E(kin)=6449.387 temperature=501.775 | | Etotal =-7953.032 grad(E)=34.861 E(BOND)=2010.818 E(ANGL)=1564.325 | | E(DIHE)=1520.692 E(IMPR)=169.641 E(VDW )=594.449 E(ELEC)=-13857.086 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=39.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.078 E(kin)=57.374 temperature=4.464 | | Etotal =57.703 grad(E)=0.487 E(BOND)=38.449 E(ANGL)=44.736 | | E(DIHE)=23.528 E(IMPR)=8.498 E(VDW )=21.014 E(ELEC)=28.214 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=6.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1536.070 E(kin)=6507.158 temperature=506.269 | | Etotal =-8043.228 grad(E)=34.536 E(BOND)=1988.104 E(ANGL)=1465.473 | | E(DIHE)=1494.672 E(IMPR)=161.417 E(VDW )=652.550 E(ELEC)=-13853.162 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=44.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1569.436 E(kin)=6424.646 temperature=499.850 | | Etotal =-7994.082 grad(E)=34.831 E(BOND)=2014.053 E(ANGL)=1546.876 | | E(DIHE)=1502.568 E(IMPR)=166.811 E(VDW )=633.751 E(ELEC)=-13904.941 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=41.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.182 E(kin)=59.086 temperature=4.597 | | Etotal =69.550 grad(E)=0.588 E(BOND)=32.112 E(ANGL)=42.961 | | E(DIHE)=8.593 E(IMPR)=8.186 E(VDW )=27.537 E(ELEC)=38.618 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=4.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1536.541 E(kin)=6437.016 temperature=500.812 | | Etotal =-7973.557 grad(E)=34.846 E(BOND)=2012.436 E(ANGL)=1555.600 | | E(DIHE)=1511.630 E(IMPR)=168.226 E(VDW )=614.100 E(ELEC)=-13881.013 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=40.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=51.359 E(kin)=59.536 temperature=4.632 | | Etotal =67.117 grad(E)=0.540 E(BOND)=35.459 E(ANGL)=44.717 | | E(DIHE)=19.896 E(IMPR)=8.462 E(VDW )=31.402 E(ELEC)=41.427 | | E(HARM)=0.000 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=5.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1505.332 E(kin)=6474.947 temperature=503.763 | | Etotal =-7980.279 grad(E)=34.609 E(BOND)=1957.653 E(ANGL)=1558.856 | | E(DIHE)=1505.667 E(IMPR)=177.504 E(VDW )=567.899 E(ELEC)=-13799.008 | | E(HARM)=0.000 E(CDIH)=7.096 E(NCS )=0.000 E(NOE )=44.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1536.856 E(kin)=6422.373 temperature=499.673 | | Etotal =-7959.229 grad(E)=34.844 E(BOND)=2007.311 E(ANGL)=1557.937 | | E(DIHE)=1505.526 E(IMPR)=171.619 E(VDW )=591.123 E(ELEC)=-13839.393 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=41.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.022 E(kin)=39.603 temperature=3.081 | | Etotal =45.747 grad(E)=0.333 E(BOND)=32.820 E(ANGL)=48.501 | | E(DIHE)=7.268 E(IMPR)=4.697 E(VDW )=40.895 E(ELEC)=57.762 | | E(HARM)=0.000 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=2.101 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1536.646 E(kin)=6432.135 temperature=500.433 | | Etotal =-7968.781 grad(E)=34.845 E(BOND)=2010.728 E(ANGL)=1556.379 | | E(DIHE)=1509.596 E(IMPR)=169.357 E(VDW )=606.441 E(ELEC)=-13867.140 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=40.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=43.991 E(kin)=54.161 temperature=4.214 | | Etotal =61.207 grad(E)=0.481 E(BOND)=34.686 E(ANGL)=46.026 | | E(DIHE)=17.023 E(IMPR)=7.593 E(VDW )=36.499 E(ELEC)=51.393 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=4.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1430.737 E(kin)=6396.562 temperature=497.665 | | Etotal =-7827.299 grad(E)=35.429 E(BOND)=2062.615 E(ANGL)=1554.270 | | E(DIHE)=1498.818 E(IMPR)=156.364 E(VDW )=545.371 E(ELEC)=-13694.434 | | E(HARM)=0.000 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=43.553 | | 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)=-1495.502 E(kin)=6417.438 temperature=499.289 | | Etotal =-7912.939 grad(E)=34.980 E(BOND)=2015.284 E(ANGL)=1558.604 | | E(DIHE)=1503.755 E(IMPR)=161.621 E(VDW )=511.203 E(ELEC)=-13710.885 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=42.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.846 E(kin)=39.698 temperature=3.089 | | Etotal =55.763 grad(E)=0.391 E(BOND)=29.514 E(ANGL)=26.762 | | E(DIHE)=8.897 E(IMPR)=7.199 E(VDW )=21.837 E(ELEC)=38.818 | | E(HARM)=0.000 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=5.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1526.360 E(kin)=6428.461 temperature=500.147 | | Etotal =-7954.821 grad(E)=34.879 E(BOND)=2011.867 E(ANGL)=1556.935 | | E(DIHE)=1508.136 E(IMPR)=167.423 E(VDW )=582.632 E(ELEC)=-13828.076 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=41.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=44.971 E(kin)=51.328 temperature=3.993 | | Etotal =64.589 grad(E)=0.464 E(BOND)=33.526 E(ANGL)=42.057 | | E(DIHE)=15.605 E(IMPR)=8.211 E(VDW )=53.094 E(ELEC)=83.280 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=5.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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 4312 SELRPN: 532 atoms have been selected out of 4312 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 4312 SELRPN: 532 atoms have been selected out of 4312 SELRPN: 532 atoms have been selected out of 4312 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 62 atoms have been selected out of 4312 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : -0.02685 0.03679 -0.03010 ang. mom. [amu A/ps] :-256147.51297 435574.43526 -47100.42026 kin. ener. [Kcal/mol] : 0.76787 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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)=-1593.511 E(kin)=6161.436 temperature=479.372 | | Etotal =-7754.948 grad(E)=35.089 E(BOND)=2033.875 E(ANGL)=1592.816 | | E(DIHE)=1498.818 E(IMPR)=218.910 E(VDW )=545.371 E(ELEC)=-13694.434 | | E(HARM)=0.000 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=43.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2014.897 E(kin)=6184.884 temperature=481.196 | | Etotal =-8199.781 grad(E)=34.220 E(BOND)=1971.365 E(ANGL)=1423.448 | | E(DIHE)=1506.294 E(IMPR)=196.103 E(VDW )=565.151 E(ELEC)=-13903.415 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=37.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1892.442 E(kin)=6157.604 temperature=479.073 | | Etotal =-8050.046 grad(E)=34.416 E(BOND)=1977.269 E(ANGL)=1495.117 | | E(DIHE)=1504.109 E(IMPR)=188.097 E(VDW )=526.340 E(ELEC)=-13785.260 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=39.582 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.690 E(kin)=51.559 temperature=4.011 | | Etotal =95.547 grad(E)=0.274 E(BOND)=42.372 E(ANGL)=36.931 | | E(DIHE)=5.956 E(IMPR)=12.276 E(VDW )=46.395 E(ELEC)=76.174 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=4.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2296.116 E(kin)=6126.294 temperature=476.637 | | Etotal =-8422.410 grad(E)=33.795 E(BOND)=1898.975 E(ANGL)=1383.640 | | E(DIHE)=1523.160 E(IMPR)=175.346 E(VDW )=572.411 E(ELEC)=-14031.307 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=50.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2153.850 E(kin)=6138.351 temperature=477.576 | | Etotal =-8292.201 grad(E)=34.068 E(BOND)=1948.499 E(ANGL)=1462.589 | | E(DIHE)=1504.378 E(IMPR)=177.529 E(VDW )=585.963 E(ELEC)=-14017.214 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=42.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.766 E(kin)=38.867 temperature=3.024 | | Etotal =97.926 grad(E)=0.283 E(BOND)=42.870 E(ANGL)=43.355 | | E(DIHE)=6.966 E(IMPR)=9.564 E(VDW )=27.372 E(ELEC)=39.490 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=3.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2023.146 E(kin)=6147.977 temperature=478.324 | | Etotal =-8171.123 grad(E)=34.242 E(BOND)=1962.884 E(ANGL)=1478.853 | | E(DIHE)=1504.244 E(IMPR)=182.813 E(VDW )=556.151 E(ELEC)=-13901.237 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=40.837 | | 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 100 steps ----------------------- | E(kin)+E(total)=169.437 E(kin)=46.660 temperature=3.630 | | Etotal =154.981 grad(E)=0.328 E(BOND)=44.983 E(ANGL)=43.431 | | E(DIHE)=6.482 E(IMPR)=12.206 E(VDW )=48.369 E(ELEC)=130.888 | | E(HARM)=0.000 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=4.418 | | 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 467068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2206.418 E(kin)=6123.435 temperature=476.415 | | Etotal =-8329.853 grad(E)=33.833 E(BOND)=2014.202 E(ANGL)=1487.637 | | E(DIHE)=1488.458 E(IMPR)=156.008 E(VDW )=647.574 E(ELEC)=-14158.025 | | E(HARM)=0.000 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=32.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2255.565 E(kin)=6093.912 temperature=474.118 | | Etotal =-8349.477 grad(E)=33.976 E(BOND)=1941.818 E(ANGL)=1453.621 | | E(DIHE)=1499.391 E(IMPR)=164.604 E(VDW )=612.381 E(ELEC)=-14069.704 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=43.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.208 E(kin)=34.259 temperature=2.665 | | Etotal =39.855 grad(E)=0.255 E(BOND)=39.136 E(ANGL)=34.477 | | E(DIHE)=11.034 E(IMPR)=5.021 E(VDW )=40.252 E(ELEC)=34.663 | | E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=4.627 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2100.619 E(kin)=6129.955 temperature=476.922 | | Etotal =-8230.574 grad(E)=34.153 E(BOND)=1955.862 E(ANGL)=1470.442 | | E(DIHE)=1502.626 E(IMPR)=176.743 E(VDW )=574.895 E(ELEC)=-13957.393 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=41.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.027 E(kin)=49.922 temperature=3.884 | | Etotal =153.659 grad(E)=0.331 E(BOND)=44.251 E(ANGL)=42.370 | | E(DIHE)=8.592 E(IMPR)=13.469 E(VDW )=52.938 E(ELEC)=134.642 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=4.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2352.791 E(kin)=6135.624 temperature=477.363 | | Etotal =-8488.415 grad(E)=33.144 E(BOND)=1930.890 E(ANGL)=1408.002 | | E(DIHE)=1505.213 E(IMPR)=183.850 E(VDW )=558.720 E(ELEC)=-14116.939 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=37.810 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2255.494 E(kin)=6122.467 temperature=476.340 | | Etotal =-8377.961 grad(E)=33.958 E(BOND)=1939.932 E(ANGL)=1467.900 | | E(DIHE)=1487.402 E(IMPR)=168.477 E(VDW )=622.657 E(ELEC)=-14109.625 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=41.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.594 E(kin)=38.011 temperature=2.957 | | Etotal =63.375 grad(E)=0.363 E(BOND)=45.022 E(ANGL)=34.610 | | E(DIHE)=12.084 E(IMPR)=9.662 E(VDW )=41.843 E(ELEC)=29.777 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=3.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2139.338 E(kin)=6128.083 temperature=476.777 | | Etotal =-8267.421 grad(E)=34.105 E(BOND)=1951.880 E(ANGL)=1469.807 | | E(DIHE)=1498.820 E(IMPR)=174.677 E(VDW )=586.835 E(ELEC)=-13995.451 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=41.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.750 E(kin)=47.338 temperature=3.683 | | Etotal =150.949 grad(E)=0.349 E(BOND)=44.977 E(ANGL)=40.584 | | E(DIHE)=11.633 E(IMPR)=13.123 E(VDW )=54.473 E(ELEC)=134.771 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=4.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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 4312 SELRPN: 532 atoms have been selected out of 4312 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 4312 SELRPN: 532 atoms have been selected out of 4312 SELRPN: 532 atoms have been selected out of 4312 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 62 atoms have been selected out of 4312 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : -0.00304 0.07921 -0.07071 ang. mom. [amu A/ps] : 53513.85810 68424.49703 -78686.48101 kin. ener. [Kcal/mol] : 2.90726 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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)=-2722.967 E(kin)=5680.788 temperature=441.976 | | Etotal =-8403.755 grad(E)=32.861 E(BOND)=1906.440 E(ANGL)=1443.572 | | E(DIHE)=1505.213 E(IMPR)=257.391 E(VDW )=558.720 E(ELEC)=-14116.939 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=37.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2931.647 E(kin)=5865.741 temperature=456.366 | | Etotal =-8797.388 grad(E)=32.207 E(BOND)=1832.021 E(ANGL)=1376.555 | | E(DIHE)=1496.748 E(IMPR)=198.665 E(VDW )=513.461 E(ELEC)=-14260.858 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=42.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2804.254 E(kin)=5812.900 temperature=452.255 | | Etotal =-8617.154 grad(E)=32.897 E(BOND)=1839.710 E(ANGL)=1406.024 | | E(DIHE)=1496.123 E(IMPR)=208.918 E(VDW )=558.713 E(ELEC)=-14172.837 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=42.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.702 E(kin)=48.265 temperature=3.755 | | Etotal =99.604 grad(E)=0.299 E(BOND)=40.833 E(ANGL)=35.577 | | E(DIHE)=6.637 E(IMPR)=19.623 E(VDW )=14.877 E(ELEC)=44.455 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=4.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2964.766 E(kin)=5747.955 temperature=447.202 | | Etotal =-8712.721 grad(E)=32.876 E(BOND)=1863.471 E(ANGL)=1356.970 | | E(DIHE)=1516.627 E(IMPR)=196.147 E(VDW )=583.894 E(ELEC)=-14274.142 | | E(HARM)=0.000 E(CDIH)=0.768 E(NCS )=0.000 E(NOE )=43.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2963.570 E(kin)=5786.458 temperature=450.198 | | Etotal =-8750.028 grad(E)=32.725 E(BOND)=1837.258 E(ANGL)=1377.963 | | E(DIHE)=1495.240 E(IMPR)=192.557 E(VDW )=571.031 E(ELEC)=-14266.394 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=38.305 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.691 E(kin)=37.944 temperature=2.952 | | Etotal =39.790 grad(E)=0.364 E(BOND)=35.707 E(ANGL)=27.773 | | E(DIHE)=12.021 E(IMPR)=9.232 E(VDW )=21.511 E(ELEC)=31.163 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=4.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2883.912 E(kin)=5799.679 temperature=451.226 | | Etotal =-8683.591 grad(E)=32.811 E(BOND)=1838.484 E(ANGL)=1391.994 | | E(DIHE)=1495.681 E(IMPR)=200.737 E(VDW )=564.872 E(ELEC)=-14219.616 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=40.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.702 E(kin)=45.381 temperature=3.531 | | Etotal =100.827 grad(E)=0.344 E(BOND)=38.375 E(ANGL)=34.862 | | E(DIHE)=9.720 E(IMPR)=17.380 E(VDW )=19.492 E(ELEC)=60.514 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=5.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2982.532 E(kin)=5777.698 temperature=449.516 | | Etotal =-8760.230 grad(E)=32.965 E(BOND)=1868.569 E(ANGL)=1352.856 | | E(DIHE)=1490.193 E(IMPR)=221.357 E(VDW )=681.474 E(ELEC)=-14423.932 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=43.800 | | 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)=-2969.108 E(kin)=5787.367 temperature=450.268 | | Etotal =-8756.474 grad(E)=32.713 E(BOND)=1827.083 E(ANGL)=1377.766 | | E(DIHE)=1492.080 E(IMPR)=202.132 E(VDW )=625.358 E(ELEC)=-14330.816 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=45.636 | | 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)=24.721 E(kin)=40.125 temperature=3.122 | | Etotal =45.047 grad(E)=0.297 E(BOND)=30.972 E(ANGL)=28.100 | | E(DIHE)=9.902 E(IMPR)=9.456 E(VDW )=38.152 E(ELEC)=61.465 | | E(HARM)=0.000 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=4.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2912.311 E(kin)=5795.575 temperature=450.907 | | Etotal =-8707.886 grad(E)=32.779 E(BOND)=1834.684 E(ANGL)=1387.251 | | E(DIHE)=1494.481 E(IMPR)=201.202 E(VDW )=585.034 E(ELEC)=-14256.682 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=42.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=92.614 E(kin)=44.083 temperature=3.430 | | Etotal =92.920 grad(E)=0.332 E(BOND)=36.475 E(ANGL)=33.443 | | E(DIHE)=9.927 E(IMPR)=15.219 E(VDW )=39.389 E(ELEC)=80.303 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=5.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2923.876 E(kin)=5755.037 temperature=447.753 | | Etotal =-8678.913 grad(E)=33.083 E(BOND)=1895.854 E(ANGL)=1377.410 | | E(DIHE)=1500.167 E(IMPR)=193.850 E(VDW )=709.540 E(ELEC)=-14399.351 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=40.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2962.501 E(kin)=5776.471 temperature=449.421 | | Etotal =-8738.971 grad(E)=32.698 E(BOND)=1837.055 E(ANGL)=1372.860 | | E(DIHE)=1500.566 E(IMPR)=197.404 E(VDW )=702.363 E(ELEC)=-14391.905 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=38.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.335 E(kin)=27.409 temperature=2.132 | | Etotal =34.909 grad(E)=0.306 E(BOND)=37.029 E(ANGL)=25.630 | | E(DIHE)=8.742 E(IMPR)=10.748 E(VDW )=35.070 E(ELEC)=50.108 | | E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=4.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2924.858 E(kin)=5790.799 temperature=450.535 | | Etotal =-8715.657 grad(E)=32.758 E(BOND)=1835.277 E(ANGL)=1383.653 | | E(DIHE)=1496.002 E(IMPR)=200.253 E(VDW )=614.366 E(ELEC)=-14290.488 | | E(HARM)=0.000 E(CDIH)=4.014 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 200 steps ----------------------- | E(kin)+E(total)=83.549 E(kin)=41.397 temperature=3.221 | | Etotal =83.436 grad(E)=0.328 E(BOND)=36.629 E(ANGL)=32.278 | | E(DIHE)=9.998 E(IMPR)=14.328 E(VDW )=63.657 E(ELEC)=94.300 | | E(HARM)=0.000 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=5.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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 4312 SELRPN: 532 atoms have been selected out of 4312 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 4312 SELRPN: 532 atoms have been selected out of 4312 SELRPN: 532 atoms have been selected out of 4312 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 62 atoms have been selected out of 4312 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : 0.00155 0.00484 0.02532 ang. mom. [amu A/ps] :-226495.46207 51307.69296 39929.90558 kin. ener. [Kcal/mol] : 0.17187 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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)=-3138.203 E(kin)=5455.936 temperature=424.482 | | Etotal =-8594.140 grad(E)=32.841 E(BOND)=1870.149 E(ANGL)=1410.349 | | E(DIHE)=1500.167 E(IMPR)=271.390 E(VDW )=709.540 E(ELEC)=-14399.351 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=40.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3439.174 E(kin)=5453.788 temperature=424.315 | | Etotal =-8892.962 grad(E)=32.365 E(BOND)=1781.472 E(ANGL)=1316.761 | | E(DIHE)=1486.095 E(IMPR)=215.305 E(VDW )=554.233 E(ELEC)=-14291.520 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=38.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3334.578 E(kin)=5499.850 temperature=427.899 | | Etotal =-8834.428 grad(E)=32.256 E(BOND)=1775.122 E(ANGL)=1340.860 | | E(DIHE)=1489.993 E(IMPR)=227.688 E(VDW )=635.779 E(ELEC)=-14347.217 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=40.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.829 E(kin)=54.183 temperature=4.216 | | Etotal =87.015 grad(E)=0.380 E(BOND)=46.127 E(ANGL)=38.081 | | E(DIHE)=9.041 E(IMPR)=13.578 E(VDW )=45.942 E(ELEC)=46.623 | | E(HARM)=0.000 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=3.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3505.655 E(kin)=5421.173 temperature=421.778 | | Etotal =-8926.828 grad(E)=32.457 E(BOND)=1770.528 E(ANGL)=1337.690 | | E(DIHE)=1487.149 E(IMPR)=200.310 E(VDW )=647.517 E(ELEC)=-14410.562 | | E(HARM)=0.000 E(CDIH)=4.624 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)=-3473.113 E(kin)=5470.073 temperature=425.582 | | Etotal =-8943.187 grad(E)=32.081 E(BOND)=1753.987 E(ANGL)=1308.274 | | E(DIHE)=1487.050 E(IMPR)=211.919 E(VDW )=648.119 E(ELEC)=-14396.937 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=39.719 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.106 E(kin)=46.204 temperature=3.595 | | Etotal =48.987 grad(E)=0.310 E(BOND)=42.490 E(ANGL)=28.012 | | E(DIHE)=7.091 E(IMPR)=8.074 E(VDW )=33.976 E(ELEC)=62.713 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=5.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3403.846 E(kin)=5484.962 temperature=426.741 | | Etotal =-8888.807 grad(E)=32.169 E(BOND)=1764.555 E(ANGL)=1324.567 | | E(DIHE)=1488.521 E(IMPR)=219.803 E(VDW )=641.949 E(ELEC)=-14372.077 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=39.944 | | 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 100 steps ----------------------- | E(kin)+E(total)=96.939 E(kin)=52.506 temperature=4.085 | | Etotal =89.122 grad(E)=0.358 E(BOND)=45.588 E(ANGL)=37.187 | | E(DIHE)=8.257 E(IMPR)=13.672 E(VDW )=40.873 E(ELEC)=60.592 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=4.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3556.165 E(kin)=5440.833 temperature=423.307 | | Etotal =-8996.999 grad(E)=32.418 E(BOND)=1754.748 E(ANGL)=1309.102 | | E(DIHE)=1482.671 E(IMPR)=203.071 E(VDW )=647.731 E(ELEC)=-14438.612 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=38.931 | | 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)=-3562.990 E(kin)=5469.806 temperature=425.561 | | Etotal =-9032.796 grad(E)=31.953 E(BOND)=1748.076 E(ANGL)=1295.309 | | E(DIHE)=1483.631 E(IMPR)=210.052 E(VDW )=638.995 E(ELEC)=-14457.346 | | E(HARM)=0.000 E(CDIH)=3.827 E(NCS )=0.000 E(NOE )=44.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.920 E(kin)=36.426 temperature=2.834 | | Etotal =46.526 grad(E)=0.295 E(BOND)=33.562 E(ANGL)=29.996 | | E(DIHE)=3.496 E(IMPR)=14.849 E(VDW )=23.644 E(ELEC)=47.317 | | E(HARM)=0.000 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=3.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3456.894 E(kin)=5479.910 temperature=426.348 | | Etotal =-8936.803 grad(E)=32.097 E(BOND)=1759.062 E(ANGL)=1314.814 | | E(DIHE)=1486.891 E(IMPR)=216.553 E(VDW )=640.964 E(ELEC)=-14400.500 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=41.517 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.231 E(kin)=48.283 temperature=3.757 | | Etotal =103.073 grad(E)=0.353 E(BOND)=42.677 E(ANGL)=37.578 | | E(DIHE)=7.405 E(IMPR)=14.807 E(VDW )=36.084 E(ELEC)=69.351 | | E(HARM)=0.000 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=4.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3634.562 E(kin)=5488.329 temperature=427.003 | | Etotal =-9122.892 grad(E)=31.967 E(BOND)=1737.065 E(ANGL)=1323.569 | | E(DIHE)=1486.170 E(IMPR)=227.731 E(VDW )=725.858 E(ELEC)=-14676.011 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=47.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3564.942 E(kin)=5473.238 temperature=425.828 | | Etotal =-9038.180 grad(E)=31.935 E(BOND)=1743.818 E(ANGL)=1320.804 | | E(DIHE)=1483.579 E(IMPR)=221.136 E(VDW )=661.900 E(ELEC)=-14513.049 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=39.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.845 E(kin)=41.069 temperature=3.195 | | Etotal =59.261 grad(E)=0.470 E(BOND)=31.487 E(ANGL)=33.834 | | E(DIHE)=6.050 E(IMPR)=8.456 E(VDW )=41.311 E(ELEC)=103.555 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=6.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3483.906 E(kin)=5478.242 temperature=426.218 | | Etotal =-8962.148 grad(E)=32.057 E(BOND)=1755.251 E(ANGL)=1316.312 | | E(DIHE)=1486.063 E(IMPR)=217.699 E(VDW )=646.198 E(ELEC)=-14428.637 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=40.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.194 E(kin)=46.674 temperature=3.631 | | Etotal =103.793 grad(E)=0.392 E(BOND)=40.711 E(ANGL)=36.769 | | E(DIHE)=7.234 E(IMPR)=13.647 E(VDW )=38.540 E(ELEC)=93.076 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=5.491 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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 4312 SELRPN: 532 atoms have been selected out of 4312 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 4312 SELRPN: 532 atoms have been selected out of 4312 SELRPN: 532 atoms have been selected out of 4312 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 62 atoms have been selected out of 4312 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : 0.04473 0.06296 0.03767 ang. mom. [amu A/ps] : -40135.21830 -91613.34349 -28510.35108 kin. ener. [Kcal/mol] : 1.90231 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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)=-3874.194 E(kin)=5150.737 temperature=400.737 | | Etotal =-9024.931 grad(E)=31.748 E(BOND)=1711.798 E(ANGL)=1355.704 | | E(DIHE)=1486.170 E(IMPR)=318.824 E(VDW )=725.858 E(ELEC)=-14676.011 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=47.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4126.069 E(kin)=5238.669 temperature=407.579 | | Etotal =-9364.738 grad(E)=30.790 E(BOND)=1638.854 E(ANGL)=1248.919 | | E(DIHE)=1488.272 E(IMPR)=234.633 E(VDW )=603.799 E(ELEC)=-14621.837 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=37.845 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4048.383 E(kin)=5173.836 temperature=402.534 | | Etotal =-9222.219 grad(E)=31.313 E(BOND)=1682.441 E(ANGL)=1300.812 | | E(DIHE)=1490.538 E(IMPR)=247.584 E(VDW )=677.488 E(ELEC)=-14666.307 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=41.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.852 E(kin)=35.977 temperature=2.799 | | Etotal =72.156 grad(E)=0.220 E(BOND)=31.350 E(ANGL)=29.994 | | E(DIHE)=5.530 E(IMPR)=22.711 E(VDW )=25.902 E(ELEC)=34.917 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=6.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4226.522 E(kin)=5216.254 temperature=405.835 | | Etotal =-9442.775 grad(E)=30.785 E(BOND)=1665.570 E(ANGL)=1241.022 | | E(DIHE)=1497.303 E(IMPR)=207.728 E(VDW )=744.860 E(ELEC)=-14833.368 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=30.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4187.501 E(kin)=5152.902 temperature=400.906 | | Etotal =-9340.403 grad(E)=31.108 E(BOND)=1666.756 E(ANGL)=1261.213 | | E(DIHE)=1493.113 E(IMPR)=224.984 E(VDW )=652.244 E(ELEC)=-14681.816 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=40.475 | | 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)=18.852 E(kin)=33.366 temperature=2.596 | | Etotal =36.348 grad(E)=0.245 E(BOND)=33.867 E(ANGL)=19.196 | | E(DIHE)=6.783 E(IMPR)=9.459 E(VDW )=54.386 E(ELEC)=69.593 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=4.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4117.942 E(kin)=5163.369 temperature=401.720 | | Etotal =-9281.311 grad(E)=31.211 E(BOND)=1674.599 E(ANGL)=1281.012 | | E(DIHE)=1491.826 E(IMPR)=236.284 E(VDW )=664.866 E(ELEC)=-14674.061 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=41.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=92.367 E(kin)=36.241 temperature=2.820 | | Etotal =82.193 grad(E)=0.255 E(BOND)=33.562 E(ANGL)=32.032 | | E(DIHE)=6.321 E(IMPR)=20.744 E(VDW )=44.426 E(ELEC)=55.600 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=5.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4339.861 E(kin)=5174.048 temperature=402.551 | | Etotal =-9513.910 grad(E)=30.875 E(BOND)=1638.435 E(ANGL)=1267.352 | | E(DIHE)=1481.889 E(IMPR)=218.957 E(VDW )=766.296 E(ELEC)=-14929.616 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=39.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4289.776 E(kin)=5155.213 temperature=401.086 | | Etotal =-9444.989 grad(E)=30.954 E(BOND)=1654.633 E(ANGL)=1265.756 | | E(DIHE)=1494.866 E(IMPR)=215.048 E(VDW )=745.519 E(ELEC)=-14863.745 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=39.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.952 E(kin)=29.969 temperature=2.332 | | Etotal =37.874 grad(E)=0.230 E(BOND)=32.355 E(ANGL)=28.268 | | E(DIHE)=5.844 E(IMPR)=8.116 E(VDW )=29.023 E(ELEC)=48.744 | | E(HARM)=0.000 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=7.014 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4175.220 E(kin)=5160.650 temperature=401.509 | | Etotal =-9335.870 grad(E)=31.125 E(BOND)=1667.944 E(ANGL)=1275.927 | | E(DIHE)=1492.839 E(IMPR)=229.205 E(VDW )=691.750 E(ELEC)=-14737.289 | | E(HARM)=0.000 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=40.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.611 E(kin)=34.493 temperature=2.684 | | Etotal =104.573 grad(E)=0.275 E(BOND)=34.474 E(ANGL)=31.657 | | E(DIHE)=6.330 E(IMPR)=20.225 E(VDW )=55.155 E(ELEC)=104.156 | | E(HARM)=0.000 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=6.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4374.583 E(kin)=5111.179 temperature=397.660 | | Etotal =-9485.761 grad(E)=31.121 E(BOND)=1671.600 E(ANGL)=1275.912 | | E(DIHE)=1477.916 E(IMPR)=206.842 E(VDW )=738.755 E(ELEC)=-14900.456 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=39.135 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4352.615 E(kin)=5144.436 temperature=400.247 | | Etotal =-9497.051 grad(E)=30.843 E(BOND)=1654.000 E(ANGL)=1255.448 | | E(DIHE)=1480.935 E(IMPR)=226.695 E(VDW )=745.282 E(ELEC)=-14902.558 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=40.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.622 E(kin)=34.895 temperature=2.715 | | Etotal =37.232 grad(E)=0.289 E(BOND)=27.616 E(ANGL)=23.594 | | E(DIHE)=6.317 E(IMPR)=12.453 E(VDW )=15.594 E(ELEC)=45.656 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=3.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4219.569 E(kin)=5156.597 temperature=401.193 | | Etotal =-9376.165 grad(E)=31.055 E(BOND)=1664.458 E(ANGL)=1270.807 | | E(DIHE)=1489.863 E(IMPR)=228.578 E(VDW )=705.133 E(ELEC)=-14778.607 | | E(HARM)=0.000 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=40.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.679 E(kin)=35.299 temperature=2.746 | | Etotal =115.841 grad(E)=0.304 E(BOND)=33.443 E(ANGL)=31.135 | | E(DIHE)=8.161 E(IMPR)=18.621 E(VDW )=53.663 E(ELEC)=117.383 | | E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=5.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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 4312 SELRPN: 532 atoms have been selected out of 4312 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 4312 SELRPN: 532 atoms have been selected out of 4312 SELRPN: 532 atoms have been selected out of 4312 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 62 atoms have been selected out of 4312 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : -0.03990 -0.05353 0.02169 ang. mom. [amu A/ps] : -71611.62961-125355.27142 128837.88517 kin. ener. [Kcal/mol] : 1.26969 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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)=-4498.587 E(kin)=4894.673 temperature=380.815 | | Etotal =-9393.260 grad(E)=30.994 E(BOND)=1650.037 E(ANGL)=1307.240 | | E(DIHE)=1477.916 E(IMPR)=289.579 E(VDW )=738.755 E(ELEC)=-14900.456 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=39.135 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4966.590 E(kin)=4792.176 temperature=372.841 | | Etotal =-9758.766 grad(E)=30.281 E(BOND)=1571.571 E(ANGL)=1194.973 | | E(DIHE)=1486.579 E(IMPR)=203.657 E(VDW )=733.636 E(ELEC)=-14987.360 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=34.931 | | 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)=-4813.966 E(kin)=4875.974 temperature=379.360 | | Etotal =-9689.941 grad(E)=30.061 E(BOND)=1617.224 E(ANGL)=1199.094 | | E(DIHE)=1482.153 E(IMPR)=239.351 E(VDW )=751.926 E(ELEC)=-15026.671 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=43.732 | | 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)=141.960 E(kin)=46.567 temperature=3.623 | | Etotal =114.558 grad(E)=0.423 E(BOND)=31.212 E(ANGL)=39.604 | | E(DIHE)=10.091 E(IMPR)=15.733 E(VDW )=15.287 E(ELEC)=72.067 | | E(HARM)=0.000 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=7.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5075.875 E(kin)=4809.591 temperature=374.196 | | Etotal =-9885.466 grad(E)=30.028 E(BOND)=1603.587 E(ANGL)=1172.369 | | E(DIHE)=1493.422 E(IMPR)=218.372 E(VDW )=749.261 E(ELEC)=-15163.504 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=37.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4985.671 E(kin)=4833.409 temperature=376.049 | | Etotal =-9819.081 grad(E)=29.773 E(BOND)=1594.398 E(ANGL)=1157.085 | | E(DIHE)=1495.446 E(IMPR)=215.296 E(VDW )=775.507 E(ELEC)=-15098.392 | | E(HARM)=0.000 E(CDIH)=3.135 E(NCS )=0.000 E(NOE )=38.446 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.679 E(kin)=36.029 temperature=2.803 | | Etotal =62.198 grad(E)=0.339 E(BOND)=30.326 E(ANGL)=36.221 | | E(DIHE)=4.743 E(IMPR)=8.884 E(VDW )=21.885 E(ELEC)=43.160 | | E(HARM)=0.000 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=7.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4899.819 E(kin)=4854.692 temperature=377.704 | | Etotal =-9754.511 grad(E)=29.917 E(BOND)=1605.811 E(ANGL)=1178.090 | | E(DIHE)=1488.799 E(IMPR)=227.323 E(VDW )=763.717 E(ELEC)=-15062.532 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=41.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.183 E(kin)=46.757 temperature=3.638 | | Etotal =112.541 grad(E)=0.409 E(BOND)=32.821 E(ANGL)=43.375 | | E(DIHE)=10.312 E(IMPR)=17.547 E(VDW )=22.256 E(ELEC)=69.384 | | E(HARM)=0.000 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=7.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5190.567 E(kin)=4826.629 temperature=375.521 | | Etotal =-10017.196 grad(E)=29.331 E(BOND)=1569.344 E(ANGL)=1159.098 | | E(DIHE)=1506.839 E(IMPR)=216.727 E(VDW )=841.861 E(ELEC)=-15353.146 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=39.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5156.850 E(kin)=4834.022 temperature=376.096 | | Etotal =-9990.872 grad(E)=29.509 E(BOND)=1580.250 E(ANGL)=1163.291 | | E(DIHE)=1498.696 E(IMPR)=210.126 E(VDW )=799.208 E(ELEC)=-15288.563 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=42.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.823 E(kin)=31.346 temperature=2.439 | | Etotal =36.697 grad(E)=0.348 E(BOND)=32.036 E(ANGL)=29.555 | | E(DIHE)=4.710 E(IMPR)=6.257 E(VDW )=28.674 E(ELEC)=48.913 | | E(HARM)=0.000 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=6.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4985.496 E(kin)=4847.802 temperature=377.168 | | Etotal =-9833.298 grad(E)=29.781 E(BOND)=1597.291 E(ANGL)=1173.157 | | E(DIHE)=1492.098 E(IMPR)=221.591 E(VDW )=775.547 E(ELEC)=-15137.875 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=41.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.866 E(kin)=43.358 temperature=3.373 | | Etotal =145.970 grad(E)=0.435 E(BOND)=34.719 E(ANGL)=39.926 | | E(DIHE)=10.003 E(IMPR)=16.853 E(VDW )=29.736 E(ELEC)=123.937 | | E(HARM)=0.000 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=7.454 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 481858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5159.386 E(kin)=4902.514 temperature=381.425 | | Etotal =-10061.899 grad(E)=29.071 E(BOND)=1560.531 E(ANGL)=1136.083 | | E(DIHE)=1509.832 E(IMPR)=203.284 E(VDW )=835.340 E(ELEC)=-15357.952 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=45.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5170.739 E(kin)=4817.061 temperature=374.777 | | Etotal =-9987.801 grad(E)=29.510 E(BOND)=1583.231 E(ANGL)=1176.117 | | E(DIHE)=1507.487 E(IMPR)=209.225 E(VDW )=846.053 E(ELEC)=-15351.764 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=38.475 | | 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)=22.103 E(kin)=37.951 temperature=2.953 | | Etotal =43.174 grad(E)=0.417 E(BOND)=23.962 E(ANGL)=31.527 | | E(DIHE)=4.959 E(IMPR)=14.104 E(VDW )=15.590 E(ELEC)=26.076 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=5.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5031.807 E(kin)=4840.117 temperature=376.570 | | Etotal =-9871.924 grad(E)=29.713 E(BOND)=1593.776 E(ANGL)=1173.897 | | E(DIHE)=1495.945 E(IMPR)=218.499 E(VDW )=793.174 E(ELEC)=-15191.348 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=40.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.139 E(kin)=44.127 temperature=3.433 | | Etotal =144.645 grad(E)=0.446 E(BOND)=32.934 E(ANGL)=38.022 | | E(DIHE)=11.207 E(IMPR)=17.071 E(VDW )=40.694 E(ELEC)=142.366 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=7.105 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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 4312 SELRPN: 532 atoms have been selected out of 4312 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 4312 SELRPN: 532 atoms have been selected out of 4312 SELRPN: 532 atoms have been selected out of 4312 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 62 atoms have been selected out of 4312 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : -0.00265 -0.03271 -0.00856 ang. mom. [amu A/ps] : 19768.81975 -64481.90610 -3706.06959 kin. ener. [Kcal/mol] : 0.29644 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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)=-5394.335 E(kin)=4576.697 temperature=356.076 | | Etotal =-9971.031 grad(E)=28.998 E(BOND)=1540.903 E(ANGL)=1165.265 | | E(DIHE)=1509.832 E(IMPR)=284.597 E(VDW )=835.340 E(ELEC)=-15357.952 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=45.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5808.100 E(kin)=4545.343 temperature=353.636 | | Etotal =-10353.443 grad(E)=28.349 E(BOND)=1494.815 E(ANGL)=1101.900 | | E(DIHE)=1520.316 E(IMPR)=192.930 E(VDW )=815.572 E(ELEC)=-15530.238 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=49.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5672.976 E(kin)=4549.251 temperature=353.941 | | Etotal =-10222.227 grad(E)=28.593 E(BOND)=1546.733 E(ANGL)=1111.375 | | E(DIHE)=1514.593 E(IMPR)=232.126 E(VDW )=805.999 E(ELEC)=-15479.518 | | E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=42.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.074 E(kin)=38.871 temperature=3.024 | | Etotal =89.479 grad(E)=0.240 E(BOND)=34.583 E(ANGL)=27.702 | | E(DIHE)=6.181 E(IMPR)=24.929 E(VDW )=9.753 E(ELEC)=38.703 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=3.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5933.801 E(kin)=4504.265 temperature=350.441 | | Etotal =-10438.066 grad(E)=28.274 E(BOND)=1505.582 E(ANGL)=1064.353 | | E(DIHE)=1494.924 E(IMPR)=195.633 E(VDW )=902.484 E(ELEC)=-15641.061 | | E(HARM)=0.000 E(CDIH)=8.650 E(NCS )=0.000 E(NOE )=31.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5898.393 E(kin)=4513.070 temperature=351.126 | | Etotal =-10411.463 grad(E)=28.234 E(BOND)=1523.484 E(ANGL)=1077.447 | | E(DIHE)=1496.797 E(IMPR)=211.727 E(VDW )=849.009 E(ELEC)=-15617.021 | | E(HARM)=0.000 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=43.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.612 E(kin)=24.203 temperature=1.883 | | Etotal =25.042 grad(E)=0.182 E(BOND)=22.421 E(ANGL)=18.340 | | E(DIHE)=7.335 E(IMPR)=11.277 E(VDW )=24.076 E(ELEC)=33.343 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=7.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5785.685 E(kin)=4531.160 temperature=352.533 | | Etotal =-10316.845 grad(E)=28.414 E(BOND)=1535.109 E(ANGL)=1094.411 | | E(DIHE)=1505.695 E(IMPR)=221.926 E(VDW )=827.504 E(ELEC)=-15548.269 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=43.258 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.716 E(kin)=37.090 temperature=2.886 | | Etotal =115.193 grad(E)=0.278 E(BOND)=31.377 E(ANGL)=28.976 | | E(DIHE)=11.188 E(IMPR)=21.871 E(VDW )=28.282 E(ELEC)=77.663 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=5.846 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5995.532 E(kin)=4541.908 temperature=353.369 | | Etotal =-10537.440 grad(E)=27.805 E(BOND)=1472.823 E(ANGL)=1057.704 | | E(DIHE)=1483.363 E(IMPR)=191.267 E(VDW )=906.458 E(ELEC)=-15696.684 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=44.627 | | 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)=-5953.813 E(kin)=4506.792 temperature=350.637 | | Etotal =-10460.605 grad(E)=28.153 E(BOND)=1520.791 E(ANGL)=1059.742 | | E(DIHE)=1493.085 E(IMPR)=199.010 E(VDW )=885.527 E(ELEC)=-15660.394 | | E(HARM)=0.000 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=38.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.254 E(kin)=19.629 temperature=1.527 | | Etotal =30.737 grad(E)=0.115 E(BOND)=27.244 E(ANGL)=17.694 | | E(DIHE)=10.200 E(IMPR)=7.586 E(VDW )=24.491 E(ELEC)=29.992 | | E(HARM)=0.000 E(CDIH)=1.685 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)=-5841.727 E(kin)=4523.038 temperature=351.901 | | Etotal =-10364.765 grad(E)=28.327 E(BOND)=1530.336 E(ANGL)=1082.854 | | E(DIHE)=1501.491 E(IMPR)=214.287 E(VDW )=846.845 E(ELEC)=-15585.644 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=41.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.738 E(kin)=34.315 temperature=2.670 | | Etotal =117.277 grad(E)=0.267 E(BOND)=30.811 E(ANGL)=30.516 | | E(DIHE)=12.388 E(IMPR)=21.326 E(VDW )=38.488 E(ELEC)=84.349 | | E(HARM)=0.000 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=5.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6038.383 E(kin)=4465.549 temperature=347.428 | | Etotal =-10503.933 grad(E)=28.033 E(BOND)=1512.202 E(ANGL)=1096.646 | | E(DIHE)=1504.338 E(IMPR)=208.379 E(VDW )=867.255 E(ELEC)=-15728.835 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=33.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6002.058 E(kin)=4501.923 temperature=350.258 | | Etotal =-10503.981 grad(E)=28.063 E(BOND)=1512.286 E(ANGL)=1057.927 | | E(DIHE)=1494.014 E(IMPR)=211.606 E(VDW )=924.945 E(ELEC)=-15746.844 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=38.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.309 E(kin)=26.864 temperature=2.090 | | Etotal =34.245 grad(E)=0.195 E(BOND)=27.268 E(ANGL)=18.115 | | E(DIHE)=5.662 E(IMPR)=12.214 E(VDW )=26.995 E(ELEC)=31.670 | | E(HARM)=0.000 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=7.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5881.810 E(kin)=4517.759 temperature=351.490 | | Etotal =-10399.569 grad(E)=28.261 E(BOND)=1525.824 E(ANGL)=1076.623 | | E(DIHE)=1499.622 E(IMPR)=213.617 E(VDW )=866.370 E(ELEC)=-15625.944 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=41.003 | | 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 200 steps ----------------------- | E(kin)+E(total)=140.673 E(kin)=33.869 temperature=2.635 | | Etotal =119.342 grad(E)=0.276 E(BOND)=30.967 E(ANGL)=29.949 | | E(DIHE)=11.558 E(IMPR)=19.487 E(VDW )=49.364 E(ELEC)=102.269 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=6.138 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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 4312 SELRPN: 532 atoms have been selected out of 4312 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 4312 SELRPN: 532 atoms have been selected out of 4312 SELRPN: 532 atoms have been selected out of 4312 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 62 atoms have been selected out of 4312 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : 0.06162 0.06229 -0.01155 ang. mom. [amu A/ps] : 7134.83833 -4022.18027 137904.33330 kin. ener. [Kcal/mol] : 2.01253 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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)=-6218.294 E(kin)=4187.750 temperature=325.815 | | Etotal =-10406.044 grad(E)=28.095 E(BOND)=1496.463 E(ANGL)=1126.923 | | E(DIHE)=1504.338 E(IMPR)=291.730 E(VDW )=867.255 E(ELEC)=-15728.835 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=33.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6608.577 E(kin)=4221.056 temperature=328.406 | | Etotal =-10829.634 grad(E)=27.381 E(BOND)=1428.097 E(ANGL)=1010.474 | | E(DIHE)=1493.692 E(IMPR)=207.949 E(VDW )=833.932 E(ELEC)=-15844.028 | | E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=38.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6463.883 E(kin)=4226.157 temperature=328.803 | | Etotal =-10690.040 grad(E)=27.583 E(BOND)=1468.879 E(ANGL)=1024.046 | | E(DIHE)=1496.430 E(IMPR)=217.113 E(VDW )=876.149 E(ELEC)=-15814.467 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=38.939 | | 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 50 steps ----------------------- | E(kin)+E(total)=114.648 E(kin)=37.231 temperature=2.897 | | Etotal =96.029 grad(E)=0.240 E(BOND)=31.943 E(ANGL)=31.545 | | E(DIHE)=3.623 E(IMPR)=15.826 E(VDW )=27.065 E(ELEC)=50.298 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=3.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6657.211 E(kin)=4176.434 temperature=324.935 | | Etotal =-10833.645 grad(E)=27.471 E(BOND)=1422.345 E(ANGL)=1008.796 | | E(DIHE)=1497.899 E(IMPR)=199.752 E(VDW )=854.452 E(ELEC)=-15865.321 | | E(HARM)=0.000 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=46.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6640.585 E(kin)=4182.448 temperature=325.403 | | Etotal =-10823.033 grad(E)=27.298 E(BOND)=1446.560 E(ANGL)=988.099 | | E(DIHE)=1501.911 E(IMPR)=196.383 E(VDW )=836.885 E(ELEC)=-15833.259 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=37.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.803 E(kin)=26.019 temperature=2.024 | | Etotal =26.319 grad(E)=0.225 E(BOND)=30.017 E(ANGL)=20.994 | | E(DIHE)=5.566 E(IMPR)=11.497 E(VDW )=13.888 E(ELEC)=34.102 | | E(HARM)=0.000 E(CDIH)=1.272 E(NCS )=0.000 E(NOE )=3.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6552.234 E(kin)=4204.303 temperature=327.103 | | Etotal =-10756.537 grad(E)=27.441 E(BOND)=1457.720 E(ANGL)=1006.073 | | E(DIHE)=1499.170 E(IMPR)=206.748 E(VDW )=856.517 E(ELEC)=-15823.863 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=38.371 | | 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 100 steps ----------------------- | E(kin)+E(total)=120.070 E(kin)=38.848 temperature=3.022 | | Etotal =96.845 grad(E)=0.272 E(BOND)=32.943 E(ANGL)=32.264 | | E(DIHE)=5.437 E(IMPR)=17.284 E(VDW )=29.122 E(ELEC)=43.985 | | E(HARM)=0.000 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=3.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6807.783 E(kin)=4193.285 temperature=326.246 | | Etotal =-11001.068 grad(E)=26.747 E(BOND)=1408.300 E(ANGL)=944.934 | | E(DIHE)=1501.167 E(IMPR)=214.296 E(VDW )=1049.031 E(ELEC)=-16167.224 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=47.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6737.712 E(kin)=4195.649 temperature=326.430 | | Etotal =-10933.361 grad(E)=27.133 E(BOND)=1443.262 E(ANGL)=979.309 | | E(DIHE)=1493.709 E(IMPR)=201.225 E(VDW )=951.913 E(ELEC)=-16053.117 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=46.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.430 E(kin)=30.921 temperature=2.406 | | Etotal =59.838 grad(E)=0.337 E(BOND)=22.778 E(ANGL)=25.287 | | E(DIHE)=4.517 E(IMPR)=7.610 E(VDW )=49.607 E(ELEC)=93.255 | | E(HARM)=0.000 E(CDIH)=2.038 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6614.060 E(kin)=4201.418 temperature=326.878 | | Etotal =-10815.478 grad(E)=27.338 E(BOND)=1452.900 E(ANGL)=997.151 | | E(DIHE)=1497.350 E(IMPR)=204.907 E(VDW )=888.316 E(ELEC)=-15900.281 | | E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=41.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.936 E(kin)=36.626 temperature=2.850 | | Etotal =119.976 grad(E)=0.329 E(BOND)=30.707 E(ANGL)=32.654 | | E(DIHE)=5.757 E(IMPR)=15.008 E(VDW )=58.378 E(ELEC)=125.968 | | E(HARM)=0.000 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=5.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6786.217 E(kin)=4209.349 temperature=327.495 | | Etotal =-10995.566 grad(E)=26.398 E(BOND)=1425.740 E(ANGL)=975.214 | | E(DIHE)=1501.566 E(IMPR)=198.628 E(VDW )=969.179 E(ELEC)=-16111.589 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=43.799 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6757.175 E(kin)=4174.326 temperature=324.771 | | Etotal =-10931.501 grad(E)=27.115 E(BOND)=1447.268 E(ANGL)=998.491 | | E(DIHE)=1499.554 E(IMPR)=207.016 E(VDW )=1055.153 E(ELEC)=-16183.375 | | E(HARM)=0.000 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=41.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.896 E(kin)=38.205 temperature=2.972 | | Etotal =42.425 grad(E)=0.453 E(BOND)=22.354 E(ANGL)=27.793 | | E(DIHE)=4.582 E(IMPR)=8.275 E(VDW )=42.299 E(ELEC)=31.400 | | E(HARM)=0.000 E(CDIH)=1.191 E(NCS )=0.000 E(NOE )=5.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6649.839 E(kin)=4194.645 temperature=326.351 | | Etotal =-10844.484 grad(E)=27.282 E(BOND)=1451.492 E(ANGL)=997.486 | | E(DIHE)=1497.901 E(IMPR)=205.434 E(VDW )=930.025 E(ELEC)=-15971.054 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=41.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.857 E(kin)=38.841 temperature=3.022 | | Etotal =117.344 grad(E)=0.377 E(BOND)=28.949 E(ANGL)=31.514 | | E(DIHE)=5.569 E(IMPR)=13.671 E(VDW )=90.677 E(ELEC)=164.846 | | E(HARM)=0.000 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=5.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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 4312 SELRPN: 532 atoms have been selected out of 4312 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 4312 SELRPN: 532 atoms have been selected out of 4312 SELRPN: 532 atoms have been selected out of 4312 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 62 atoms have been selected out of 4312 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : 0.02878 -0.07948 0.03238 ang. mom. [amu A/ps] :-259046.20880 49074.91914 1117.60636 kin. ener. [Kcal/mol] : 2.11100 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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)=-7090.022 E(kin)=3816.660 temperature=296.944 | | Etotal =-10906.682 grad(E)=26.534 E(BOND)=1408.994 E(ANGL)=1002.745 | | E(DIHE)=1501.566 E(IMPR)=276.727 E(VDW )=969.179 E(ELEC)=-16111.589 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=43.799 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 492664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7404.661 E(kin)=3897.999 temperature=303.272 | | Etotal =-11302.660 grad(E)=26.180 E(BOND)=1414.629 E(ANGL)=949.654 | | E(DIHE)=1481.870 E(IMPR)=196.974 E(VDW )=955.312 E(ELEC)=-16356.162 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=52.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7259.569 E(kin)=3896.829 temperature=303.181 | | Etotal =-11156.398 grad(E)=26.280 E(BOND)=1404.059 E(ANGL)=953.189 | | E(DIHE)=1500.272 E(IMPR)=218.562 E(VDW )=966.731 E(ELEC)=-16245.553 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=44.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.022 E(kin)=37.317 temperature=2.903 | | Etotal =97.114 grad(E)=0.275 E(BOND)=25.943 E(ANGL)=22.140 | | E(DIHE)=8.838 E(IMPR)=12.487 E(VDW )=15.958 E(ELEC)=71.987 | | E(HARM)=0.000 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=5.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7503.750 E(kin)=3832.026 temperature=298.139 | | Etotal =-11335.776 grad(E)=26.399 E(BOND)=1392.526 E(ANGL)=938.315 | | E(DIHE)=1497.069 E(IMPR)=201.057 E(VDW )=1027.196 E(ELEC)=-16442.187 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=46.690 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7477.706 E(kin)=3867.155 temperature=300.872 | | Etotal =-11344.861 grad(E)=25.952 E(BOND)=1382.688 E(ANGL)=918.907 | | E(DIHE)=1494.984 E(IMPR)=201.576 E(VDW )=1010.430 E(ELEC)=-16401.982 | | E(HARM)=0.000 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=46.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.672 E(kin)=27.572 temperature=2.145 | | Etotal =33.583 grad(E)=0.354 E(BOND)=20.210 E(ANGL)=25.855 | | E(DIHE)=6.163 E(IMPR)=7.844 E(VDW )=18.983 E(ELEC)=24.026 | | E(HARM)=0.000 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=2.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7368.638 E(kin)=3881.992 temperature=302.026 | | Etotal =-11250.630 grad(E)=26.116 E(BOND)=1393.373 E(ANGL)=936.048 | | E(DIHE)=1497.628 E(IMPR)=210.069 E(VDW )=988.581 E(ELEC)=-16323.768 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=45.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.702 E(kin)=36.007 temperature=2.801 | | Etotal =118.992 grad(E)=0.357 E(BOND)=25.591 E(ANGL)=29.549 | | E(DIHE)=8.064 E(IMPR)=13.448 E(VDW )=28.016 E(ELEC)=94.853 | | E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=4.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7592.937 E(kin)=3861.896 temperature=300.463 | | Etotal =-11454.833 grad(E)=25.581 E(BOND)=1372.489 E(ANGL)=933.574 | | E(DIHE)=1502.229 E(IMPR)=198.319 E(VDW )=994.209 E(ELEC)=-16508.303 | | E(HARM)=0.000 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=51.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7550.765 E(kin)=3866.983 temperature=300.859 | | Etotal =-11417.748 grad(E)=25.819 E(BOND)=1369.700 E(ANGL)=920.492 | | E(DIHE)=1503.117 E(IMPR)=203.013 E(VDW )=1000.342 E(ELEC)=-16458.113 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=40.865 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.423 E(kin)=35.173 temperature=2.736 | | Etotal =42.652 grad(E)=0.491 E(BOND)=17.122 E(ANGL)=27.797 | | E(DIHE)=4.601 E(IMPR)=6.983 E(VDW )=13.887 E(ELEC)=24.805 | | E(HARM)=0.000 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=5.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7429.347 E(kin)=3876.989 temperature=301.637 | | Etotal =-11306.336 grad(E)=26.017 E(BOND)=1385.482 E(ANGL)=930.863 | | E(DIHE)=1499.458 E(IMPR)=207.717 E(VDW )=992.501 E(ELEC)=-16368.549 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=43.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.632 E(kin)=36.425 temperature=2.834 | | Etotal =127.484 grad(E)=0.430 E(BOND)=25.668 E(ANGL)=29.891 | | E(DIHE)=7.557 E(IMPR)=12.161 E(VDW )=24.865 E(ELEC)=101.064 | | E(HARM)=0.000 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=5.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7598.354 E(kin)=3870.431 temperature=301.127 | | Etotal =-11468.786 grad(E)=25.283 E(BOND)=1395.004 E(ANGL)=915.231 | | E(DIHE)=1492.679 E(IMPR)=192.153 E(VDW )=1099.803 E(ELEC)=-16620.996 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=54.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7584.605 E(kin)=3856.138 temperature=300.015 | | Etotal =-11440.744 grad(E)=25.775 E(BOND)=1376.424 E(ANGL)=922.640 | | E(DIHE)=1504.540 E(IMPR)=202.945 E(VDW )=1054.804 E(ELEC)=-16549.781 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=45.200 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.960 E(kin)=33.637 temperature=2.617 | | Etotal =35.856 grad(E)=0.449 E(BOND)=20.563 E(ANGL)=28.158 | | E(DIHE)=7.967 E(IMPR)=8.681 E(VDW )=27.311 E(ELEC)=36.992 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=8.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7468.161 E(kin)=3871.776 temperature=301.232 | | Etotal =-11339.938 grad(E)=25.957 E(BOND)=1383.217 E(ANGL)=928.807 | | E(DIHE)=1500.728 E(IMPR)=206.524 E(VDW )=1008.077 E(ELEC)=-16413.857 | | E(HARM)=0.000 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=44.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.955 E(kin)=36.871 temperature=2.869 | | Etotal =126.086 grad(E)=0.447 E(BOND)=24.804 E(ANGL)=29.681 | | E(DIHE)=7.971 E(IMPR)=11.577 E(VDW )=37.121 E(ELEC)=119.000 | | E(HARM)=0.000 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=6.093 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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 4312 SELRPN: 532 atoms have been selected out of 4312 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 4312 SELRPN: 532 atoms have been selected out of 4312 SELRPN: 532 atoms have been selected out of 4312 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 62 atoms have been selected out of 4312 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : -0.03210 -0.01458 -0.02683 ang. mom. [amu A/ps] : 195371.52259 -25849.79929 95176.93028 kin. ener. [Kcal/mol] : 0.50572 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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)=-7827.300 E(kin)=3567.621 temperature=277.568 | | Etotal =-11394.921 grad(E)=25.456 E(BOND)=1379.408 E(ANGL)=942.900 | | E(DIHE)=1492.679 E(IMPR)=253.945 E(VDW )=1099.803 E(ELEC)=-16620.996 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=54.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8200.214 E(kin)=3550.070 temperature=276.202 | | Etotal =-11750.284 grad(E)=24.754 E(BOND)=1307.410 E(ANGL)=867.000 | | E(DIHE)=1505.421 E(IMPR)=203.430 E(VDW )=939.692 E(ELEC)=-16628.125 | | E(HARM)=0.000 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=52.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8061.422 E(kin)=3579.813 temperature=278.516 | | Etotal =-11641.235 grad(E)=25.269 E(BOND)=1324.503 E(ANGL)=890.536 | | E(DIHE)=1505.762 E(IMPR)=202.752 E(VDW )=1011.047 E(ELEC)=-16627.533 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=50.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.942 E(kin)=37.569 temperature=2.923 | | Etotal =98.329 grad(E)=0.377 E(BOND)=28.079 E(ANGL)=33.989 | | E(DIHE)=6.935 E(IMPR)=13.424 E(VDW )=37.112 E(ELEC)=36.547 | | E(HARM)=0.000 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=9.890 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 498725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8336.202 E(kin)=3559.481 temperature=276.934 | | Etotal =-11895.683 grad(E)=24.693 E(BOND)=1279.900 E(ANGL)=838.043 | | E(DIHE)=1491.070 E(IMPR)=191.654 E(VDW )=1046.000 E(ELEC)=-16783.958 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=39.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8274.016 E(kin)=3552.136 temperature=276.363 | | Etotal =-11826.151 grad(E)=24.895 E(BOND)=1302.151 E(ANGL)=869.788 | | E(DIHE)=1502.450 E(IMPR)=187.782 E(VDW )=973.886 E(ELEC)=-16711.891 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=46.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.897 E(kin)=24.709 temperature=1.922 | | Etotal =52.758 grad(E)=0.298 E(BOND)=24.735 E(ANGL)=20.444 | | E(DIHE)=5.583 E(IMPR)=9.149 E(VDW )=45.216 E(ELEC)=91.442 | | E(HARM)=0.000 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=4.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8167.719 E(kin)=3565.974 temperature=277.440 | | Etotal =-11733.693 grad(E)=25.082 E(BOND)=1313.327 E(ANGL)=880.162 | | E(DIHE)=1504.106 E(IMPR)=195.267 E(VDW )=992.466 E(ELEC)=-16669.712 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=48.381 | | 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 100 steps ----------------------- | E(kin)+E(total)=138.799 E(kin)=34.677 temperature=2.698 | | Etotal =121.551 grad(E)=0.388 E(BOND)=28.723 E(ANGL)=29.904 | | E(DIHE)=6.510 E(IMPR)=13.711 E(VDW )=45.345 E(ELEC)=81.411 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=7.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8353.485 E(kin)=3554.665 temperature=276.560 | | Etotal =-11908.149 grad(E)=25.081 E(BOND)=1273.731 E(ANGL)=862.102 | | E(DIHE)=1488.186 E(IMPR)=189.071 E(VDW )=1086.276 E(ELEC)=-16869.401 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=58.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8351.667 E(kin)=3537.373 temperature=275.214 | | Etotal =-11889.040 grad(E)=24.756 E(BOND)=1292.055 E(ANGL)=857.376 | | E(DIHE)=1489.983 E(IMPR)=191.601 E(VDW )=1038.909 E(ELEC)=-16815.106 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=53.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.904 E(kin)=26.817 temperature=2.086 | | Etotal =27.587 grad(E)=0.305 E(BOND)=20.069 E(ANGL)=17.269 | | E(DIHE)=4.466 E(IMPR)=7.251 E(VDW )=15.357 E(ELEC)=32.581 | | E(HARM)=0.000 E(CDIH)=0.886 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8229.035 E(kin)=3556.440 temperature=276.698 | | Etotal =-11785.475 grad(E)=24.973 E(BOND)=1306.237 E(ANGL)=872.567 | | E(DIHE)=1499.399 E(IMPR)=194.045 E(VDW )=1007.947 E(ELEC)=-16718.177 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=50.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.837 E(kin)=34.974 temperature=2.721 | | Etotal =124.363 grad(E)=0.394 E(BOND)=28.015 E(ANGL)=28.477 | | E(DIHE)=8.901 E(IMPR)=12.076 E(VDW )=43.917 E(ELEC)=97.314 | | E(HARM)=0.000 E(CDIH)=1.371 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 503934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8485.258 E(kin)=3513.821 temperature=273.382 | | Etotal =-11999.079 grad(E)=24.721 E(BOND)=1291.927 E(ANGL)=892.578 | | E(DIHE)=1491.951 E(IMPR)=184.440 E(VDW )=1149.366 E(ELEC)=-17054.791 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=42.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8437.607 E(kin)=3549.578 temperature=276.164 | | Etotal =-11987.186 grad(E)=24.622 E(BOND)=1300.664 E(ANGL)=863.613 | | E(DIHE)=1491.073 E(IMPR)=187.790 E(VDW )=1183.110 E(ELEC)=-17062.606 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=47.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.301 E(kin)=27.741 temperature=2.158 | | Etotal =37.890 grad(E)=0.276 E(BOND)=20.418 E(ANGL)=19.824 | | E(DIHE)=4.929 E(IMPR)=10.528 E(VDW )=45.721 E(ELEC)=70.035 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=4.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8281.178 E(kin)=3554.725 temperature=276.564 | | Etotal =-11835.903 grad(E)=24.886 E(BOND)=1304.844 E(ANGL)=870.328 | | E(DIHE)=1497.317 E(IMPR)=192.481 E(VDW )=1051.738 E(ELEC)=-16804.284 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=49.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.233 E(kin)=33.445 temperature=2.602 | | Etotal =139.955 grad(E)=0.398 E(BOND)=26.432 E(ANGL)=26.861 | | E(DIHE)=8.859 E(IMPR)=12.018 E(VDW )=87.875 E(ELEC)=174.849 | | E(HARM)=0.000 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=7.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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 4312 SELRPN: 532 atoms have been selected out of 4312 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 4312 SELRPN: 532 atoms have been selected out of 4312 SELRPN: 532 atoms have been selected out of 4312 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 62 atoms have been selected out of 4312 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : 0.01526 0.00137 -0.02935 ang. mom. [amu A/ps] : 12663.83966 3490.59048 24443.66784 kin. ener. [Kcal/mol] : 0.28245 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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)=-8700.564 E(kin)=3224.635 temperature=250.883 | | Etotal =-11925.200 grad(E)=25.074 E(BOND)=1276.451 E(ANGL)=920.279 | | E(DIHE)=1491.951 E(IMPR)=246.094 E(VDW )=1149.366 E(ELEC)=-17054.791 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=42.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9073.330 E(kin)=3236.745 temperature=251.825 | | Etotal =-12310.074 grad(E)=23.861 E(BOND)=1235.436 E(ANGL)=795.679 | | E(DIHE)=1497.838 E(IMPR)=175.928 E(VDW )=1141.464 E(ELEC)=-17212.762 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=52.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8929.140 E(kin)=3258.809 temperature=253.542 | | Etotal =-12187.949 grad(E)=24.284 E(BOND)=1251.992 E(ANGL)=851.705 | | E(DIHE)=1492.708 E(IMPR)=191.317 E(VDW )=1132.394 E(ELEC)=-17161.010 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=50.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.870 E(kin)=29.843 temperature=2.322 | | Etotal =97.844 grad(E)=0.277 E(BOND)=27.125 E(ANGL)=32.678 | | E(DIHE)=3.625 E(IMPR)=11.889 E(VDW )=11.932 E(ELEC)=63.381 | | E(HARM)=0.000 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=4.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9117.545 E(kin)=3240.317 temperature=252.103 | | Etotal =-12357.863 grad(E)=23.711 E(BOND)=1159.566 E(ANGL)=815.959 | | E(DIHE)=1504.629 E(IMPR)=171.911 E(VDW )=1073.296 E(ELEC)=-17133.407 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=47.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9097.584 E(kin)=3218.665 temperature=250.418 | | Etotal =-12316.249 grad(E)=23.963 E(BOND)=1228.539 E(ANGL)=814.431 | | E(DIHE)=1497.301 E(IMPR)=177.579 E(VDW )=1116.053 E(ELEC)=-17205.539 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=52.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.648 E(kin)=22.658 temperature=1.763 | | Etotal =29.355 grad(E)=0.123 E(BOND)=30.041 E(ANGL)=19.047 | | E(DIHE)=3.237 E(IMPR)=6.980 E(VDW )=22.895 E(ELEC)=34.658 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=4.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9013.362 E(kin)=3238.737 temperature=251.980 | | Etotal =-12252.099 grad(E)=24.123 E(BOND)=1240.265 E(ANGL)=833.068 | | E(DIHE)=1495.004 E(IMPR)=184.448 E(VDW )=1124.224 E(ELEC)=-17183.275 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=51.605 | | 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 100 steps ----------------------- | E(kin)+E(total)=117.520 E(kin)=33.240 temperature=2.586 | | Etotal =96.606 grad(E)=0.268 E(BOND)=30.929 E(ANGL)=32.598 | | E(DIHE)=4.134 E(IMPR)=11.925 E(VDW )=20.001 E(ELEC)=55.721 | | E(HARM)=0.000 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=4.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9153.018 E(kin)=3225.164 temperature=250.924 | | Etotal =-12378.181 grad(E)=23.723 E(BOND)=1190.628 E(ANGL)=810.660 | | E(DIHE)=1514.219 E(IMPR)=189.663 E(VDW )=1127.777 E(ELEC)=-17255.912 | | E(HARM)=0.000 E(CDIH)=1.276 E(NCS )=0.000 E(NOE )=43.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9108.189 E(kin)=3217.346 temperature=250.316 | | Etotal =-12325.535 grad(E)=23.936 E(BOND)=1232.198 E(ANGL)=813.923 | | E(DIHE)=1509.187 E(IMPR)=181.561 E(VDW )=1132.670 E(ELEC)=-17249.022 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=51.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.615 E(kin)=20.219 temperature=1.573 | | Etotal =29.779 grad(E)=0.133 E(BOND)=23.544 E(ANGL)=17.934 | | E(DIHE)=4.503 E(IMPR)=7.258 E(VDW )=31.948 E(ELEC)=56.652 | | E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=3.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9044.971 E(kin)=3231.607 temperature=251.425 | | Etotal =-12276.578 grad(E)=24.061 E(BOND)=1237.576 E(ANGL)=826.686 | | E(DIHE)=1499.732 E(IMPR)=183.486 E(VDW )=1127.039 E(ELEC)=-17205.190 | | E(HARM)=0.000 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=51.524 | | 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 150 steps ----------------------- | E(kin)+E(total)=106.400 E(kin)=31.217 temperature=2.429 | | Etotal =87.840 grad(E)=0.248 E(BOND)=28.930 E(ANGL)=29.952 | | E(DIHE)=7.928 E(IMPR)=10.687 E(VDW )=24.955 E(ELEC)=64.034 | | E(HARM)=0.000 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=4.498 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 511003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9207.534 E(kin)=3257.498 temperature=253.440 | | Etotal =-12465.033 grad(E)=23.400 E(BOND)=1217.176 E(ANGL)=779.646 | | E(DIHE)=1497.920 E(IMPR)=185.777 E(VDW )=1185.665 E(ELEC)=-17390.760 | | E(HARM)=0.000 E(CDIH)=1.596 E(NCS )=0.000 E(NOE )=57.947 | | 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)=-9178.636 E(kin)=3220.530 temperature=250.563 | | Etotal =-12399.166 grad(E)=23.820 E(BOND)=1226.844 E(ANGL)=807.598 | | E(DIHE)=1505.642 E(IMPR)=183.768 E(VDW )=1173.832 E(ELEC)=-17344.783 | | E(HARM)=0.000 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=45.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.067 E(kin)=21.895 temperature=1.703 | | Etotal =28.872 grad(E)=0.219 E(BOND)=28.980 E(ANGL)=20.954 | | E(DIHE)=6.287 E(IMPR)=6.704 E(VDW )=23.231 E(ELEC)=44.210 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=6.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9078.387 E(kin)=3228.838 temperature=251.210 | | Etotal =-12307.225 grad(E)=24.001 E(BOND)=1234.893 E(ANGL)=821.914 | | E(DIHE)=1501.209 E(IMPR)=183.556 E(VDW )=1138.737 E(ELEC)=-17240.088 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=50.074 | | 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 200 steps ----------------------- | E(kin)+E(total)=109.232 E(kin)=29.559 temperature=2.300 | | Etotal =93.878 grad(E)=0.263 E(BOND)=29.314 E(ANGL)=29.170 | | E(DIHE)=7.973 E(IMPR)=9.845 E(VDW )=31.820 E(ELEC)=84.956 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=5.714 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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 4312 SELRPN: 532 atoms have been selected out of 4312 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 4312 SELRPN: 532 atoms have been selected out of 4312 SELRPN: 532 atoms have been selected out of 4312 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 62 atoms have been selected out of 4312 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : -0.00201 0.05748 0.05566 ang. mom. [amu A/ps] : -59110.97634 260100.56755 -63024.20358 kin. ener. [Kcal/mol] : 1.65047 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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)=-9486.519 E(kin)=2907.273 temperature=226.191 | | Etotal =-12393.792 grad(E)=23.795 E(BOND)=1203.280 E(ANGL)=803.334 | | E(DIHE)=1497.920 E(IMPR)=247.226 E(VDW )=1185.665 E(ELEC)=-17390.760 | | E(HARM)=0.000 E(CDIH)=1.596 E(NCS )=0.000 E(NOE )=57.947 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 513056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9810.585 E(kin)=2943.208 temperature=228.987 | | Etotal =-12753.793 grad(E)=23.061 E(BOND)=1153.166 E(ANGL)=765.249 | | E(DIHE)=1513.803 E(IMPR)=176.098 E(VDW )=1212.130 E(ELEC)=-17627.326 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=50.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9683.234 E(kin)=2932.440 temperature=228.150 | | Etotal =-12615.674 grad(E)=23.540 E(BOND)=1186.025 E(ANGL)=781.372 | | E(DIHE)=1507.674 E(IMPR)=189.531 E(VDW )=1188.362 E(ELEC)=-17517.002 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=46.257 | | 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)=100.757 E(kin)=26.848 temperature=2.089 | | Etotal =88.215 grad(E)=0.351 E(BOND)=22.310 E(ANGL)=19.784 | | E(DIHE)=4.091 E(IMPR)=14.485 E(VDW )=13.421 E(ELEC)=72.355 | | E(HARM)=0.000 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=3.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9928.252 E(kin)=2905.105 temperature=226.023 | | Etotal =-12833.357 grad(E)=23.347 E(BOND)=1106.982 E(ANGL)=789.837 | | E(DIHE)=1493.289 E(IMPR)=179.124 E(VDW )=1290.079 E(ELEC)=-17746.286 | | E(HARM)=0.000 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=52.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9886.834 E(kin)=2906.346 temperature=226.119 | | Etotal =-12793.181 grad(E)=23.151 E(BOND)=1164.884 E(ANGL)=753.573 | | E(DIHE)=1500.264 E(IMPR)=174.686 E(VDW )=1260.296 E(ELEC)=-17701.663 | | E(HARM)=0.000 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=52.732 | | 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)=32.118 E(kin)=19.211 temperature=1.495 | | Etotal =31.750 grad(E)=0.293 E(BOND)=23.528 E(ANGL)=17.813 | | E(DIHE)=5.998 E(IMPR)=7.128 E(VDW )=29.540 E(ELEC)=53.357 | | E(HARM)=0.000 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=3.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9785.034 E(kin)=2919.393 temperature=227.134 | | Etotal =-12704.427 grad(E)=23.346 E(BOND)=1175.455 E(ANGL)=767.473 | | E(DIHE)=1503.969 E(IMPR)=182.109 E(VDW )=1224.329 E(ELEC)=-17609.332 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=49.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.313 E(kin)=26.743 temperature=2.081 | | Etotal =110.780 grad(E)=0.378 E(BOND)=25.246 E(ANGL)=23.400 | | E(DIHE)=6.331 E(IMPR)=13.616 E(VDW )=42.662 E(ELEC)=112.098 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=4.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9922.743 E(kin)=2882.000 temperature=224.225 | | Etotal =-12804.743 grad(E)=23.418 E(BOND)=1123.632 E(ANGL)=782.270 | | E(DIHE)=1501.285 E(IMPR)=177.179 E(VDW )=1282.279 E(ELEC)=-17725.157 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=49.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9918.183 E(kin)=2891.071 temperature=224.931 | | Etotal =-12809.253 grad(E)=23.098 E(BOND)=1170.373 E(ANGL)=752.328 | | E(DIHE)=1496.401 E(IMPR)=168.976 E(VDW )=1314.698 E(ELEC)=-17766.720 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=52.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.644 E(kin)=17.902 temperature=1.393 | | Etotal =19.809 grad(E)=0.243 E(BOND)=27.051 E(ANGL)=18.161 | | E(DIHE)=1.746 E(IMPR)=11.535 E(VDW )=23.017 E(ELEC)=21.766 | | E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=2.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9829.417 E(kin)=2909.952 temperature=226.400 | | Etotal =-12739.369 grad(E)=23.263 E(BOND)=1173.761 E(ANGL)=762.424 | | E(DIHE)=1501.446 E(IMPR)=177.731 E(VDW )=1254.452 E(ELEC)=-17661.795 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=50.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.889 E(kin)=27.602 temperature=2.147 | | Etotal =103.702 grad(E)=0.358 E(BOND)=25.973 E(ANGL)=22.933 | | E(DIHE)=6.361 E(IMPR)=14.363 E(VDW )=56.610 E(ELEC)=118.490 | | E(HARM)=0.000 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=4.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9959.690 E(kin)=2896.622 temperature=225.363 | | Etotal =-12856.313 grad(E)=23.187 E(BOND)=1138.932 E(ANGL)=771.499 | | E(DIHE)=1489.414 E(IMPR)=157.098 E(VDW )=1227.380 E(ELEC)=-17691.856 | | E(HARM)=0.000 E(CDIH)=1.272 E(NCS )=0.000 E(NOE )=49.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9967.904 E(kin)=2896.514 temperature=225.354 | | Etotal =-12864.418 grad(E)=23.002 E(BOND)=1169.161 E(ANGL)=755.946 | | E(DIHE)=1496.478 E(IMPR)=164.543 E(VDW )=1264.104 E(ELEC)=-17766.501 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=50.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.814 E(kin)=23.828 temperature=1.854 | | Etotal =31.440 grad(E)=0.263 E(BOND)=21.255 E(ANGL)=15.471 | | E(DIHE)=5.910 E(IMPR)=8.978 E(VDW )=17.203 E(ELEC)=32.336 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=4.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9864.039 E(kin)=2906.593 temperature=226.139 | | Etotal =-12770.632 grad(E)=23.198 E(BOND)=1172.611 E(ANGL)=760.805 | | E(DIHE)=1500.204 E(IMPR)=174.434 E(VDW )=1256.865 E(ELEC)=-17687.971 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=50.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.393 E(kin)=27.335 temperature=2.127 | | Etotal =106.041 grad(E)=0.355 E(BOND)=24.957 E(ANGL)=21.498 | | E(DIHE)=6.611 E(IMPR)=14.404 E(VDW )=49.950 E(ELEC)=113.345 | | E(HARM)=0.000 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=4.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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 4312 SELRPN: 532 atoms have been selected out of 4312 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 4312 SELRPN: 532 atoms have been selected out of 4312 SELRPN: 532 atoms have been selected out of 4312 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 62 atoms have been selected out of 4312 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : 0.01228 0.00177 -0.02757 ang. mom. [amu A/ps] : -20143.30592 188674.69085 77185.12591 kin. ener. [Kcal/mol] : 0.23553 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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)=-10280.358 E(kin)=2555.804 temperature=198.847 | | Etotal =-12836.162 grad(E)=23.270 E(BOND)=1124.907 E(ANGL)=795.019 | | E(DIHE)=1489.414 E(IMPR)=167.754 E(VDW )=1227.380 E(ELEC)=-17691.856 | | E(HARM)=0.000 E(CDIH)=1.272 E(NCS )=0.000 E(NOE )=49.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10593.439 E(kin)=2550.046 temperature=198.398 | | Etotal =-13143.485 grad(E)=22.313 E(BOND)=1099.075 E(ANGL)=714.416 | | E(DIHE)=1497.754 E(IMPR)=156.496 E(VDW )=1287.584 E(ELEC)=-17950.617 | | E(HARM)=0.000 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=50.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10493.225 E(kin)=2608.581 temperature=202.953 | | Etotal =-13101.806 grad(E)=22.224 E(BOND)=1121.113 E(ANGL)=713.273 | | E(DIHE)=1495.890 E(IMPR)=151.035 E(VDW )=1233.345 E(ELEC)=-17868.072 | | E(HARM)=0.000 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=49.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.402 E(kin)=36.633 temperature=2.850 | | Etotal =98.507 grad(E)=0.382 E(BOND)=25.375 E(ANGL)=28.631 | | E(DIHE)=2.746 E(IMPR)=6.826 E(VDW )=19.739 E(ELEC)=72.764 | | E(HARM)=0.000 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=2.950 | | 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 516782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10695.037 E(kin)=2550.429 temperature=198.428 | | Etotal =-13245.466 grad(E)=21.689 E(BOND)=1118.864 E(ANGL)=706.370 | | E(DIHE)=1492.043 E(IMPR)=138.260 E(VDW )=1349.772 E(ELEC)=-18107.605 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=54.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10671.017 E(kin)=2582.736 temperature=200.942 | | Etotal =-13253.753 grad(E)=21.825 E(BOND)=1106.694 E(ANGL)=684.457 | | E(DIHE)=1497.458 E(IMPR)=147.754 E(VDW )=1294.818 E(ELEC)=-18036.539 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=50.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.788 E(kin)=25.322 temperature=1.970 | | Etotal =40.252 grad(E)=0.299 E(BOND)=24.171 E(ANGL)=20.336 | | E(DIHE)=2.400 E(IMPR)=8.183 E(VDW )=18.762 E(ELEC)=31.117 | | E(HARM)=0.000 E(CDIH)=0.521 E(NCS )=0.000 E(NOE )=2.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10582.121 E(kin)=2595.658 temperature=201.947 | | Etotal =-13177.779 grad(E)=22.025 E(BOND)=1113.903 E(ANGL)=698.865 | | E(DIHE)=1496.674 E(IMPR)=149.395 E(VDW )=1264.082 E(ELEC)=-17952.306 | | E(HARM)=0.000 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=50.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.406 E(kin)=34.038 temperature=2.648 | | Etotal =106.930 grad(E)=0.397 E(BOND)=25.808 E(ANGL)=28.710 | | E(DIHE)=2.695 E(IMPR)=7.712 E(VDW )=36.270 E(ELEC)=101.127 | | E(HARM)=0.000 E(CDIH)=0.695 E(NCS )=0.000 E(NOE )=2.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10754.330 E(kin)=2603.330 temperature=202.544 | | Etotal =-13357.660 grad(E)=21.348 E(BOND)=1106.666 E(ANGL)=646.636 | | E(DIHE)=1494.346 E(IMPR)=143.203 E(VDW )=1359.223 E(ELEC)=-18170.777 | | E(HARM)=0.000 E(CDIH)=0.060 E(NCS )=0.000 E(NOE )=62.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10729.786 E(kin)=2579.050 temperature=200.655 | | Etotal =-13308.837 grad(E)=21.709 E(BOND)=1103.608 E(ANGL)=685.139 | | E(DIHE)=1496.376 E(IMPR)=138.964 E(VDW )=1331.714 E(ELEC)=-18120.248 | | E(HARM)=0.000 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=53.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.242 E(kin)=18.920 temperature=1.472 | | Etotal =29.288 grad(E)=0.248 E(BOND)=28.132 E(ANGL)=19.008 | | E(DIHE)=6.088 E(IMPR)=6.988 E(VDW )=11.694 E(ELEC)=24.170 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=8.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10631.343 E(kin)=2590.122 temperature=201.517 | | Etotal =-13221.465 grad(E)=21.920 E(BOND)=1110.472 E(ANGL)=694.289 | | E(DIHE)=1496.575 E(IMPR)=145.918 E(VDW )=1286.626 E(ELEC)=-18008.287 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=51.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.999 E(kin)=30.871 temperature=2.402 | | Etotal =108.284 grad(E)=0.384 E(BOND)=27.044 E(ANGL)=26.680 | | E(DIHE)=4.149 E(IMPR)=8.950 E(VDW )=44.035 E(ELEC)=115.240 | | E(HARM)=0.000 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=5.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10800.791 E(kin)=2575.142 temperature=200.351 | | Etotal =-13375.933 grad(E)=21.376 E(BOND)=1092.051 E(ANGL)=668.058 | | E(DIHE)=1486.934 E(IMPR)=154.213 E(VDW )=1287.907 E(ELEC)=-18118.705 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=52.473 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10783.923 E(kin)=2575.736 temperature=200.397 | | Etotal =-13359.659 grad(E)=21.601 E(BOND)=1097.228 E(ANGL)=674.621 | | E(DIHE)=1497.803 E(IMPR)=144.362 E(VDW )=1316.288 E(ELEC)=-18144.516 | | E(HARM)=0.000 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=52.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.397 E(kin)=20.061 temperature=1.561 | | Etotal =25.494 grad(E)=0.200 E(BOND)=28.573 E(ANGL)=14.860 | | E(DIHE)=5.596 E(IMPR)=7.738 E(VDW )=29.076 E(ELEC)=38.413 | | E(HARM)=0.000 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=5.088 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10669.488 E(kin)=2586.526 temperature=201.237 | | Etotal =-13256.014 grad(E)=21.840 E(BOND)=1107.161 E(ANGL)=689.372 | | E(DIHE)=1496.882 E(IMPR)=145.529 E(VDW )=1294.041 E(ELEC)=-18042.344 | | E(HARM)=0.000 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=51.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.456 E(kin)=29.226 temperature=2.274 | | Etotal =111.970 grad(E)=0.374 E(BOND)=28.027 E(ANGL)=25.721 | | E(DIHE)=4.585 E(IMPR)=8.689 E(VDW )=42.786 E(ELEC)=117.511 | | E(HARM)=0.000 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=5.552 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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 4312 SELRPN: 532 atoms have been selected out of 4312 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 4312 SELRPN: 532 atoms have been selected out of 4312 SELRPN: 532 atoms have been selected out of 4312 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 62 atoms have been selected out of 4312 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : 0.01631 0.00498 -0.00755 ang. mom. [amu A/ps] : 37059.65685 -41558.25140 52441.64530 kin. ener. [Kcal/mol] : 0.08964 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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)=-11115.161 E(kin)=2247.584 temperature=174.866 | | Etotal =-13362.745 grad(E)=21.421 E(BOND)=1080.972 E(ANGL)=688.659 | | E(DIHE)=1486.934 E(IMPR)=157.880 E(VDW )=1287.907 E(ELEC)=-18118.705 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=52.473 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 520288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11435.687 E(kin)=2270.197 temperature=176.626 | | Etotal =-13705.883 grad(E)=20.313 E(BOND)=1046.152 E(ANGL)=608.326 | | E(DIHE)=1505.101 E(IMPR)=128.582 E(VDW )=1338.241 E(ELEC)=-18387.353 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=54.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11304.622 E(kin)=2288.780 temperature=178.072 | | Etotal =-13593.402 grad(E)=20.759 E(BOND)=1060.349 E(ANGL)=635.995 | | E(DIHE)=1498.076 E(IMPR)=135.768 E(VDW )=1302.582 E(ELEC)=-18276.387 | | E(HARM)=0.000 E(CDIH)=1.423 E(NCS )=0.000 E(NOE )=48.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.840 E(kin)=25.824 temperature=2.009 | | Etotal =92.251 grad(E)=0.361 E(BOND)=21.911 E(ANGL)=22.385 | | E(DIHE)=4.919 E(IMPR)=9.328 E(VDW )=31.468 E(ELEC)=91.247 | | E(HARM)=0.000 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=4.206 | | 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 520841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11505.020 E(kin)=2269.726 temperature=176.589 | | Etotal =-13774.746 grad(E)=20.218 E(BOND)=1055.071 E(ANGL)=609.947 | | E(DIHE)=1495.488 E(IMPR)=129.656 E(VDW )=1329.066 E(ELEC)=-18447.687 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=50.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11472.470 E(kin)=2257.891 temperature=175.668 | | Etotal =-13730.362 grad(E)=20.397 E(BOND)=1049.073 E(ANGL)=630.365 | | E(DIHE)=1499.973 E(IMPR)=127.346 E(VDW )=1342.620 E(ELEC)=-18435.148 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=53.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.081 E(kin)=15.134 temperature=1.177 | | Etotal =23.268 grad(E)=0.154 E(BOND)=18.573 E(ANGL)=12.604 | | E(DIHE)=4.849 E(IMPR)=5.748 E(VDW )=12.243 E(ELEC)=28.393 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=5.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11388.546 E(kin)=2273.336 temperature=176.870 | | Etotal =-13661.882 grad(E)=20.578 E(BOND)=1054.711 E(ANGL)=633.180 | | E(DIHE)=1499.025 E(IMPR)=131.557 E(VDW )=1322.601 E(ELEC)=-18355.768 | | E(HARM)=0.000 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=51.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.863 E(kin)=26.201 temperature=2.038 | | Etotal =95.996 grad(E)=0.331 E(BOND)=21.079 E(ANGL)=18.382 | | E(DIHE)=4.975 E(IMPR)=8.818 E(VDW )=31.158 E(ELEC)=104.247 | | E(HARM)=0.000 E(CDIH)=0.882 E(NCS )=0.000 E(NOE )=5.476 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 522062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11491.780 E(kin)=2226.984 temperature=173.264 | | Etotal =-13718.764 grad(E)=20.577 E(BOND)=1070.842 E(ANGL)=622.967 | | E(DIHE)=1488.015 E(IMPR)=152.719 E(VDW )=1355.504 E(ELEC)=-18453.628 | | E(HARM)=0.000 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=43.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11506.206 E(kin)=2247.040 temperature=174.824 | | Etotal =-13753.246 grad(E)=20.341 E(BOND)=1041.412 E(ANGL)=612.017 | | E(DIHE)=1496.176 E(IMPR)=134.605 E(VDW )=1334.102 E(ELEC)=-18425.638 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=51.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.365 E(kin)=13.921 temperature=1.083 | | Etotal =15.433 grad(E)=0.141 E(BOND)=16.354 E(ANGL)=14.361 | | E(DIHE)=2.802 E(IMPR)=7.284 E(VDW )=16.138 E(ELEC)=25.895 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=4.795 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11427.766 E(kin)=2264.570 temperature=176.188 | | Etotal =-13692.336 grad(E)=20.499 E(BOND)=1050.278 E(ANGL)=626.126 | | E(DIHE)=1498.075 E(IMPR)=132.573 E(VDW )=1326.435 E(ELEC)=-18379.058 | | E(HARM)=0.000 E(CDIH)=1.974 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 150 steps ----------------------- | E(kin)+E(total)=106.921 E(kin)=25.998 temperature=2.023 | | Etotal =89.877 grad(E)=0.304 E(BOND)=20.607 E(ANGL)=19.838 | | E(DIHE)=4.574 E(IMPR)=8.461 E(VDW )=27.630 E(ELEC)=92.484 | | E(HARM)=0.000 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=5.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11500.890 E(kin)=2242.544 temperature=174.474 | | Etotal =-13743.434 grad(E)=20.560 E(BOND)=1053.896 E(ANGL)=654.543 | | E(DIHE)=1488.572 E(IMPR)=121.902 E(VDW )=1358.494 E(ELEC)=-18478.324 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=54.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11495.715 E(kin)=2250.933 temperature=175.127 | | Etotal =-13746.649 grad(E)=20.342 E(BOND)=1041.806 E(ANGL)=632.322 | | E(DIHE)=1487.165 E(IMPR)=136.920 E(VDW )=1353.255 E(ELEC)=-18453.141 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=53.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.965 E(kin)=13.300 temperature=1.035 | | Etotal =19.045 grad(E)=0.126 E(BOND)=17.572 E(ANGL)=13.353 | | E(DIHE)=3.845 E(IMPR)=9.518 E(VDW )=18.416 E(ELEC)=22.952 | | E(HARM)=0.000 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=2.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11444.753 E(kin)=2261.161 temperature=175.923 | | Etotal =-13705.914 grad(E)=20.460 E(BOND)=1048.160 E(ANGL)=627.675 | | E(DIHE)=1495.348 E(IMPR)=133.660 E(VDW )=1333.140 E(ELEC)=-18397.578 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=51.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.446 E(kin)=24.208 temperature=1.883 | | Etotal =81.867 grad(E)=0.279 E(BOND)=20.227 E(ANGL)=18.626 | | E(DIHE)=6.458 E(IMPR)=8.938 E(VDW )=28.147 E(ELEC)=87.039 | | E(HARM)=0.000 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=4.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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 4312 SELRPN: 532 atoms have been selected out of 4312 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 4312 SELRPN: 532 atoms have been selected out of 4312 SELRPN: 532 atoms have been selected out of 4312 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 62 atoms have been selected out of 4312 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : -0.01482 -0.00387 -0.00497 ang. mom. [amu A/ps] : 161785.98463 142012.81454 14917.91116 kin. ener. [Kcal/mol] : 0.06678 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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)=-11806.293 E(kin)=1915.770 temperature=149.051 | | Etotal =-13722.062 grad(E)=20.691 E(BOND)=1048.090 E(ANGL)=676.505 | | E(DIHE)=1488.572 E(IMPR)=127.117 E(VDW )=1358.494 E(ELEC)=-18478.324 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=54.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12195.611 E(kin)=1950.657 temperature=151.765 | | Etotal =-14146.268 grad(E)=19.043 E(BOND)=975.880 E(ANGL)=545.510 | | E(DIHE)=1492.658 E(IMPR)=139.971 E(VDW )=1409.053 E(ELEC)=-18757.311 | | E(HARM)=0.000 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=46.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12038.635 E(kin)=1975.839 temperature=153.724 | | Etotal =-14014.475 grad(E)=19.544 E(BOND)=983.904 E(ANGL)=581.818 | | E(DIHE)=1491.320 E(IMPR)=131.523 E(VDW )=1375.033 E(ELEC)=-18632.575 | | E(HARM)=0.000 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=53.089 | | 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)=129.046 E(kin)=28.571 temperature=2.223 | | Etotal =115.408 grad(E)=0.398 E(BOND)=22.489 E(ANGL)=26.426 | | E(DIHE)=3.159 E(IMPR)=7.553 E(VDW )=35.627 E(ELEC)=119.451 | | E(HARM)=0.000 E(CDIH)=0.565 E(NCS )=0.000 E(NOE )=3.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12289.724 E(kin)=1943.340 temperature=151.196 | | Etotal =-14233.064 grad(E)=18.917 E(BOND)=951.642 E(ANGL)=565.507 | | E(DIHE)=1492.809 E(IMPR)=121.684 E(VDW )=1461.280 E(ELEC)=-18872.302 | | E(HARM)=0.000 E(CDIH)=0.360 E(NCS )=0.000 E(NOE )=45.955 | | 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)=-12237.684 E(kin)=1939.599 temperature=150.905 | | Etotal =-14177.282 grad(E)=19.058 E(BOND)=974.894 E(ANGL)=552.339 | | E(DIHE)=1494.032 E(IMPR)=123.788 E(VDW )=1444.394 E(ELEC)=-18817.963 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=49.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.858 E(kin)=17.399 temperature=1.354 | | Etotal =30.984 grad(E)=0.237 E(BOND)=22.701 E(ANGL)=14.556 | | E(DIHE)=2.640 E(IMPR)=5.780 E(VDW )=18.018 E(ELEC)=42.752 | | E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=3.773 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12138.159 E(kin)=1957.719 temperature=152.314 | | Etotal =-14095.878 grad(E)=19.301 E(BOND)=979.399 E(ANGL)=567.078 | | E(DIHE)=1492.676 E(IMPR)=127.656 E(VDW )=1409.713 E(ELEC)=-18725.269 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=51.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.988 E(kin)=29.797 temperature=2.318 | | Etotal =117.329 grad(E)=0.408 E(BOND)=23.040 E(ANGL)=25.930 | | E(DIHE)=3.211 E(IMPR)=7.758 E(VDW )=44.718 E(ELEC)=128.997 | | E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=4.036 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 527281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12332.891 E(kin)=1921.729 temperature=149.514 | | Etotal =-14254.620 grad(E)=18.864 E(BOND)=938.911 E(ANGL)=529.717 | | E(DIHE)=1499.405 E(IMPR)=127.629 E(VDW )=1471.833 E(ELEC)=-18882.168 | | E(HARM)=0.000 E(CDIH)=1.099 E(NCS )=0.000 E(NOE )=58.953 | | 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)=-12327.335 E(kin)=1932.672 temperature=150.366 | | Etotal =-14260.006 grad(E)=18.838 E(BOND)=958.876 E(ANGL)=550.943 | | E(DIHE)=1496.264 E(IMPR)=121.939 E(VDW )=1495.880 E(ELEC)=-18935.793 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=50.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.450 E(kin)=17.230 temperature=1.341 | | Etotal =23.444 grad(E)=0.155 E(BOND)=22.759 E(ANGL)=14.266 | | E(DIHE)=4.296 E(IMPR)=5.192 E(VDW )=16.154 E(ELEC)=35.402 | | E(HARM)=0.000 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=4.074 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12201.218 E(kin)=1949.370 temperature=151.665 | | Etotal =-14150.588 grad(E)=19.146 E(BOND)=972.558 E(ANGL)=561.700 | | E(DIHE)=1493.872 E(IMPR)=125.750 E(VDW )=1438.436 E(ELEC)=-18795.443 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=50.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.949 E(kin)=28.814 temperature=2.242 | | Etotal =123.882 grad(E)=0.408 E(BOND)=24.903 E(ANGL)=23.957 | | E(DIHE)=3.986 E(IMPR)=7.508 E(VDW )=55.408 E(ELEC)=146.151 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=4.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12352.471 E(kin)=1917.963 temperature=149.221 | | Etotal =-14270.434 grad(E)=19.058 E(BOND)=959.556 E(ANGL)=559.212 | | E(DIHE)=1486.788 E(IMPR)=126.399 E(VDW )=1476.970 E(ELEC)=-18929.674 | | E(HARM)=0.000 E(CDIH)=0.701 E(NCS )=0.000 E(NOE )=49.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12325.606 E(kin)=1930.816 temperature=150.221 | | Etotal =-14256.423 grad(E)=18.834 E(BOND)=959.391 E(ANGL)=552.846 | | E(DIHE)=1490.893 E(IMPR)=123.609 E(VDW )=1469.197 E(ELEC)=-18904.086 | | E(HARM)=0.000 E(CDIH)=1.709 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.239 E(kin)=15.675 temperature=1.220 | | Etotal =21.838 grad(E)=0.171 E(BOND)=25.217 E(ANGL)=11.071 | | E(DIHE)=4.277 E(IMPR)=5.817 E(VDW )=11.710 E(ELEC)=30.181 | | E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=4.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12232.315 E(kin)=1944.732 temperature=151.304 | | Etotal =-14177.047 grad(E)=19.068 E(BOND)=969.266 E(ANGL)=559.487 | | E(DIHE)=1493.127 E(IMPR)=125.215 E(VDW )=1446.126 E(ELEC)=-18822.604 | | E(HARM)=0.000 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=50.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.170 E(kin)=27.362 temperature=2.129 | | Etotal =117.173 grad(E)=0.388 E(BOND)=25.624 E(ANGL)=21.812 | | E(DIHE)=4.261 E(IMPR)=7.183 E(VDW )=50.142 E(ELEC)=135.871 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=4.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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 4312 SELRPN: 532 atoms have been selected out of 4312 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 4312 SELRPN: 532 atoms have been selected out of 4312 SELRPN: 532 atoms have been selected out of 4312 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 62 atoms have been selected out of 4312 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : 0.00317 0.02526 -0.00373 ang. mom. [amu A/ps] : 49511.20211 95869.10466 78069.33177 kin. ener. [Kcal/mol] : 0.17054 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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)=-12687.482 E(kin)=1561.591 temperature=121.495 | | Etotal =-14249.073 grad(E)=19.203 E(BOND)=959.556 E(ANGL)=578.257 | | E(DIHE)=1486.788 E(IMPR)=128.716 E(VDW )=1476.970 E(ELEC)=-18929.674 | | E(HARM)=0.000 E(CDIH)=0.701 E(NCS )=0.000 E(NOE )=49.614 | | 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 530004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12979.257 E(kin)=1630.487 temperature=126.855 | | Etotal =-14609.744 grad(E)=17.518 E(BOND)=889.002 E(ANGL)=497.170 | | E(DIHE)=1489.958 E(IMPR)=115.199 E(VDW )=1518.025 E(ELEC)=-19179.347 | | E(HARM)=0.000 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=58.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12848.359 E(kin)=1643.228 temperature=127.846 | | Etotal =-14491.587 grad(E)=17.999 E(BOND)=920.154 E(ANGL)=512.280 | | E(DIHE)=1488.251 E(IMPR)=119.081 E(VDW )=1468.344 E(ELEC)=-19051.278 | | E(HARM)=0.000 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=50.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.452 E(kin)=22.353 temperature=1.739 | | Etotal =87.131 grad(E)=0.345 E(BOND)=15.971 E(ANGL)=16.924 | | E(DIHE)=3.103 E(IMPR)=4.618 E(VDW )=14.615 E(ELEC)=70.939 | | E(HARM)=0.000 E(CDIH)=0.696 E(NCS )=0.000 E(NOE )=3.010 | | 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 531064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13054.589 E(kin)=1602.265 temperature=124.659 | | Etotal =-14656.853 grad(E)=17.415 E(BOND)=915.025 E(ANGL)=481.091 | | E(DIHE)=1488.596 E(IMPR)=114.444 E(VDW )=1583.670 E(ELEC)=-19289.364 | | E(HARM)=0.000 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=47.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13023.705 E(kin)=1615.115 temperature=125.659 | | Etotal =-14638.819 grad(E)=17.547 E(BOND)=907.009 E(ANGL)=500.251 | | E(DIHE)=1488.743 E(IMPR)=115.327 E(VDW )=1587.540 E(ELEC)=-19290.817 | | E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=51.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.510 E(kin)=17.716 temperature=1.378 | | Etotal =28.078 grad(E)=0.287 E(BOND)=14.190 E(ANGL)=12.706 | | E(DIHE)=3.202 E(IMPR)=5.003 E(VDW )=19.383 E(ELEC)=29.371 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=4.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12936.032 E(kin)=1629.171 temperature=126.753 | | Etotal =-14565.203 grad(E)=17.773 E(BOND)=913.581 E(ANGL)=506.266 | | E(DIHE)=1488.497 E(IMPR)=117.204 E(VDW )=1527.942 E(ELEC)=-19171.048 | | E(HARM)=0.000 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=50.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.727 E(kin)=24.583 temperature=1.913 | | Etotal =98.028 grad(E)=0.390 E(BOND)=16.475 E(ANGL)=16.128 | | E(DIHE)=3.162 E(IMPR)=5.167 E(VDW )=62.021 E(ELEC)=131.500 | | E(HARM)=0.000 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=4.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13078.104 E(kin)=1632.748 temperature=127.031 | | Etotal =-14710.853 grad(E)=17.210 E(BOND)=876.452 E(ANGL)=478.214 | | E(DIHE)=1492.074 E(IMPR)=122.488 E(VDW )=1567.994 E(ELEC)=-19303.729 | | E(HARM)=0.000 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=54.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13064.790 E(kin)=1610.320 temperature=125.286 | | Etotal =-14675.111 grad(E)=17.440 E(BOND)=902.037 E(ANGL)=490.405 | | E(DIHE)=1493.693 E(IMPR)=120.095 E(VDW )=1548.176 E(ELEC)=-19279.584 | | E(HARM)=0.000 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=48.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.442 E(kin)=16.538 temperature=1.287 | | Etotal =17.880 grad(E)=0.205 E(BOND)=13.276 E(ANGL)=9.711 | | E(DIHE)=2.548 E(IMPR)=5.658 E(VDW )=10.580 E(ELEC)=14.943 | | E(HARM)=0.000 E(CDIH)=0.721 E(NCS )=0.000 E(NOE )=3.835 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12978.951 E(kin)=1622.888 temperature=126.264 | | Etotal =-14601.839 grad(E)=17.662 E(BOND)=909.733 E(ANGL)=500.979 | | E(DIHE)=1490.229 E(IMPR)=118.168 E(VDW )=1534.686 E(ELEC)=-19207.226 | | E(HARM)=0.000 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=50.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.979 E(kin)=23.938 temperature=1.862 | | Etotal =95.902 grad(E)=0.374 E(BOND)=16.411 E(ANGL)=16.147 | | E(DIHE)=3.851 E(IMPR)=5.507 E(VDW )=51.891 E(ELEC)=119.249 | | E(HARM)=0.000 E(CDIH)=0.695 E(NCS )=0.000 E(NOE )=4.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13082.046 E(kin)=1586.518 temperature=123.434 | | Etotal =-14668.565 grad(E)=17.587 E(BOND)=910.715 E(ANGL)=515.789 | | E(DIHE)=1492.295 E(IMPR)=118.519 E(VDW )=1589.957 E(ELEC)=-19344.465 | | E(HARM)=0.000 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=46.971 | | 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)=-13085.037 E(kin)=1606.256 temperature=124.970 | | Etotal =-14691.293 grad(E)=17.413 E(BOND)=898.314 E(ANGL)=494.414 | | E(DIHE)=1491.005 E(IMPR)=119.599 E(VDW )=1584.142 E(ELEC)=-19330.163 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=49.845 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.974 E(kin)=13.886 temperature=1.080 | | Etotal =13.968 grad(E)=0.171 E(BOND)=12.349 E(ANGL)=11.325 | | E(DIHE)=1.916 E(IMPR)=4.678 E(VDW )=5.450 E(ELEC)=10.281 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=3.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13005.473 E(kin)=1618.730 temperature=125.940 | | Etotal =-14624.203 grad(E)=17.600 E(BOND)=906.878 E(ANGL)=499.337 | | E(DIHE)=1490.423 E(IMPR)=118.526 E(VDW )=1547.050 E(ELEC)=-19237.960 | | E(HARM)=0.000 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=49.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.983 E(kin)=23.018 temperature=1.791 | | Etotal =91.908 grad(E)=0.352 E(BOND)=16.265 E(ANGL)=15.352 | | E(DIHE)=3.486 E(IMPR)=5.348 E(VDW )=49.855 E(ELEC)=116.299 | | E(HARM)=0.000 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=4.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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 4312 SELRPN: 532 atoms have been selected out of 4312 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 4312 SELRPN: 532 atoms have been selected out of 4312 SELRPN: 532 atoms have been selected out of 4312 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 62 atoms have been selected out of 4312 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : 0.00972 0.00553 0.01379 ang. mom. [amu A/ps] : 7187.06486 -20868.06469 96391.37688 kin. ener. [Kcal/mol] : 0.08121 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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)=-13382.218 E(kin)=1270.550 temperature=98.851 | | Etotal =-14652.768 grad(E)=17.694 E(BOND)=910.715 E(ANGL)=531.586 | | E(DIHE)=1492.295 E(IMPR)=118.519 E(VDW )=1589.957 E(ELEC)=-19344.465 | | E(HARM)=0.000 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=46.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13730.950 E(kin)=1283.562 temperature=99.864 | | Etotal =-15014.511 grad(E)=15.942 E(BOND)=855.662 E(ANGL)=428.640 | | E(DIHE)=1493.044 E(IMPR)=121.343 E(VDW )=1578.136 E(ELEC)=-19545.305 | | E(HARM)=0.000 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=52.418 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13599.366 E(kin)=1327.783 temperature=103.304 | | Etotal =-14927.148 grad(E)=16.187 E(BOND)=856.888 E(ANGL)=450.971 | | E(DIHE)=1490.492 E(IMPR)=113.034 E(VDW )=1564.843 E(ELEC)=-19456.452 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=51.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.638 E(kin)=25.826 temperature=2.009 | | Etotal =94.897 grad(E)=0.412 E(BOND)=15.410 E(ANGL)=19.331 | | E(DIHE)=3.849 E(IMPR)=4.613 E(VDW )=17.900 E(ELEC)=63.803 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=1.775 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 533586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13768.660 E(kin)=1285.017 temperature=99.977 | | Etotal =-15053.678 grad(E)=15.672 E(BOND)=843.862 E(ANGL)=427.174 | | E(DIHE)=1486.651 E(IMPR)=115.284 E(VDW )=1702.693 E(ELEC)=-19683.901 | | E(HARM)=0.000 E(CDIH)=0.510 E(NCS )=0.000 E(NOE )=54.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13754.590 E(kin)=1289.736 temperature=100.344 | | Etotal =-15044.325 grad(E)=15.711 E(BOND)=845.382 E(ANGL)=426.549 | | E(DIHE)=1493.611 E(IMPR)=112.510 E(VDW )=1649.056 E(ELEC)=-19622.363 | | E(HARM)=0.000 E(CDIH)=1.410 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.460 E(kin)=12.037 temperature=0.936 | | Etotal =20.316 grad(E)=0.135 E(BOND)=16.802 E(ANGL)=8.227 | | E(DIHE)=2.886 E(IMPR)=4.224 E(VDW )=32.020 E(ELEC)=48.451 | | E(HARM)=0.000 E(CDIH)=0.521 E(NCS )=0.000 E(NOE )=3.156 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13676.978 E(kin)=1308.759 temperature=101.824 | | Etotal =-14985.737 grad(E)=15.949 E(BOND)=851.135 E(ANGL)=438.760 | | E(DIHE)=1492.051 E(IMPR)=112.772 E(VDW )=1606.950 E(ELEC)=-19539.407 | | E(HARM)=0.000 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=50.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.470 E(kin)=27.710 temperature=2.156 | | Etotal =90.231 grad(E)=0.388 E(BOND)=17.117 E(ANGL)=19.230 | | E(DIHE)=3.742 E(IMPR)=4.431 E(VDW )=49.455 E(ELEC)=100.453 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=2.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13770.982 E(kin)=1270.406 temperature=98.840 | | Etotal =-15041.388 grad(E)=15.690 E(BOND)=824.169 E(ANGL)=432.503 | | E(DIHE)=1494.603 E(IMPR)=102.360 E(VDW )=1646.503 E(ELEC)=-19602.216 | | E(HARM)=0.000 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=59.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13779.384 E(kin)=1285.287 temperature=99.998 | | Etotal =-15064.671 grad(E)=15.631 E(BOND)=843.432 E(ANGL)=436.125 | | E(DIHE)=1489.023 E(IMPR)=107.419 E(VDW )=1662.531 E(ELEC)=-19658.945 | | E(HARM)=0.000 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=54.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.857 E(kin)=7.950 temperature=0.619 | | Etotal =9.820 grad(E)=0.079 E(BOND)=12.536 E(ANGL)=8.853 | | E(DIHE)=3.562 E(IMPR)=5.179 E(VDW )=20.953 E(ELEC)=20.355 | | E(HARM)=0.000 E(CDIH)=0.420 E(NCS )=0.000 E(NOE )=5.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13711.113 E(kin)=1300.935 temperature=101.215 | | Etotal =-15012.048 grad(E)=15.843 E(BOND)=848.567 E(ANGL)=437.882 | | E(DIHE)=1491.042 E(IMPR)=110.988 E(VDW )=1625.477 E(ELEC)=-19579.253 | | E(HARM)=0.000 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=51.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=103.101 E(kin)=25.601 temperature=1.992 | | Etotal =82.732 grad(E)=0.353 E(BOND)=16.152 E(ANGL)=16.559 | | E(DIHE)=3.950 E(IMPR)=5.329 E(VDW )=49.632 E(ELEC)=100.203 | | E(HARM)=0.000 E(CDIH)=0.540 E(NCS )=0.000 E(NOE )=4.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13761.215 E(kin)=1297.001 temperature=100.909 | | Etotal =-15058.216 grad(E)=15.691 E(BOND)=826.024 E(ANGL)=431.844 | | E(DIHE)=1494.299 E(IMPR)=100.476 E(VDW )=1612.592 E(ELEC)=-19573.528 | | E(HARM)=0.000 E(CDIH)=0.505 E(NCS )=0.000 E(NOE )=49.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13764.575 E(kin)=1285.054 temperature=99.980 | | Etotal =-15049.629 grad(E)=15.653 E(BOND)=838.868 E(ANGL)=433.547 | | E(DIHE)=1493.779 E(IMPR)=106.972 E(VDW )=1614.765 E(ELEC)=-19586.045 | | E(HARM)=0.000 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=47.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.194 E(kin)=9.419 temperature=0.733 | | Etotal =10.509 grad(E)=0.183 E(BOND)=15.217 E(ANGL)=9.558 | | E(DIHE)=3.662 E(IMPR)=3.146 E(VDW )=21.101 E(ELEC)=36.339 | | E(HARM)=0.000 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=3.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13724.478 E(kin)=1296.965 temperature=100.906 | | Etotal =-15021.443 grad(E)=15.796 E(BOND)=846.142 E(ANGL)=436.798 | | E(DIHE)=1491.726 E(IMPR)=109.984 E(VDW )=1622.799 E(ELEC)=-19580.951 | | E(HARM)=0.000 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=50.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.277 E(kin)=23.686 temperature=1.843 | | Etotal =73.660 grad(E)=0.330 E(BOND)=16.468 E(ANGL)=15.232 | | E(DIHE)=4.057 E(IMPR)=5.176 E(VDW )=44.501 E(ELEC)=88.709 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=4.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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 4312 SELRPN: 532 atoms have been selected out of 4312 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 4312 SELRPN: 532 atoms have been selected out of 4312 SELRPN: 532 atoms have been selected out of 4312 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 62 atoms have been selected out of 4312 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : -0.00183 0.01772 -0.00077 ang. mom. [amu A/ps] : 59270.36873 -680.31954 57024.94270 kin. ener. [Kcal/mol] : 0.08195 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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)=-14080.538 E(kin)=977.678 temperature=76.065 | | Etotal =-15058.216 grad(E)=15.691 E(BOND)=826.024 E(ANGL)=431.844 | | E(DIHE)=1494.299 E(IMPR)=100.476 E(VDW )=1612.592 E(ELEC)=-19573.528 | | E(HARM)=0.000 E(CDIH)=0.505 E(NCS )=0.000 E(NOE )=49.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14432.323 E(kin)=977.763 temperature=76.072 | | Etotal =-15410.085 grad(E)=13.516 E(BOND)=752.182 E(ANGL)=384.966 | | E(DIHE)=1484.975 E(IMPR)=93.911 E(VDW )=1626.958 E(ELEC)=-19807.448 | | E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=52.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14294.487 E(kin)=1006.568 temperature=78.313 | | Etotal =-15301.055 grad(E)=14.035 E(BOND)=781.288 E(ANGL)=382.648 | | E(DIHE)=1489.388 E(IMPR)=98.418 E(VDW )=1604.855 E(ELEC)=-19705.380 | | E(HARM)=0.000 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=46.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.025 E(kin)=21.771 temperature=1.694 | | Etotal =92.396 grad(E)=0.480 E(BOND)=13.918 E(ANGL)=15.864 | | E(DIHE)=2.568 E(IMPR)=2.575 E(VDW )=14.856 E(ELEC)=76.663 | | E(HARM)=0.000 E(CDIH)=0.383 E(NCS )=0.000 E(NOE )=3.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14495.650 E(kin)=972.932 temperature=75.696 | | Etotal =-15468.583 grad(E)=13.166 E(BOND)=758.528 E(ANGL)=360.682 | | E(DIHE)=1489.617 E(IMPR)=95.352 E(VDW )=1670.697 E(ELEC)=-19896.742 | | E(HARM)=0.000 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=52.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14464.884 E(kin)=971.508 temperature=75.585 | | Etotal =-15436.392 grad(E)=13.467 E(BOND)=765.196 E(ANGL)=372.223 | | E(DIHE)=1484.952 E(IMPR)=95.413 E(VDW )=1653.980 E(ELEC)=-19860.331 | | E(HARM)=0.000 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=50.738 | | 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)=18.553 E(kin)=8.723 temperature=0.679 | | Etotal =20.499 grad(E)=0.214 E(BOND)=7.423 E(ANGL)=7.947 | | E(DIHE)=2.096 E(IMPR)=4.109 E(VDW )=9.942 E(ELEC)=24.144 | | E(HARM)=0.000 E(CDIH)=0.432 E(NCS )=0.000 E(NOE )=3.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14379.686 E(kin)=989.038 temperature=76.949 | | Etotal =-15368.724 grad(E)=13.751 E(BOND)=773.242 E(ANGL)=377.435 | | E(DIHE)=1487.170 E(IMPR)=96.916 E(VDW )=1629.417 E(ELEC)=-19782.856 | | E(HARM)=0.000 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=48.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.708 E(kin)=24.131 temperature=1.877 | | Etotal =95.172 grad(E)=0.467 E(BOND)=13.753 E(ANGL)=13.586 | | E(DIHE)=3.227 E(IMPR)=3.743 E(VDW )=27.624 E(ELEC)=96.086 | | E(HARM)=0.000 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=4.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14506.843 E(kin)=963.877 temperature=74.991 | | Etotal =-15470.720 grad(E)=13.330 E(BOND)=753.963 E(ANGL)=367.417 | | E(DIHE)=1488.408 E(IMPR)=94.262 E(VDW )=1666.569 E(ELEC)=-19895.335 | | E(HARM)=0.000 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=52.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14507.901 E(kin)=965.190 temperature=75.094 | | Etotal =-15473.091 grad(E)=13.328 E(BOND)=764.569 E(ANGL)=357.724 | | E(DIHE)=1490.175 E(IMPR)=96.786 E(VDW )=1670.431 E(ELEC)=-19900.665 | | E(HARM)=0.000 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=46.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.580 E(kin)=7.710 temperature=0.600 | | Etotal =9.663 grad(E)=0.128 E(BOND)=8.182 E(ANGL)=7.036 | | E(DIHE)=2.021 E(IMPR)=3.647 E(VDW )=5.726 E(ELEC)=7.904 | | E(HARM)=0.000 E(CDIH)=0.413 E(NCS )=0.000 E(NOE )=2.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14422.424 E(kin)=981.089 temperature=76.331 | | Etotal =-15403.513 grad(E)=13.610 E(BOND)=770.351 E(ANGL)=370.865 | | E(DIHE)=1488.172 E(IMPR)=96.872 E(VDW )=1643.088 E(ELEC)=-19822.125 | | E(HARM)=0.000 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=48.058 | | 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 150 steps ----------------------- | E(kin)+E(total)=111.554 E(kin)=23.117 temperature=1.799 | | Etotal =92.142 grad(E)=0.437 E(BOND)=12.850 E(ANGL)=15.030 | | E(DIHE)=3.211 E(IMPR)=3.712 E(VDW )=29.891 E(ELEC)=96.229 | | E(HARM)=0.000 E(CDIH)=0.441 E(NCS )=0.000 E(NOE )=3.779 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 536939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14482.705 E(kin)=952.163 temperature=74.080 | | Etotal =-15434.869 grad(E)=13.772 E(BOND)=772.710 E(ANGL)=374.291 | | E(DIHE)=1487.061 E(IMPR)=96.573 E(VDW )=1677.714 E(ELEC)=-19892.162 | | E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=47.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14497.280 E(kin)=961.260 temperature=74.788 | | Etotal =-15458.540 grad(E)=13.374 E(BOND)=764.498 E(ANGL)=362.604 | | E(DIHE)=1487.202 E(IMPR)=95.667 E(VDW )=1678.828 E(ELEC)=-19899.399 | | E(HARM)=0.000 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=51.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.540 E(kin)=8.636 temperature=0.672 | | Etotal =12.544 grad(E)=0.196 E(BOND)=7.789 E(ANGL)=7.801 | | E(DIHE)=2.120 E(IMPR)=3.008 E(VDW )=8.727 E(ELEC)=11.815 | | E(HARM)=0.000 E(CDIH)=0.415 E(NCS )=0.000 E(NOE )=1.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14441.138 E(kin)=976.131 temperature=75.945 | | Etotal =-15417.270 grad(E)=13.551 E(BOND)=768.888 E(ANGL)=368.800 | | E(DIHE)=1487.929 E(IMPR)=96.571 E(VDW )=1652.023 E(ELEC)=-19841.444 | | E(HARM)=0.000 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=48.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.991 E(kin)=22.208 temperature=1.728 | | Etotal =83.515 grad(E)=0.404 E(BOND)=12.060 E(ANGL)=14.051 | | E(DIHE)=3.006 E(IMPR)=3.587 E(VDW )=30.473 E(ELEC)=89.998 | | E(HARM)=0.000 E(CDIH)=0.442 E(NCS )=0.000 E(NOE )=3.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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 4312 SELRPN: 532 atoms have been selected out of 4312 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 4312 SELRPN: 532 atoms have been selected out of 4312 SELRPN: 532 atoms have been selected out of 4312 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 62 atoms have been selected out of 4312 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : -0.01004 0.01208 -0.00609 ang. mom. [amu A/ps] : 26697.93430 -60761.53403 -9383.55877 kin. ener. [Kcal/mol] : 0.07309 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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)=-14794.024 E(kin)=640.845 temperature=49.859 | | Etotal =-15434.869 grad(E)=13.772 E(BOND)=772.710 E(ANGL)=374.291 | | E(DIHE)=1487.061 E(IMPR)=96.573 E(VDW )=1677.714 E(ELEC)=-19892.162 | | E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=47.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15139.906 E(kin)=658.396 temperature=51.224 | | Etotal =-15798.302 grad(E)=11.293 E(BOND)=685.528 E(ANGL)=317.790 | | E(DIHE)=1483.815 E(IMPR)=85.717 E(VDW )=1682.951 E(ELEC)=-20099.313 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=44.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15005.087 E(kin)=685.096 temperature=53.302 | | Etotal =-15690.184 grad(E)=11.755 E(BOND)=710.869 E(ANGL)=322.872 | | E(DIHE)=1484.372 E(IMPR)=86.635 E(VDW )=1669.014 E(ELEC)=-20013.588 | | E(HARM)=0.000 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=48.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.377 E(kin)=22.816 temperature=1.775 | | Etotal =90.831 grad(E)=0.614 E(BOND)=15.234 E(ANGL)=15.882 | | E(DIHE)=1.818 E(IMPR)=2.754 E(VDW )=10.398 E(ELEC)=71.738 | | E(HARM)=0.000 E(CDIH)=0.315 E(NCS )=0.000 E(NOE )=1.894 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 539078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15197.649 E(kin)=652.509 temperature=50.766 | | Etotal =-15850.158 grad(E)=10.710 E(BOND)=691.988 E(ANGL)=288.826 | | E(DIHE)=1487.571 E(IMPR)=79.656 E(VDW )=1754.062 E(ELEC)=-20202.561 | | E(HARM)=0.000 E(CDIH)=0.558 E(NCS )=0.000 E(NOE )=49.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15176.860 E(kin)=649.210 temperature=50.510 | | Etotal =-15826.070 grad(E)=11.069 E(BOND)=697.490 E(ANGL)=300.804 | | E(DIHE)=1485.431 E(IMPR)=84.219 E(VDW )=1729.084 E(ELEC)=-20170.252 | | E(HARM)=0.000 E(CDIH)=1.119 E(NCS )=0.000 E(NOE )=46.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.114 E(kin)=9.504 temperature=0.739 | | Etotal =15.253 grad(E)=0.275 E(BOND)=8.484 E(ANGL)=8.901 | | E(DIHE)=2.134 E(IMPR)=3.850 E(VDW )=20.342 E(ELEC)=29.485 | | E(HARM)=0.000 E(CDIH)=0.433 E(NCS )=0.000 E(NOE )=2.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15090.974 E(kin)=667.153 temperature=51.906 | | Etotal =-15758.127 grad(E)=11.412 E(BOND)=704.180 E(ANGL)=311.838 | | E(DIHE)=1484.901 E(IMPR)=85.427 E(VDW )=1699.049 E(ELEC)=-20091.920 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=47.332 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.205 E(kin)=25.048 temperature=1.949 | | Etotal =94.116 grad(E)=0.587 E(BOND)=14.028 E(ANGL)=16.955 | | E(DIHE)=2.052 E(IMPR)=3.559 E(VDW )=34.104 E(ELEC)=95.623 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=2.377 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 539753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15202.370 E(kin)=650.627 temperature=50.620 | | Etotal =-15852.997 grad(E)=10.916 E(BOND)=687.028 E(ANGL)=310.674 | | E(DIHE)=1481.437 E(IMPR)=80.784 E(VDW )=1740.170 E(ELEC)=-20203.594 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=49.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15207.397 E(kin)=643.367 temperature=50.055 | | Etotal =-15850.764 grad(E)=10.957 E(BOND)=694.434 E(ANGL)=301.629 | | E(DIHE)=1482.864 E(IMPR)=82.128 E(VDW )=1754.938 E(ELEC)=-20216.257 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=48.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.989 E(kin)=7.733 temperature=0.602 | | Etotal =8.200 grad(E)=0.162 E(BOND)=6.776 E(ANGL)=6.756 | | E(DIHE)=1.854 E(IMPR)=3.531 E(VDW )=9.614 E(ELEC)=9.975 | | E(HARM)=0.000 E(CDIH)=0.290 E(NCS )=0.000 E(NOE )=3.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15129.782 E(kin)=659.224 temperature=51.289 | | Etotal =-15789.006 grad(E)=11.261 E(BOND)=700.931 E(ANGL)=308.435 | | E(DIHE)=1484.222 E(IMPR)=84.327 E(VDW )=1717.679 E(ELEC)=-20133.366 | | E(HARM)=0.000 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=47.777 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.239 E(kin)=23.748 temperature=1.848 | | Etotal =88.513 grad(E)=0.533 E(BOND)=12.946 E(ANGL)=15.167 | | E(DIHE)=2.208 E(IMPR)=3.875 E(VDW )=38.734 E(ELEC)=97.799 | | E(HARM)=0.000 E(CDIH)=0.371 E(NCS )=0.000 E(NOE )=2.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15171.813 E(kin)=634.083 temperature=49.333 | | Etotal =-15805.896 grad(E)=11.214 E(BOND)=699.745 E(ANGL)=309.808 | | E(DIHE)=1484.147 E(IMPR)=81.904 E(VDW )=1732.300 E(ELEC)=-20161.460 | | E(HARM)=0.000 E(CDIH)=0.511 E(NCS )=0.000 E(NOE )=47.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15195.509 E(kin)=638.598 temperature=49.684 | | Etotal =-15834.106 grad(E)=11.004 E(BOND)=694.546 E(ANGL)=303.230 | | E(DIHE)=1480.424 E(IMPR)=81.594 E(VDW )=1724.378 E(ELEC)=-20164.661 | | E(HARM)=0.000 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=45.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.477 E(kin)=5.443 temperature=0.423 | | Etotal =14.185 grad(E)=0.100 E(BOND)=7.015 E(ANGL)=3.954 | | E(DIHE)=1.672 E(IMPR)=2.491 E(VDW )=9.881 E(ELEC)=12.185 | | E(HARM)=0.000 E(CDIH)=0.337 E(NCS )=0.000 E(NOE )=1.776 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15146.213 E(kin)=654.068 temperature=50.888 | | Etotal =-15800.281 grad(E)=11.196 E(BOND)=699.335 E(ANGL)=307.134 | | E(DIHE)=1483.273 E(IMPR)=83.644 E(VDW )=1719.354 E(ELEC)=-20141.189 | | E(HARM)=0.000 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=47.200 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.103 E(kin)=22.586 temperature=1.757 | | Etotal =79.421 grad(E)=0.477 E(BOND)=12.069 E(ANGL)=13.472 | | E(DIHE)=2.657 E(IMPR)=3.770 E(VDW )=34.030 E(ELEC)=85.989 | | E(HARM)=0.000 E(CDIH)=0.364 E(NCS )=0.000 E(NOE )=2.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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 4312 SELRPN: 532 atoms have been selected out of 4312 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 4312 SELRPN: 532 atoms have been selected out of 4312 SELRPN: 532 atoms have been selected out of 4312 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 SELRPN: 4312 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 SELRPN: 2 atoms have been selected out of 4312 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 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 SELRPN: 6 atoms have been selected out of 4312 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 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 SELRPN: 1 atoms have been selected out of 4312 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 62 atoms have been selected out of 4312 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 SELRPN: 67 atoms have been selected out of 4312 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4312 atoms have been selected out of 4312 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= 12936 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/ps] : -0.00333 -0.00103 -0.00179 ang. mom. [amu A/ps] : -26949.02869 63403.50585 -33299.19868 kin. ener. [Kcal/mol] : 0.00396 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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)=-15486.864 E(kin)=319.032 temperature=24.821 | | Etotal =-15805.896 grad(E)=11.214 E(BOND)=699.745 E(ANGL)=309.808 | | E(DIHE)=1484.147 E(IMPR)=81.904 E(VDW )=1732.300 E(ELEC)=-20161.460 | | E(HARM)=0.000 E(CDIH)=0.511 E(NCS )=0.000 E(NOE )=47.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15833.475 E(kin)=333.611 temperature=25.956 | | Etotal =-16167.086 grad(E)=7.780 E(BOND)=619.566 E(ANGL)=247.101 | | E(DIHE)=1481.867 E(IMPR)=68.960 E(VDW )=1766.064 E(ELEC)=-20400.097 | | E(HARM)=0.000 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=48.313 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15707.928 E(kin)=363.754 temperature=28.301 | | Etotal =-16071.682 grad(E)=8.437 E(BOND)=630.067 E(ANGL)=255.491 | | E(DIHE)=1481.411 E(IMPR)=74.019 E(VDW )=1727.894 E(ELEC)=-20286.881 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=45.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.140 E(kin)=24.910 temperature=1.938 | | Etotal =87.295 grad(E)=0.749 E(BOND)=14.994 E(ANGL)=11.688 | | E(DIHE)=1.044 E(IMPR)=2.760 E(VDW )=16.482 E(ELEC)=72.827 | | E(HARM)=0.000 E(CDIH)=0.160 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 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15884.296 E(kin)=326.720 temperature=25.419 | | Etotal =-16211.015 grad(E)=7.135 E(BOND)=623.154 E(ANGL)=230.562 | | E(DIHE)=1482.413 E(IMPR)=71.395 E(VDW )=1840.657 E(ELEC)=-20509.266 | | E(HARM)=0.000 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=49.248 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15865.862 E(kin)=327.164 temperature=25.454 | | Etotal =-16193.026 grad(E)=7.576 E(BOND)=621.290 E(ANGL)=241.923 | | E(DIHE)=1481.484 E(IMPR)=72.897 E(VDW )=1808.877 E(ELEC)=-20467.237 | | E(HARM)=0.000 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=46.860 | | 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)=15.611 E(kin)=8.245 temperature=0.641 | | Etotal =15.438 grad(E)=0.349 E(BOND)=9.989 E(ANGL)=6.252 | | E(DIHE)=0.894 E(IMPR)=1.793 E(VDW )=24.117 E(ELEC)=34.593 | | E(HARM)=0.000 E(CDIH)=0.294 E(NCS )=0.000 E(NOE )=1.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15786.895 E(kin)=345.459 temperature=26.877 | | Etotal =-16132.354 grad(E)=8.006 E(BOND)=625.679 E(ANGL)=248.707 | | E(DIHE)=1481.447 E(IMPR)=73.458 E(VDW )=1768.385 E(ELEC)=-20377.059 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=46.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.501 E(kin)=26.057 temperature=2.027 | | Etotal =87.238 grad(E)=0.726 E(BOND)=13.474 E(ANGL)=11.570 | | E(DIHE)=0.973 E(IMPR)=2.394 E(VDW )=45.456 E(ELEC)=106.688 | | E(HARM)=0.000 E(CDIH)=0.241 E(NCS )=0.000 E(NOE )=1.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15875.905 E(kin)=329.191 temperature=25.612 | | Etotal =-16205.096 grad(E)=7.378 E(BOND)=619.088 E(ANGL)=234.389 | | E(DIHE)=1483.434 E(IMPR)=73.973 E(VDW )=1820.929 E(ELEC)=-20481.848 | | E(HARM)=0.000 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=44.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15882.935 E(kin)=320.536 temperature=24.938 | | Etotal =-16203.472 grad(E)=7.485 E(BOND)=620.932 E(ANGL)=239.513 | | E(DIHE)=1483.022 E(IMPR)=71.693 E(VDW )=1838.144 E(ELEC)=-20503.963 | | E(HARM)=0.000 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=46.273 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.597 E(kin)=4.758 temperature=0.370 | | Etotal =6.233 grad(E)=0.181 E(BOND)=7.367 E(ANGL)=3.919 | | E(DIHE)=2.133 E(IMPR)=2.684 E(VDW )=7.179 E(ELEC)=16.124 | | E(HARM)=0.000 E(CDIH)=0.334 E(NCS )=0.000 E(NOE )=1.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15818.908 E(kin)=337.152 temperature=26.231 | | Etotal =-16156.060 grad(E)=7.833 E(BOND)=624.096 E(ANGL)=245.642 | | E(DIHE)=1481.972 E(IMPR)=72.870 E(VDW )=1791.638 E(ELEC)=-20419.360 | | E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=46.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=100.238 E(kin)=24.458 temperature=1.903 | | Etotal =78.807 grad(E)=0.650 E(BOND)=12.006 E(ANGL)=10.637 | | E(DIHE)=1.643 E(IMPR)=2.630 E(VDW )=49.760 E(ELEC)=106.083 | | E(HARM)=0.000 E(CDIH)=0.279 E(NCS )=0.000 E(NOE )=1.829 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 542612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15859.236 E(kin)=315.216 temperature=24.524 | | Etotal =-16174.453 grad(E)=7.915 E(BOND)=632.052 E(ANGL)=247.339 | | E(DIHE)=1482.702 E(IMPR)=74.041 E(VDW )=1795.429 E(ELEC)=-20452.087 | | E(HARM)=0.000 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=45.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15871.693 E(kin)=319.176 temperature=24.832 | | Etotal =-16190.868 grad(E)=7.553 E(BOND)=621.090 E(ANGL)=239.877 | | E(DIHE)=1483.581 E(IMPR)=71.967 E(VDW )=1807.348 E(ELEC)=-20461.480 | | E(HARM)=0.000 E(CDIH)=0.758 E(NCS )=0.000 E(NOE )=45.990 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.075 E(kin)=3.732 temperature=0.290 | | Etotal =8.065 grad(E)=0.154 E(BOND)=7.143 E(ANGL)=4.475 | | E(DIHE)=0.861 E(IMPR)=2.147 E(VDW )=10.794 E(ELEC)=19.823 | | E(HARM)=0.000 E(CDIH)=0.203 E(NCS )=0.000 E(NOE )=1.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15832.104 E(kin)=332.658 temperature=25.881 | | Etotal =-16164.762 grad(E)=7.763 E(BOND)=623.345 E(ANGL)=244.201 | | E(DIHE)=1482.374 E(IMPR)=72.644 E(VDW )=1795.566 E(ELEC)=-20429.890 | | E(HARM)=0.000 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=46.165 | | 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 200 steps ----------------------- | E(kin)+E(total)=89.819 E(kin)=22.644 temperature=1.762 | | Etotal =70.010 grad(E)=0.581 E(BOND)=11.070 E(ANGL)=9.803 | | E(DIHE)=1.642 E(IMPR)=2.548 E(VDW )=43.960 E(ELEC)=94.186 | | E(HARM)=0.000 E(CDIH)=0.265 E(NCS )=0.000 E(NOE )=1.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.90682 0.57242 -28.83050 velocity [A/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= 12936 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16174.453 grad(E)=7.915 E(BOND)=632.052 E(ANGL)=247.339 | | E(DIHE)=1482.702 E(IMPR)=74.041 E(VDW )=1795.429 E(ELEC)=-20452.087 | | E(HARM)=0.000 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=45.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16182.203 grad(E)=7.587 E(BOND)=628.517 E(ANGL)=243.654 | | E(DIHE)=1482.657 E(IMPR)=73.535 E(VDW )=1795.338 E(ELEC)=-20451.965 | | E(HARM)=0.000 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=45.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16237.090 grad(E)=4.947 E(BOND)=601.758 E(ANGL)=218.359 | | E(DIHE)=1482.290 E(IMPR)=70.720 E(VDW )=1794.639 E(ELEC)=-20450.868 | | E(HARM)=0.000 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=45.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16269.310 grad(E)=4.275 E(BOND)=578.273 E(ANGL)=207.180 | | E(DIHE)=1481.882 E(IMPR)=72.519 E(VDW )=1793.978 E(ELEC)=-20449.169 | | E(HARM)=0.000 E(CDIH)=0.627 E(NCS )=0.000 E(NOE )=45.400 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16286.469 grad(E)=5.809 E(BOND)=559.050 E(ANGL)=203.072 | | E(DIHE)=1482.075 E(IMPR)=78.557 E(VDW )=1792.122 E(ELEC)=-20447.544 | | E(HARM)=0.000 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=45.558 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16289.357 grad(E)=4.047 E(BOND)=562.887 E(ANGL)=203.867 | | E(DIHE)=1481.995 E(IMPR)=71.136 E(VDW )=1792.600 E(ELEC)=-20447.992 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=45.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-16312.341 grad(E)=2.156 E(BOND)=551.579 E(ANGL)=198.003 | | E(DIHE)=1482.787 E(IMPR)=66.148 E(VDW )=1790.315 E(ELEC)=-20447.520 | | E(HARM)=0.000 E(CDIH)=0.670 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16314.279 grad(E)=2.546 E(BOND)=550.521 E(ANGL)=197.075 | | E(DIHE)=1483.128 E(IMPR)=66.394 E(VDW )=1789.509 E(ELEC)=-20447.339 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=45.747 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16320.828 grad(E)=3.348 E(BOND)=547.761 E(ANGL)=195.954 | | E(DIHE)=1482.905 E(IMPR)=67.956 E(VDW )=1786.978 E(ELEC)=-20448.886 | | E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=45.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16321.662 grad(E)=2.423 E(BOND)=548.134 E(ANGL)=196.037 | | E(DIHE)=1482.935 E(IMPR)=65.645 E(VDW )=1787.600 E(ELEC)=-20448.497 | | E(HARM)=0.000 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=45.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16331.424 grad(E)=1.807 E(BOND)=545.438 E(ANGL)=194.861 | | E(DIHE)=1482.672 E(IMPR)=64.414 E(VDW )=1785.203 E(ELEC)=-20450.556 | | E(HARM)=0.000 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=45.879 | | 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= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-16334.051 grad(E)=2.634 E(BOND)=545.030 E(ANGL)=194.781 | | E(DIHE)=1482.519 E(IMPR)=66.055 E(VDW )=1783.257 E(ELEC)=-20452.309 | | E(HARM)=0.000 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=45.951 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-16347.676 grad(E)=1.931 E(BOND)=544.523 E(ANGL)=193.728 | | E(DIHE)=1483.405 E(IMPR)=62.396 E(VDW )=1778.673 E(ELEC)=-20457.315 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=46.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16347.814 grad(E)=2.125 E(BOND)=544.900 E(ANGL)=193.846 | | E(DIHE)=1483.541 E(IMPR)=62.614 E(VDW )=1778.201 E(ELEC)=-20457.870 | | E(HARM)=0.000 E(CDIH)=0.652 E(NCS )=0.000 E(NOE )=46.302 | | 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= 0.0003 ----------------------- | Etotal =-16359.053 grad(E)=2.134 E(BOND)=544.456 E(ANGL)=190.904 | | E(DIHE)=1483.421 E(IMPR)=62.918 E(VDW )=1774.662 E(ELEC)=-20462.754 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=46.690 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-16359.825 grad(E)=2.765 E(BOND)=545.428 E(ANGL)=190.477 | | E(DIHE)=1483.408 E(IMPR)=64.215 E(VDW )=1773.559 E(ELEC)=-20464.403 | | E(HARM)=0.000 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=46.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16369.613 grad(E)=3.520 E(BOND)=548.070 E(ANGL)=188.647 | | E(DIHE)=1482.728 E(IMPR)=67.028 E(VDW )=1769.648 E(ELEC)=-20473.757 | | E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=47.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-16369.959 grad(E)=2.940 E(BOND)=547.360 E(ANGL)=188.730 | | E(DIHE)=1482.822 E(IMPR)=65.301 E(VDW )=1770.199 E(ELEC)=-20472.304 | | E(HARM)=0.000 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=47.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-16383.330 grad(E)=1.912 E(BOND)=548.251 E(ANGL)=188.388 | | E(DIHE)=1482.627 E(IMPR)=63.426 E(VDW )=1767.651 E(ELEC)=-20481.997 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=47.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-16384.845 grad(E)=2.445 E(BOND)=550.176 E(ANGL)=189.243 | | E(DIHE)=1482.571 E(IMPR)=64.442 E(VDW )=1766.702 E(ELEC)=-20486.520 | | E(HARM)=0.000 E(CDIH)=0.694 E(NCS )=0.000 E(NOE )=47.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16394.486 grad(E)=2.162 E(BOND)=552.397 E(ANGL)=189.723 | | E(DIHE)=1482.569 E(IMPR)=62.483 E(VDW )=1765.400 E(ELEC)=-20495.869 | | E(HARM)=0.000 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=48.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16394.526 grad(E)=2.027 E(BOND)=552.082 E(ANGL)=189.623 | | E(DIHE)=1482.565 E(IMPR)=62.264 E(VDW )=1765.455 E(ELEC)=-20495.307 | | E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=48.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-16400.113 grad(E)=1.945 E(BOND)=553.310 E(ANGL)=188.791 | | E(DIHE)=1482.641 E(IMPR)=61.583 E(VDW )=1764.924 E(ELEC)=-20500.236 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=48.186 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16400.259 grad(E)=1.653 E(BOND)=552.895 E(ANGL)=188.752 | | E(DIHE)=1482.625 E(IMPR)=61.196 E(VDW )=1764.974 E(ELEC)=-20499.559 | | E(HARM)=0.000 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=48.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16404.857 grad(E)=1.480 E(BOND)=552.152 E(ANGL)=187.990 | | E(DIHE)=1482.307 E(IMPR)=60.749 E(VDW )=1764.873 E(ELEC)=-20501.643 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=48.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16405.060 grad(E)=1.814 E(BOND)=552.149 E(ANGL)=187.917 | | E(DIHE)=1482.232 E(IMPR)=61.273 E(VDW )=1764.869 E(ELEC)=-20502.181 | | E(HARM)=0.000 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=48.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16411.797 grad(E)=1.320 E(BOND)=550.451 E(ANGL)=187.736 | | E(DIHE)=1481.901 E(IMPR)=59.848 E(VDW )=1765.124 E(ELEC)=-20505.242 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=47.780 | | 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= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-16413.105 grad(E)=1.839 E(BOND)=550.350 E(ANGL)=188.280 | | E(DIHE)=1481.702 E(IMPR)=60.211 E(VDW )=1765.438 E(ELEC)=-20507.305 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=47.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-16418.119 grad(E)=3.009 E(BOND)=548.678 E(ANGL)=189.016 | | E(DIHE)=1481.140 E(IMPR)=62.899 E(VDW )=1766.859 E(ELEC)=-20514.578 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=47.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-16418.949 grad(E)=2.127 E(BOND)=548.655 E(ANGL)=188.528 | | E(DIHE)=1481.278 E(IMPR)=60.831 E(VDW )=1766.396 E(ELEC)=-20512.591 | | E(HARM)=0.000 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=47.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16423.355 grad(E)=1.849 E(BOND)=548.107 E(ANGL)=189.178 | | E(DIHE)=1480.843 E(IMPR)=60.959 E(VDW )=1767.701 E(ELEC)=-20517.874 | | E(HARM)=0.000 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=47.069 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16423.639 grad(E)=1.424 E(BOND)=547.939 E(ANGL)=188.899 | | E(DIHE)=1480.924 E(IMPR)=60.252 E(VDW )=1767.411 E(ELEC)=-20516.833 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=47.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16426.793 grad(E)=0.977 E(BOND)=546.990 E(ANGL)=188.355 | | E(DIHE)=1480.877 E(IMPR)=59.683 E(VDW )=1767.866 E(ELEC)=-20518.182 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=46.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-16427.846 grad(E)=1.339 E(BOND)=546.663 E(ANGL)=188.156 | | E(DIHE)=1480.858 E(IMPR)=60.151 E(VDW )=1768.379 E(ELEC)=-20519.525 | | E(HARM)=0.000 E(CDIH)=0.618 E(NCS )=0.000 E(NOE )=46.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-16432.551 grad(E)=1.255 E(BOND)=545.868 E(ANGL)=187.392 | | E(DIHE)=1480.915 E(IMPR)=60.212 E(VDW )=1769.230 E(ELEC)=-20523.326 | | E(HARM)=0.000 E(CDIH)=0.591 E(NCS )=0.000 E(NOE )=46.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16432.908 grad(E)=1.638 E(BOND)=545.978 E(ANGL)=187.370 | | E(DIHE)=1480.967 E(IMPR)=60.833 E(VDW )=1769.584 E(ELEC)=-20524.692 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=46.466 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-16437.592 grad(E)=1.856 E(BOND)=546.963 E(ANGL)=188.117 | | E(DIHE)=1480.744 E(IMPR)=61.710 E(VDW )=1771.194 E(ELEC)=-20533.091 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=46.173 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16437.619 grad(E)=1.722 E(BOND)=546.821 E(ANGL)=188.012 | | E(DIHE)=1480.755 E(IMPR)=61.441 E(VDW )=1771.069 E(ELEC)=-20532.507 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=46.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16441.214 grad(E)=1.965 E(BOND)=548.690 E(ANGL)=189.053 | | E(DIHE)=1480.635 E(IMPR)=62.401 E(VDW )=1772.762 E(ELEC)=-20541.391 | | E(HARM)=0.000 E(CDIH)=0.631 E(NCS )=0.000 E(NOE )=46.006 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16441.427 grad(E)=1.554 E(BOND)=548.157 E(ANGL)=188.743 | | E(DIHE)=1480.644 E(IMPR)=61.652 E(VDW )=1772.410 E(ELEC)=-20539.694 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=46.039 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16445.349 grad(E)=1.144 E(BOND)=549.008 E(ANGL)=188.520 | | E(DIHE)=1480.722 E(IMPR)=61.247 E(VDW )=1773.533 E(ELEC)=-20544.924 | | E(HARM)=0.000 E(CDIH)=0.613 E(NCS )=0.000 E(NOE )=45.933 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-16445.643 grad(E)=1.451 E(BOND)=549.616 E(ANGL)=188.627 | | E(DIHE)=1480.760 E(IMPR)=61.663 E(VDW )=1773.976 E(ELEC)=-20546.793 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=45.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-16448.093 grad(E)=1.950 E(BOND)=550.252 E(ANGL)=187.559 | | E(DIHE)=1480.998 E(IMPR)=62.501 E(VDW )=1775.559 E(ELEC)=-20551.348 | | E(HARM)=0.000 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=45.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-16448.399 grad(E)=1.417 E(BOND)=549.936 E(ANGL)=187.722 | | E(DIHE)=1480.931 E(IMPR)=61.673 E(VDW )=1775.141 E(ELEC)=-20550.215 | | E(HARM)=0.000 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=45.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16451.802 grad(E)=0.895 E(BOND)=549.841 E(ANGL)=186.845 | | E(DIHE)=1480.957 E(IMPR)=60.730 E(VDW )=1776.388 E(ELEC)=-20552.950 | | E(HARM)=0.000 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=45.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16452.128 grad(E)=1.123 E(BOND)=550.148 E(ANGL)=186.696 | | E(DIHE)=1480.975 E(IMPR)=60.808 E(VDW )=1776.949 E(ELEC)=-20554.090 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=45.777 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-16455.140 grad(E)=0.864 E(BOND)=550.418 E(ANGL)=186.813 | | E(DIHE)=1480.853 E(IMPR)=60.407 E(VDW )=1778.138 E(ELEC)=-20558.294 | | E(HARM)=0.000 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=45.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-16455.406 grad(E)=1.123 E(BOND)=550.866 E(ANGL)=187.071 | | E(DIHE)=1480.812 E(IMPR)=60.574 E(VDW )=1778.642 E(ELEC)=-20559.962 | | E(HARM)=0.000 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=45.988 | | 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= 49 ------ stepsize= 0.0004 ----------------------- | Etotal =-16457.722 grad(E)=1.915 E(BOND)=550.652 E(ANGL)=186.362 | | E(DIHE)=1481.106 E(IMPR)=61.795 E(VDW )=1780.795 E(ELEC)=-20565.223 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=46.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-16457.940 grad(E)=1.459 E(BOND)=550.546 E(ANGL)=186.425 | | E(DIHE)=1481.031 E(IMPR)=61.065 E(VDW )=1780.287 E(ELEC)=-20564.035 | | E(HARM)=0.000 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=46.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16460.540 grad(E)=1.213 E(BOND)=549.719 E(ANGL)=185.320 | | E(DIHE)=1481.099 E(IMPR)=61.070 E(VDW )=1782.110 E(ELEC)=-20566.742 | | E(HARM)=0.000 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=46.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-16460.542 grad(E)=1.245 E(BOND)=549.712 E(ANGL)=185.300 | | E(DIHE)=1481.101 E(IMPR)=61.111 E(VDW )=1782.161 E(ELEC)=-20566.815 | | E(HARM)=0.000 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=46.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16462.976 grad(E)=0.827 E(BOND)=548.405 E(ANGL)=184.377 | | E(DIHE)=1480.856 E(IMPR)=60.577 E(VDW )=1783.561 E(ELEC)=-20567.706 | | E(HARM)=0.000 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=46.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-16463.191 grad(E)=1.044 E(BOND)=548.078 E(ANGL)=184.137 | | E(DIHE)=1480.771 E(IMPR)=60.757 E(VDW )=1784.140 E(ELEC)=-20568.058 | | E(HARM)=0.000 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=46.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-16465.192 grad(E)=1.004 E(BOND)=547.464 E(ANGL)=183.695 | | E(DIHE)=1480.772 E(IMPR)=60.613 E(VDW )=1785.661 E(ELEC)=-20570.382 | | E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=46.305 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-16465.202 grad(E)=1.079 E(BOND)=547.454 E(ANGL)=183.687 | | E(DIHE)=1480.773 E(IMPR)=60.677 E(VDW )=1785.782 E(ELEC)=-20570.562 | | E(HARM)=0.000 E(CDIH)=0.683 E(NCS )=0.000 E(NOE )=46.305 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-16466.839 grad(E)=1.169 E(BOND)=548.234 E(ANGL)=183.861 | | E(DIHE)=1480.609 E(IMPR)=61.068 E(VDW )=1787.484 E(ELEC)=-20575.053 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=46.320 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-16466.898 grad(E)=0.971 E(BOND)=548.042 E(ANGL)=183.793 | | E(DIHE)=1480.633 E(IMPR)=60.813 E(VDW )=1787.211 E(ELEC)=-20574.350 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=46.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16468.807 grad(E)=0.730 E(BOND)=548.882 E(ANGL)=184.097 | | E(DIHE)=1480.688 E(IMPR)=60.589 E(VDW )=1788.236 E(ELEC)=-20578.252 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=46.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-16469.139 grad(E)=1.020 E(BOND)=549.690 E(ANGL)=184.460 | | E(DIHE)=1480.732 E(IMPR)=60.806 E(VDW )=1788.905 E(ELEC)=-20580.692 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=46.362 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-16471.056 grad(E)=1.380 E(BOND)=550.492 E(ANGL)=183.990 | | E(DIHE)=1480.885 E(IMPR)=61.295 E(VDW )=1790.520 E(ELEC)=-20585.223 | | E(HARM)=0.000 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=46.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-16471.097 grad(E)=1.198 E(BOND)=550.330 E(ANGL)=184.007 | | E(DIHE)=1480.863 E(IMPR)=61.065 E(VDW )=1790.307 E(ELEC)=-20584.650 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=46.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16472.787 grad(E)=1.168 E(BOND)=550.570 E(ANGL)=183.349 | | E(DIHE)=1480.885 E(IMPR)=61.316 E(VDW )=1791.691 E(ELEC)=-20587.589 | | E(HARM)=0.000 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=46.326 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-16472.819 grad(E)=1.018 E(BOND)=550.494 E(ANGL)=183.391 | | E(DIHE)=1480.881 E(IMPR)=61.146 E(VDW )=1791.518 E(ELEC)=-20587.238 | | E(HARM)=0.000 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=46.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16474.413 grad(E)=0.714 E(BOND)=550.479 E(ANGL)=183.088 | | E(DIHE)=1480.955 E(IMPR)=60.969 E(VDW )=1792.346 E(ELEC)=-20589.217 | | E(HARM)=0.000 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=46.307 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-16474.549 grad(E)=0.910 E(BOND)=550.592 E(ANGL)=183.046 | | E(DIHE)=1480.992 E(IMPR)=61.165 E(VDW )=1792.684 E(ELEC)=-20589.987 | | E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=46.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-16476.305 grad(E)=0.727 E(BOND)=550.926 E(ANGL)=183.391 | | E(DIHE)=1480.998 E(IMPR)=60.855 E(VDW )=1793.856 E(ELEC)=-20593.246 | | E(HARM)=0.000 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=46.279 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-16476.443 grad(E)=0.936 E(BOND)=551.199 E(ANGL)=183.619 | | E(DIHE)=1481.005 E(IMPR)=60.970 E(VDW )=1794.307 E(ELEC)=-20594.445 | | E(HARM)=0.000 E(CDIH)=0.630 E(NCS )=0.000 E(NOE )=46.274 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-16477.786 grad(E)=1.345 E(BOND)=551.282 E(ANGL)=184.237 | | E(DIHE)=1481.146 E(IMPR)=61.170 E(VDW )=1796.072 E(ELEC)=-20598.506 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=46.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-16477.910 grad(E)=1.021 E(BOND)=551.179 E(ANGL)=184.035 | | E(DIHE)=1481.110 E(IMPR)=60.865 E(VDW )=1795.663 E(ELEC)=-20597.594 | | E(HARM)=0.000 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=46.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16479.397 grad(E)=0.864 E(BOND)=550.618 E(ANGL)=184.108 | | E(DIHE)=1481.131 E(IMPR)=60.689 E(VDW )=1797.019 E(ELEC)=-20599.705 | | E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=46.068 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-16479.397 grad(E)=0.876 E(BOND)=550.616 E(ANGL)=184.112 | | E(DIHE)=1481.131 E(IMPR)=60.698 E(VDW )=1797.039 E(ELEC)=-20599.734 | | E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=46.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16480.688 grad(E)=0.797 E(BOND)=549.617 E(ANGL)=183.766 | | E(DIHE)=1481.066 E(IMPR)=60.587 E(VDW )=1798.078 E(ELEC)=-20600.454 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=45.982 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-16480.731 grad(E)=0.953 E(BOND)=549.453 E(ANGL)=183.724 | | E(DIHE)=1481.053 E(IMPR)=60.704 E(VDW )=1798.312 E(ELEC)=-20600.610 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=45.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-16481.910 grad(E)=0.934 E(BOND)=548.751 E(ANGL)=183.414 | | E(DIHE)=1481.011 E(IMPR)=60.691 E(VDW )=1799.738 E(ELEC)=-20602.025 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=45.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-16481.926 grad(E)=0.831 E(BOND)=548.794 E(ANGL)=183.428 | | E(DIHE)=1481.015 E(IMPR)=60.607 E(VDW )=1799.587 E(ELEC)=-20601.879 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=45.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16483.155 grad(E)=0.576 E(BOND)=548.864 E(ANGL)=183.413 | | E(DIHE)=1480.975 E(IMPR)=60.538 E(VDW )=1800.704 E(ELEC)=-20604.066 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=45.747 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-16483.328 grad(E)=0.766 E(BOND)=549.041 E(ANGL)=183.496 | | E(DIHE)=1480.959 E(IMPR)=60.737 E(VDW )=1801.323 E(ELEC)=-20605.248 | | E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=45.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-16484.560 grad(E)=0.746 E(BOND)=549.645 E(ANGL)=183.519 | | E(DIHE)=1481.015 E(IMPR)=60.880 E(VDW )=1803.093 E(ELEC)=-20608.951 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=45.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-16484.561 grad(E)=0.772 E(BOND)=549.679 E(ANGL)=183.527 | | E(DIHE)=1481.018 E(IMPR)=60.906 E(VDW )=1803.158 E(ELEC)=-20609.083 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=45.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-16485.641 grad(E)=1.066 E(BOND)=550.119 E(ANGL)=183.306 | | E(DIHE)=1481.012 E(IMPR)=61.084 E(VDW )=1805.148 E(ELEC)=-20612.417 | | E(HARM)=0.000 E(CDIH)=0.616 E(NCS )=0.000 E(NOE )=45.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-16485.658 grad(E)=0.944 E(BOND)=550.039 E(ANGL)=183.311 | | E(DIHE)=1481.012 E(IMPR)=60.984 E(VDW )=1804.925 E(ELEC)=-20612.051 | | E(HARM)=0.000 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=45.500 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16486.732 grad(E)=0.796 E(BOND)=550.502 E(ANGL)=183.056 | | E(DIHE)=1481.058 E(IMPR)=60.699 E(VDW )=1806.728 E(ELEC)=-20614.795 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=45.439 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-16486.733 grad(E)=0.779 E(BOND)=550.488 E(ANGL)=183.058 | | E(DIHE)=1481.057 E(IMPR)=60.691 E(VDW )=1806.690 E(ELEC)=-20614.739 | | E(HARM)=0.000 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=45.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16487.827 grad(E)=0.551 E(BOND)=550.829 E(ANGL)=182.770 | | E(DIHE)=1481.059 E(IMPR)=60.490 E(VDW )=1807.955 E(ELEC)=-20616.901 | | E(HARM)=0.000 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=45.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-16488.184 grad(E)=0.778 E(BOND)=551.401 E(ANGL)=182.626 | | E(DIHE)=1481.071 E(IMPR)=60.588 E(VDW )=1809.224 E(ELEC)=-20619.023 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=45.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0004 ----------------------- | Etotal =-16488.851 grad(E)=1.337 E(BOND)=552.744 E(ANGL)=182.900 | | E(DIHE)=1481.065 E(IMPR)=61.288 E(VDW )=1811.843 E(ELEC)=-20624.611 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=45.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-16489.124 grad(E)=0.825 E(BOND)=552.180 E(ANGL)=182.742 | | E(DIHE)=1481.065 E(IMPR)=60.711 E(VDW )=1810.915 E(ELEC)=-20622.657 | | E(HARM)=0.000 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=45.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16490.224 grad(E)=0.598 E(BOND)=552.808 E(ANGL)=183.056 | | E(DIHE)=1480.931 E(IMPR)=60.632 E(VDW )=1812.590 E(ELEC)=-20626.185 | | E(HARM)=0.000 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=45.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16490.257 grad(E)=0.700 E(BOND)=552.994 E(ANGL)=183.152 | | E(DIHE)=1480.905 E(IMPR)=60.710 E(VDW )=1812.939 E(ELEC)=-20626.907 | | E(HARM)=0.000 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=45.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-16491.295 grad(E)=0.597 E(BOND)=552.653 E(ANGL)=182.945 | | E(DIHE)=1480.829 E(IMPR)=60.624 E(VDW )=1814.364 E(ELEC)=-20628.675 | | E(HARM)=0.000 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=45.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-16491.378 grad(E)=0.777 E(BOND)=552.615 E(ANGL)=182.927 | | E(DIHE)=1480.805 E(IMPR)=60.730 E(VDW )=1814.904 E(ELEC)=-20629.332 | | E(HARM)=0.000 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=45.381 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-16492.088 grad(E)=1.182 E(BOND)=551.742 E(ANGL)=182.611 | | E(DIHE)=1480.798 E(IMPR)=61.040 E(VDW )=1816.941 E(ELEC)=-20631.203 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=45.403 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-16492.198 grad(E)=0.839 E(BOND)=551.927 E(ANGL)=182.661 | | E(DIHE)=1480.798 E(IMPR)=60.750 E(VDW )=1816.389 E(ELEC)=-20630.703 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=45.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16493.249 grad(E)=0.593 E(BOND)=551.307 E(ANGL)=182.548 | | E(DIHE)=1480.870 E(IMPR)=60.584 E(VDW )=1817.859 E(ELEC)=-20632.378 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=45.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-16493.339 grad(E)=0.756 E(BOND)=551.147 E(ANGL)=182.556 | | E(DIHE)=1480.902 E(IMPR)=60.686 E(VDW )=1818.442 E(ELEC)=-20633.030 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=45.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-16494.512 grad(E)=0.548 E(BOND)=551.141 E(ANGL)=182.776 | | E(DIHE)=1480.966 E(IMPR)=60.470 E(VDW )=1820.098 E(ELEC)=-20635.875 | | E(HARM)=0.000 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=45.320 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-16494.600 grad(E)=0.694 E(BOND)=551.230 E(ANGL)=182.922 | | E(DIHE)=1480.993 E(IMPR)=60.548 E(VDW )=1820.703 E(ELEC)=-20636.894 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=45.302 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-16495.664 grad(E)=0.738 E(BOND)=551.338 E(ANGL)=183.017 | | E(DIHE)=1480.976 E(IMPR)=60.519 E(VDW )=1822.735 E(ELEC)=-20640.137 | | E(HARM)=0.000 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=45.288 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-16495.664 grad(E)=0.740 E(BOND)=551.339 E(ANGL)=183.018 | | E(DIHE)=1480.976 E(IMPR)=60.520 E(VDW )=1822.741 E(ELEC)=-20640.145 | | E(HARM)=0.000 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=45.288 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-16496.247 grad(E)=1.072 E(BOND)=551.293 E(ANGL)=182.739 | | E(DIHE)=1480.999 E(IMPR)=60.932 E(VDW )=1824.741 E(ELEC)=-20642.890 | | E(HARM)=0.000 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=45.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-16496.397 grad(E)=0.702 E(BOND)=551.249 E(ANGL)=182.787 | | E(DIHE)=1480.990 E(IMPR)=60.582 E(VDW )=1824.112 E(ELEC)=-20642.038 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=45.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16497.251 grad(E)=0.548 E(BOND)=551.076 E(ANGL)=182.347 | | E(DIHE)=1480.909 E(IMPR)=60.652 E(VDW )=1825.376 E(ELEC)=-20643.583 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=45.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-16497.330 grad(E)=0.717 E(BOND)=551.084 E(ANGL)=182.221 | | E(DIHE)=1480.878 E(IMPR)=60.805 E(VDW )=1825.899 E(ELEC)=-20644.212 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=45.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-16497.956 grad(E)=0.985 E(BOND)=551.808 E(ANGL)=182.049 | | E(DIHE)=1480.846 E(IMPR)=60.854 E(VDW )=1827.757 E(ELEC)=-20647.345 | | E(HARM)=0.000 E(CDIH)=0.560 E(NCS )=0.000 E(NOE )=45.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-16498.032 grad(E)=0.721 E(BOND)=551.590 E(ANGL)=182.064 | | E(DIHE)=1480.852 E(IMPR)=60.686 E(VDW )=1827.294 E(ELEC)=-20646.573 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=45.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16498.868 grad(E)=0.585 E(BOND)=552.578 E(ANGL)=182.166 | | E(DIHE)=1480.833 E(IMPR)=60.491 E(VDW )=1828.637 E(ELEC)=-20649.691 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=45.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16498.900 grad(E)=0.703 E(BOND)=552.855 E(ANGL)=182.220 | | E(DIHE)=1480.830 E(IMPR)=60.531 E(VDW )=1828.957 E(ELEC)=-20650.426 | | E(HARM)=0.000 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=45.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-16499.755 grad(E)=0.613 E(BOND)=553.878 E(ANGL)=182.306 | | E(DIHE)=1480.743 E(IMPR)=60.448 E(VDW )=1830.443 E(ELEC)=-20653.795 | | E(HARM)=0.000 E(CDIH)=0.608 E(NCS )=0.000 E(NOE )=45.614 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-16499.756 grad(E)=0.636 E(BOND)=553.924 E(ANGL)=182.313 | | E(DIHE)=1480.740 E(IMPR)=60.463 E(VDW )=1830.500 E(ELEC)=-20653.922 | | E(HARM)=0.000 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=45.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-16500.716 grad(E)=0.459 E(BOND)=553.730 E(ANGL)=181.960 | | E(DIHE)=1480.763 E(IMPR)=60.270 E(VDW )=1831.881 E(ELEC)=-20655.585 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=45.636 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0002 ----------------------- | Etotal =-16500.872 grad(E)=0.625 E(BOND)=553.775 E(ANGL)=181.855 | | E(DIHE)=1480.780 E(IMPR)=60.277 E(VDW )=1832.714 E(ELEC)=-20656.568 | | E(HARM)=0.000 E(CDIH)=0.646 E(NCS )=0.000 E(NOE )=45.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0004 ----------------------- | Etotal =-16501.303 grad(E)=1.353 E(BOND)=553.359 E(ANGL)=181.821 | | E(DIHE)=1480.773 E(IMPR)=60.973 E(VDW )=1834.734 E(ELEC)=-20659.175 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=45.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0002 ----------------------- | Etotal =-16501.548 grad(E)=0.811 E(BOND)=553.431 E(ANGL)=181.789 | | E(DIHE)=1480.773 E(IMPR)=60.448 E(VDW )=1833.968 E(ELEC)=-20658.200 | | E(HARM)=0.000 E(CDIH)=0.613 E(NCS )=0.000 E(NOE )=45.628 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16502.374 grad(E)=0.510 E(BOND)=553.322 E(ANGL)=181.929 | | E(DIHE)=1480.714 E(IMPR)=60.469 E(VDW )=1835.178 E(ELEC)=-20660.153 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=45.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-16502.416 grad(E)=0.612 E(BOND)=553.348 E(ANGL)=182.001 | | E(DIHE)=1480.698 E(IMPR)=60.568 E(VDW )=1835.524 E(ELEC)=-20660.702 | | E(HARM)=0.000 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=45.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16503.146 grad(E)=0.458 E(BOND)=553.261 E(ANGL)=182.264 | | E(DIHE)=1480.522 E(IMPR)=60.643 E(VDW )=1836.353 E(ELEC)=-20662.316 | | E(HARM)=0.000 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=45.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-16503.357 grad(E)=0.673 E(BOND)=553.325 E(ANGL)=182.591 | | E(DIHE)=1480.371 E(IMPR)=60.895 E(VDW )=1837.109 E(ELEC)=-20663.760 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=45.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-16503.942 grad(E)=0.971 E(BOND)=552.884 E(ANGL)=182.742 | | E(DIHE)=1480.168 E(IMPR)=61.231 E(VDW )=1838.661 E(ELEC)=-20665.751 | | E(HARM)=0.000 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=45.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-16504.040 grad(E)=0.679 E(BOND)=552.955 E(ANGL)=182.666 | | E(DIHE)=1480.222 E(IMPR)=60.973 E(VDW )=1838.230 E(ELEC)=-20665.207 | | E(HARM)=0.000 E(CDIH)=0.646 E(NCS )=0.000 E(NOE )=45.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-16504.790 grad(E)=0.563 E(BOND)=552.396 E(ANGL)=182.459 | | E(DIHE)=1480.304 E(IMPR)=60.950 E(VDW )=1839.269 E(ELEC)=-20666.309 | | E(HARM)=0.000 E(CDIH)=0.631 E(NCS )=0.000 E(NOE )=45.510 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16504.797 grad(E)=0.619 E(BOND)=552.354 E(ANGL)=182.448 | | E(DIHE)=1480.314 E(IMPR)=60.987 E(VDW )=1839.382 E(ELEC)=-20666.427 | | E(HARM)=0.000 E(CDIH)=0.630 E(NCS )=0.000 E(NOE )=45.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-16505.486 grad(E)=0.594 E(BOND)=552.275 E(ANGL)=182.366 | | E(DIHE)=1480.259 E(IMPR)=61.098 E(VDW )=1840.268 E(ELEC)=-20667.930 | | E(HARM)=0.000 E(CDIH)=0.608 E(NCS )=0.000 E(NOE )=45.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-16505.493 grad(E)=0.654 E(BOND)=552.284 E(ANGL)=182.368 | | E(DIHE)=1480.254 E(IMPR)=61.145 E(VDW )=1840.363 E(ELEC)=-20668.088 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=45.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-16505.943 grad(E)=0.873 E(BOND)=552.840 E(ANGL)=182.492 | | E(DIHE)=1480.200 E(IMPR)=61.448 E(VDW )=1841.452 E(ELEC)=-20670.599 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=45.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-16506.007 grad(E)=0.623 E(BOND)=552.664 E(ANGL)=182.441 | | E(DIHE)=1480.213 E(IMPR)=61.243 E(VDW )=1841.165 E(ELEC)=-20669.946 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=45.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16506.685 grad(E)=0.418 E(BOND)=553.210 E(ANGL)=182.549 | | E(DIHE)=1480.320 E(IMPR)=61.059 E(VDW )=1841.985 E(ELEC)=-20672.048 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=45.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-16506.861 grad(E)=0.564 E(BOND)=553.798 E(ANGL)=182.721 | | E(DIHE)=1480.414 E(IMPR)=61.052 E(VDW )=1842.674 E(ELEC)=-20673.788 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=45.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-16507.687 grad(E)=0.517 E(BOND)=554.275 E(ANGL)=182.425 | | E(DIHE)=1480.356 E(IMPR)=61.134 E(VDW )=1843.907 E(ELEC)=-20676.088 | | E(HARM)=0.000 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=45.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-16507.716 grad(E)=0.620 E(BOND)=554.437 E(ANGL)=182.394 | | E(DIHE)=1480.345 E(IMPR)=61.211 E(VDW )=1844.191 E(ELEC)=-20676.607 | | E(HARM)=0.000 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=45.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-16508.020 grad(E)=1.090 E(BOND)=554.814 E(ANGL)=181.901 | | E(DIHE)=1480.177 E(IMPR)=61.607 E(VDW )=1845.875 E(ELEC)=-20678.782 | | E(HARM)=0.000 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=45.754 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-16508.236 grad(E)=0.615 E(BOND)=554.610 E(ANGL)=182.058 | | E(DIHE)=1480.241 E(IMPR)=61.220 E(VDW )=1845.210 E(ELEC)=-20677.933 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=45.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-16508.897 grad(E)=0.452 E(BOND)=554.697 E(ANGL)=181.770 | | E(DIHE)=1480.303 E(IMPR)=61.030 E(VDW )=1846.259 E(ELEC)=-20679.349 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=45.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-16508.965 grad(E)=0.589 E(BOND)=554.804 E(ANGL)=181.687 | | E(DIHE)=1480.332 E(IMPR)=61.046 E(VDW )=1846.725 E(ELEC)=-20679.968 | | E(HARM)=0.000 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=45.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-16509.393 grad(E)=0.881 E(BOND)=555.024 E(ANGL)=181.792 | | E(DIHE)=1480.427 E(IMPR)=61.246 E(VDW )=1848.043 E(ELEC)=-20682.321 | | E(HARM)=0.000 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=45.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-16509.457 grad(E)=0.629 E(BOND)=554.934 E(ANGL)=181.744 | | E(DIHE)=1480.401 E(IMPR)=61.073 E(VDW )=1847.691 E(ELEC)=-20681.698 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=45.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16510.029 grad(E)=0.475 E(BOND)=554.897 E(ANGL)=181.838 | | E(DIHE)=1480.402 E(IMPR)=61.094 E(VDW )=1848.679 E(ELEC)=-20683.314 | | E(HARM)=0.000 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=45.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-16510.044 grad(E)=0.553 E(BOND)=554.916 E(ANGL)=181.871 | | E(DIHE)=1480.402 E(IMPR)=61.148 E(VDW )=1848.870 E(ELEC)=-20683.621 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=45.775 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-16510.611 grad(E)=0.429 E(BOND)=554.468 E(ANGL)=181.853 | | E(DIHE)=1480.347 E(IMPR)=60.947 E(VDW )=1849.818 E(ELEC)=-20684.438 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=45.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-16510.655 grad(E)=0.547 E(BOND)=554.348 E(ANGL)=181.872 | | E(DIHE)=1480.330 E(IMPR)=60.959 E(VDW )=1850.170 E(ELEC)=-20684.736 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=45.815 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-16511.282 grad(E)=0.508 E(BOND)=553.517 E(ANGL)=181.733 | | E(DIHE)=1480.242 E(IMPR)=60.890 E(VDW )=1851.367 E(ELEC)=-20685.517 | | E(HARM)=0.000 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=45.861 | | E(COUP)=0.000 E(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 =-16511.283 grad(E)=0.528 E(BOND)=553.490 E(ANGL)=181.731 | | E(DIHE)=1480.238 E(IMPR)=60.900 E(VDW )=1851.416 E(ELEC)=-20685.549 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=45.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-16511.814 grad(E)=0.692 E(BOND)=553.103 E(ANGL)=181.914 | | E(DIHE)=1480.230 E(IMPR)=60.974 E(VDW )=1852.648 E(ELEC)=-20687.236 | | E(HARM)=0.000 E(CDIH)=0.634 E(NCS )=0.000 E(NOE )=45.919 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-16511.818 grad(E)=0.633 E(BOND)=553.124 E(ANGL)=181.892 | | E(DIHE)=1480.231 E(IMPR)=60.940 E(VDW )=1852.544 E(ELEC)=-20687.097 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=45.914 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16512.273 grad(E)=0.610 E(BOND)=553.202 E(ANGL)=182.279 | | E(DIHE)=1480.154 E(IMPR)=60.976 E(VDW )=1853.696 E(ELEC)=-20689.170 | | E(HARM)=0.000 E(CDIH)=0.613 E(NCS )=0.000 E(NOE )=45.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-16512.283 grad(E)=0.525 E(BOND)=553.178 E(ANGL)=182.219 | | E(DIHE)=1480.164 E(IMPR)=60.926 E(VDW )=1853.544 E(ELEC)=-20688.901 | | E(HARM)=0.000 E(CDIH)=0.615 E(NCS )=0.000 E(NOE )=45.970 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16512.743 grad(E)=0.384 E(BOND)=553.354 E(ANGL)=182.321 | | E(DIHE)=1480.090 E(IMPR)=60.939 E(VDW )=1854.182 E(ELEC)=-20690.232 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=46.006 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-16512.846 grad(E)=0.542 E(BOND)=553.556 E(ANGL)=182.440 | | E(DIHE)=1480.037 E(IMPR)=61.065 E(VDW )=1854.663 E(ELEC)=-20691.224 | | E(HARM)=0.000 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=46.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-16513.250 grad(E)=0.722 E(BOND)=553.961 E(ANGL)=182.207 | | E(DIHE)=1480.055 E(IMPR)=61.247 E(VDW )=1855.714 E(ELEC)=-20693.051 | | E(HARM)=0.000 E(CDIH)=0.572 E(NCS )=0.000 E(NOE )=46.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-16513.285 grad(E)=0.550 E(BOND)=553.846 E(ANGL)=182.244 | | E(DIHE)=1480.050 E(IMPR)=61.127 E(VDW )=1855.481 E(ELEC)=-20692.649 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=46.042 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16513.815 grad(E)=0.410 E(BOND)=554.150 E(ANGL)=181.838 | | E(DIHE)=1480.053 E(IMPR)=61.059 E(VDW )=1856.227 E(ELEC)=-20693.741 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=46.018 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-16513.839 grad(E)=0.494 E(BOND)=554.262 E(ANGL)=181.753 | | E(DIHE)=1480.055 E(IMPR)=61.096 E(VDW )=1856.425 E(ELEC)=-20694.025 | | E(HARM)=0.000 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=46.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-16514.365 grad(E)=0.407 E(BOND)=554.793 E(ANGL)=181.609 | | E(DIHE)=1480.003 E(IMPR)=61.023 E(VDW )=1857.103 E(ELEC)=-20695.477 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=46.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-16514.381 grad(E)=0.479 E(BOND)=554.931 E(ANGL)=181.597 | | E(DIHE)=1479.995 E(IMPR)=61.048 E(VDW )=1857.244 E(ELEC)=-20695.775 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=46.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-16514.831 grad(E)=0.623 E(BOND)=555.613 E(ANGL)=181.787 | | E(DIHE)=1480.047 E(IMPR)=61.007 E(VDW )=1858.039 E(ELEC)=-20697.885 | | E(HARM)=0.000 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=45.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-16514.836 grad(E)=0.560 E(BOND)=555.532 E(ANGL)=181.760 | | E(DIHE)=1480.041 E(IMPR)=60.984 E(VDW )=1857.959 E(ELEC)=-20697.676 | | E(HARM)=0.000 E(CDIH)=0.593 E(NCS )=0.000 E(NOE )=45.970 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16515.170 grad(E)=0.666 E(BOND)=555.756 E(ANGL)=181.972 | | E(DIHE)=1480.011 E(IMPR)=61.029 E(VDW )=1858.626 E(ELEC)=-20699.093 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=45.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-16515.195 grad(E)=0.513 E(BOND)=555.692 E(ANGL)=181.916 | | E(DIHE)=1480.016 E(IMPR)=60.954 E(VDW )=1858.484 E(ELEC)=-20698.795 | | E(HARM)=0.000 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=45.927 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-16515.622 grad(E)=0.344 E(BOND)=555.351 E(ANGL)=181.841 | | E(DIHE)=1479.968 E(IMPR)=60.953 E(VDW )=1858.873 E(ELEC)=-20699.100 | | E(HARM)=0.000 E(CDIH)=0.615 E(NCS )=0.000 E(NOE )=45.880 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-16515.718 grad(E)=0.455 E(BOND)=555.169 E(ANGL)=181.827 | | E(DIHE)=1479.936 E(IMPR)=61.044 E(VDW )=1859.169 E(ELEC)=-20699.327 | | E(HARM)=0.000 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=45.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-16516.206 grad(E)=0.428 E(BOND)=554.435 E(ANGL)=181.642 | | E(DIHE)=1479.842 E(IMPR)=61.178 E(VDW )=1859.651 E(ELEC)=-20699.343 | | E(HARM)=0.000 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=45.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-16516.224 grad(E)=0.515 E(BOND)=554.296 E(ANGL)=181.617 | | E(DIHE)=1479.823 E(IMPR)=61.251 E(VDW )=1859.764 E(ELEC)=-20699.345 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=45.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-16516.576 grad(E)=0.693 E(BOND)=553.943 E(ANGL)=181.778 | | E(DIHE)=1479.766 E(IMPR)=61.449 E(VDW )=1860.264 E(ELEC)=-20700.077 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=45.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-16516.612 grad(E)=0.519 E(BOND)=554.002 E(ANGL)=181.726 | | E(DIHE)=1479.778 E(IMPR)=61.328 E(VDW )=1860.145 E(ELEC)=-20699.908 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=45.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-16517.039 grad(E)=0.452 E(BOND)=554.042 E(ANGL)=182.026 | | E(DIHE)=1479.698 E(IMPR)=61.352 E(VDW )=1860.469 E(ELEC)=-20700.898 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=45.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-16517.044 grad(E)=0.499 E(BOND)=554.058 E(ANGL)=182.067 | | E(DIHE)=1479.689 E(IMPR)=61.379 E(VDW )=1860.506 E(ELEC)=-20701.010 | | E(HARM)=0.000 E(CDIH)=0.617 E(NCS )=0.000 E(NOE )=45.650 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-16517.470 grad(E)=0.497 E(BOND)=554.103 E(ANGL)=182.362 | | E(DIHE)=1479.558 E(IMPR)=61.380 E(VDW )=1860.787 E(ELEC)=-20701.851 | | E(HARM)=0.000 E(CDIH)=0.627 E(NCS )=0.000 E(NOE )=45.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-16517.472 grad(E)=0.529 E(BOND)=554.113 E(ANGL)=182.386 | | E(DIHE)=1479.550 E(IMPR)=61.395 E(VDW )=1860.806 E(ELEC)=-20701.907 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=45.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16517.791 grad(E)=0.596 E(BOND)=554.100 E(ANGL)=182.410 | | E(DIHE)=1479.585 E(IMPR)=61.401 E(VDW )=1861.088 E(ELEC)=-20702.441 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=45.455 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-16517.813 grad(E)=0.468 E(BOND)=554.086 E(ANGL)=182.395 | | E(DIHE)=1479.578 E(IMPR)=61.345 E(VDW )=1861.029 E(ELEC)=-20702.334 | | E(HARM)=0.000 E(CDIH)=0.613 E(NCS )=0.000 E(NOE )=45.476 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16518.195 grad(E)=0.315 E(BOND)=554.049 E(ANGL)=182.173 | | E(DIHE)=1479.622 E(IMPR)=61.272 E(VDW )=1861.219 E(ELEC)=-20702.529 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=45.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-16518.267 grad(E)=0.418 E(BOND)=554.090 E(ANGL)=182.060 | | E(DIHE)=1479.655 E(IMPR)=61.295 E(VDW )=1861.348 E(ELEC)=-20702.655 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=45.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-16518.687 grad(E)=0.397 E(BOND)=554.639 E(ANGL)=182.046 | | E(DIHE)=1479.580 E(IMPR)=61.295 E(VDW )=1861.561 E(ELEC)=-20703.674 | | E(HARM)=0.000 E(CDIH)=0.599 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-16518.702 grad(E)=0.475 E(BOND)=554.789 E(ANGL)=182.058 | | E(DIHE)=1479.563 E(IMPR)=61.331 E(VDW )=1861.612 E(ELEC)=-20703.904 | | E(HARM)=0.000 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=45.245 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-16518.897 grad(E)=0.787 E(BOND)=555.758 E(ANGL)=182.202 | | E(DIHE)=1479.422 E(IMPR)=61.568 E(VDW )=1861.822 E(ELEC)=-20705.471 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=45.178 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-16518.982 grad(E)=0.483 E(BOND)=555.387 E(ANGL)=182.134 | | E(DIHE)=1479.471 E(IMPR)=61.377 E(VDW )=1861.745 E(ELEC)=-20704.914 | | E(HARM)=0.000 E(CDIH)=0.615 E(NCS )=0.000 E(NOE )=45.202 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-16519.329 grad(E)=0.365 E(BOND)=555.806 E(ANGL)=182.100 | | E(DIHE)=1479.473 E(IMPR)=61.335 E(VDW )=1861.821 E(ELEC)=-20705.677 | | E(HARM)=0.000 E(CDIH)=0.616 E(NCS )=0.000 E(NOE )=45.197 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-16519.350 grad(E)=0.453 E(BOND)=555.958 E(ANGL)=182.103 | | E(DIHE)=1479.474 E(IMPR)=61.369 E(VDW )=1861.846 E(ELEC)=-20705.912 | | E(HARM)=0.000 E(CDIH)=0.617 E(NCS )=0.000 E(NOE )=45.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16519.723 grad(E)=0.370 E(BOND)=555.981 E(ANGL)=181.941 | | E(DIHE)=1479.467 E(IMPR)=61.258 E(VDW )=1861.845 E(ELEC)=-20706.062 | | E(HARM)=0.000 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=45.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-16519.736 grad(E)=0.438 E(BOND)=556.004 E(ANGL)=181.916 | | E(DIHE)=1479.467 E(IMPR)=61.271 E(VDW )=1861.847 E(ELEC)=-20706.094 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=45.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-16520.112 grad(E)=0.435 E(BOND)=555.708 E(ANGL)=181.719 | | E(DIHE)=1479.522 E(IMPR)=61.126 E(VDW )=1861.814 E(ELEC)=-20705.909 | | E(HARM)=0.000 E(CDIH)=0.631 E(NCS )=0.000 E(NOE )=45.277 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-16520.113 grad(E)=0.453 E(BOND)=555.700 E(ANGL)=181.713 | | E(DIHE)=1479.525 E(IMPR)=61.128 E(VDW )=1861.813 E(ELEC)=-20705.901 | | E(HARM)=0.000 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=45.279 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-16520.385 grad(E)=0.577 E(BOND)=555.513 E(ANGL)=181.820 | | E(DIHE)=1479.566 E(IMPR)=61.048 E(VDW )=1861.764 E(ELEC)=-20706.041 | | E(HARM)=0.000 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=45.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-16520.408 grad(E)=0.444 E(BOND)=555.537 E(ANGL)=181.788 | | E(DIHE)=1479.557 E(IMPR)=61.012 E(VDW )=1861.773 E(ELEC)=-20706.011 | | E(HARM)=0.000 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=45.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16520.753 grad(E)=0.326 E(BOND)=555.447 E(ANGL)=182.084 | | E(DIHE)=1479.617 E(IMPR)=60.766 E(VDW )=1861.680 E(ELEC)=-20706.303 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=45.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-16520.776 grad(E)=0.402 E(BOND)=555.446 E(ANGL)=182.198 | | E(DIHE)=1479.638 E(IMPR)=60.727 E(VDW )=1861.652 E(ELEC)=-20706.398 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=45.356 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-16521.051 grad(E)=0.534 E(BOND)=555.088 E(ANGL)=182.220 | | E(DIHE)=1479.691 E(IMPR)=60.659 E(VDW )=1861.521 E(ELEC)=-20706.274 | | E(HARM)=0.000 E(CDIH)=0.615 E(NCS )=0.000 E(NOE )=45.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-16521.053 grad(E)=0.490 E(BOND)=555.112 E(ANGL)=182.215 | | E(DIHE)=1479.687 E(IMPR)=60.649 E(VDW )=1861.531 E(ELEC)=-20706.285 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=45.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16521.342 grad(E)=0.392 E(BOND)=554.690 E(ANGL)=182.009 | | E(DIHE)=1479.686 E(IMPR)=60.640 E(VDW )=1861.418 E(ELEC)=-20705.914 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=45.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-16521.342 grad(E)=0.407 E(BOND)=554.675 E(ANGL)=182.002 | | E(DIHE)=1479.686 E(IMPR)=60.646 E(VDW )=1861.413 E(ELEC)=-20705.899 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=45.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-16521.629 grad(E)=0.288 E(BOND)=554.416 E(ANGL)=181.787 | | E(DIHE)=1479.691 E(IMPR)=60.644 E(VDW )=1861.327 E(ELEC)=-20705.670 | | E(HARM)=0.000 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=45.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-16521.705 grad(E)=0.391 E(BOND)=554.251 E(ANGL)=181.637 | | E(DIHE)=1479.697 E(IMPR)=60.712 E(VDW )=1861.259 E(ELEC)=-20705.475 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=45.570 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0004 ----------------------- | Etotal =-16522.034 grad(E)=0.405 E(BOND)=554.540 E(ANGL)=181.699 | | E(DIHE)=1479.646 E(IMPR)=60.784 E(VDW )=1861.184 E(ELEC)=-20706.112 | | E(HARM)=0.000 E(CDIH)=0.627 E(NCS )=0.000 E(NOE )=45.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-16522.034 grad(E)=0.402 E(BOND)=554.537 E(ANGL)=181.698 | | E(DIHE)=1479.647 E(IMPR)=60.783 E(VDW )=1861.185 E(ELEC)=-20706.108 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=45.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-16522.308 grad(E)=0.535 E(BOND)=555.098 E(ANGL)=181.698 | | E(DIHE)=1479.566 E(IMPR)=60.913 E(VDW )=1861.146 E(ELEC)=-20706.947 | | E(HARM)=0.000 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=45.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-16522.316 grad(E)=0.457 E(BOND)=555.007 E(ANGL)=181.691 | | E(DIHE)=1479.577 E(IMPR)=60.867 E(VDW )=1861.151 E(ELEC)=-20706.828 | | E(HARM)=0.000 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=45.598 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16522.577 grad(E)=0.427 E(BOND)=555.405 E(ANGL)=181.570 | | E(DIHE)=1479.578 E(IMPR)=60.888 E(VDW )=1861.098 E(ELEC)=-20707.333 | | E(HARM)=0.000 E(CDIH)=0.627 E(NCS )=0.000 E(NOE )=45.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-16522.578 grad(E)=0.399 E(BOND)=555.373 E(ANGL)=181.576 | | E(DIHE)=1479.578 E(IMPR)=60.875 E(VDW )=1861.102 E(ELEC)=-20707.299 | | E(HARM)=0.000 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=45.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16522.842 grad(E)=0.335 E(BOND)=555.347 E(ANGL)=181.376 | | E(DIHE)=1479.673 E(IMPR)=60.826 E(VDW )=1861.044 E(ELEC)=-20707.333 | | E(HARM)=0.000 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=45.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-16522.869 grad(E)=0.442 E(BOND)=555.357 E(ANGL)=181.304 | | E(DIHE)=1479.715 E(IMPR)=60.851 E(VDW )=1861.021 E(ELEC)=-20707.347 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=45.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.034, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.661 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.361 E(NOE)= 6.532 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 1 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 1 of 793 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.009 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.279 E(NOE)= 3.899 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.737 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.257 E(NOE)= 3.290 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.661 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.361 E(NOE)= 6.532 ========== spectrum 1 restraint 769 ========== set-i-atoms 46 GLN HA set-j-atoms 46 GLN HE21 46 GLN HE22 R= 5.178 NOE= 0.00 (- 0.00/+ 4.88) Delta= -0.298 E(NOE)= 4.431 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 4 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 4 of 793 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 5 ========== set-i-atoms 29 THR HA set-j-atoms 29 THR HB R= 2.984 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.124 E(NOE)= 0.764 ========== spectrum 1 restraint 22 ========== set-i-atoms 44 LEU HN set-j-atoms 44 LEU HB1 R= 3.503 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.173 E(NOE)= 1.503 ========== spectrum 1 restraint 42 ========== set-i-atoms 33 THR HA set-j-atoms 33 THR HB R= 2.994 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.164 E(NOE)= 1.343 ========== spectrum 1 restraint 64 ========== set-i-atoms 30 ASN HN set-j-atoms 30 ASN HB1 R= 3.450 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.180 E(NOE)= 1.618 ========== spectrum 1 restraint 74 ========== set-i-atoms 47 LEU HA set-j-atoms 47 LEU HB1 R= 2.962 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.162 E(NOE)= 1.312 ========== spectrum 1 restraint 75 ========== set-i-atoms 2 PRO HA set-j-atoms 3 ASN HN R= 2.504 NOE= 0.00 (- 0.00/+ 2.40) Delta= -0.104 E(NOE)= 0.537 ========== spectrum 1 restraint 82 ========== set-i-atoms 40 HIS HA set-j-atoms 43 ARG HN R= 3.264 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.124 E(NOE)= 0.773 ========== spectrum 1 restraint 93 ========== set-i-atoms 17 ARG HB1 set-j-atoms 18 CYS HN R= 3.659 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.139 E(NOE)= 0.964 ========== spectrum 1 restraint 109 ========== set-i-atoms 19 LEU HB1 set-j-atoms 19 LEU HG R= 2.965 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.135 E(NOE)= 0.909 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.009 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.279 E(NOE)= 3.899 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.524 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.174 E(NOE)= 1.508 ========== spectrum 1 restraint 185 ========== set-i-atoms 18 CYS HB1 set-j-atoms 31 LEU HG R= 5.486 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.146 E(NOE)= 1.070 ========== spectrum 1 restraint 208 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG1 R= 3.783 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.113 E(NOE)= 0.644 ========== spectrum 1 restraint 283 ========== set-i-atoms 53 SER HN set-j-atoms 54 GLN HN R= 4.182 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.112 E(NOE)= 0.628 ========== spectrum 1 restraint 294 ========== set-i-atoms 5 GLU HN set-j-atoms 5 GLU HA R= 2.840 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.130 E(NOE)= 0.839 ========== spectrum 1 restraint 295 ========== set-i-atoms 5 GLU HN set-j-atoms 5 GLU HB1 R= 3.581 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.131 E(NOE)= 0.856 ========== spectrum 1 restraint 318 ========== set-i-atoms 26 ILE HN set-j-atoms 26 ILE HB R= 3.545 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.125 E(NOE)= 0.780 ========== spectrum 1 restraint 355 ========== set-i-atoms 34 HIS HN set-j-atoms 36 ARG HN R= 4.200 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.100 E(NOE)= 0.501 ========== spectrum 1 restraint 381 ========== set-i-atoms 8 PRO HA set-j-atoms 10 LEU HN R= 4.252 NOE= 0.00 (- 0.00/+ 4.14) Delta= -0.112 E(NOE)= 0.622 ========== spectrum 1 restraint 386 ========== set-i-atoms 24 TYR HN set-j-atoms 24 TYR HB1 R= 3.455 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.125 E(NOE)= 0.784 ========== spectrum 1 restraint 402 ========== set-i-atoms 5 GLU HB2 set-j-atoms 6 PHE HN R= 4.088 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.198 E(NOE)= 1.968 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.849 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.179 E(NOE)= 1.605 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.737 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.257 E(NOE)= 3.290 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.661 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.361 E(NOE)= 6.532 ========== spectrum 1 restraint 699 ========== set-i-atoms 35 PHE HB1 35 PHE HB2 set-j-atoms 40 HIS HD2 R= 3.742 NOE= 0.00 (- 0.00/+ 3.62) Delta= -0.122 E(NOE)= 0.747 ========== spectrum 1 restraint 742 ========== set-i-atoms 42 LYS HG1 42 LYS HG2 set-j-atoms 44 LEU HN R= 4.817 NOE= 0.00 (- 0.00/+ 4.67) Delta= -0.147 E(NOE)= 1.074 ========== spectrum 1 restraint 769 ========== set-i-atoms 46 GLN HA set-j-atoms 46 GLN HE21 46 GLN HE22 R= 5.178 NOE= 0.00 (- 0.00/+ 4.88) Delta= -0.298 E(NOE)= 4.431 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 27 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(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 $RMS_NOE set to 0.339091E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.478 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.477791 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 5 N | 5 CA ) 1.390 1.458 -0.068 1.144 250.000 ( 5 C | 6 N ) 1.254 1.329 -0.075 1.394 250.000 ( 21 CB | 21 SG ) 1.746 1.808 -0.062 0.953 250.000 ( 24 N | 24 CA ) 1.405 1.458 -0.053 0.690 250.000 ( 46 CD | 46 NE2 ) 1.263 1.328 -0.065 1.043 250.000 ( 68 ZN1 | 34 NE2 ) 1.941 2.000 -0.059 0.858 250.000 ( 68 ZN1 | 40 NE2 ) 1.947 2.000 -0.053 0.692 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.020 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.199750E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 HN | 5 N | 5 CA ) 113.317 119.237 -5.920 0.534 50.000 ( 5 CA | 5 CB | 5 HB2 ) 101.756 109.283 -7.528 0.863 50.000 ( 17 CA | 17 CB | 17 HB2 ) 103.946 109.283 -5.338 0.434 50.000 ( 17 CZ | 17 NH1 | 17 HH11) 125.190 119.999 5.191 0.410 50.000 ( 17 HH11| 17 NH1 | 17 HH12) 114.142 120.002 -5.859 0.523 50.000 ( 18 N | 18 CA | 18 C ) 105.699 111.140 -5.441 2.254 250.000 ( 21 CA | 21 CB | 21 HB2 ) 119.289 109.283 10.006 1.525 50.000 ( 21 HB2 | 21 CB | 21 SG ) 100.751 107.919 -7.167 0.782 50.000 ( 31 HG | 31 CG | 31 CD1 ) 103.007 108.128 -5.121 0.399 50.000 ( 34 ND1 | 34 CE1 | 34 HE1 ) 133.445 125.838 7.607 0.881 50.000 ( 34 HE1 | 34 CE1 | 34 NE2 ) 117.166 125.838 -8.672 1.145 50.000 ( 35 CA | 35 CB | 35 HB1 ) 102.942 109.283 -6.342 0.613 50.000 ( 40 HB2 | 40 CB | 40 CG ) 99.190 108.120 -8.930 1.215 50.000 ( 40 CG | 40 CD2 | 40 HD2 ) 120.250 126.403 -6.153 0.577 50.000 ( 40 HD2 | 40 CD2 | 40 NE2 ) 133.310 126.436 6.874 0.720 50.000 ( 41 HG1 | 41 CG | 41 HG2 ) 102.577 109.407 -6.830 0.710 50.000 ( 42 CE | 42 NZ | 42 HZ1 ) 114.808 109.469 5.338 0.434 50.000 ( 43 HH11| 43 NH1 | 43 HH12) 114.166 120.002 -5.835 0.519 50.000 ( 46 CD | 46 NE2 | 46 HE21) 112.040 118.185 -6.145 0.575 50.000 ( 47 CA | 47 CB | 47 HB1 ) 102.654 109.283 -6.630 0.669 50.000 ( 55 N | 55 CA | 55 C ) 105.478 111.140 -5.662 2.441 250.000 ( 54 C | 55 N | 55 CA ) 128.085 121.654 6.431 3.150 250.000 ( 54 C | 55 N | 55 HN ) 113.862 119.249 -5.386 0.442 50.000 ( 18 SG | 68 ZN1 | 40 NE2 ) 116.330 111.000 5.330 2.164 250.000 ( 21 SG | 68 ZN1 | 40 NE2 ) 100.397 111.000 -10.603 8.562 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 25 RMS deviation= 1.181 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.18113 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 25.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 15 CA | 15 C | 16 N | 16 CA ) -173.297 180.000 -6.703 1.369 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 169.257 180.000 10.743 3.516 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 171.847 180.000 8.153 2.025 100.000 0 ( 37 CA | 37 C | 38 N | 38 CA ) -174.573 180.000 -5.427 0.897 100.000 0 ( 40 CG | 40 CB | 40 ND1 | 40 CD2 ) -10.815 -0.024 10.792 10.643 300.000 0 ( 40 CD2 | 40 NE2 | 40 CG | 40 HD2 ) -5.106 0.005 5.111 2.387 300.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 172.791 180.000 7.209 1.583 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) -174.110 180.000 -5.890 1.057 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -174.831 180.000 -5.169 0.814 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) 172.710 180.000 7.290 1.619 100.000 0 ( 40 CG | 40 CD2 | 40 NE2 | 68 ZN1 ) 173.515 180.000 6.485 3.843 300.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 11 RMS deviation= 1.460 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.46038 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 11.0000 (real) X-PLOR> X-PLOR> if ($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 4312 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4312 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 77034 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-1957.302 grad(E)=2.474 E(BOND)=38.181 E(ANGL)=139.472 | | E(DIHE)=295.943 E(IMPR)=60.851 E(VDW )=-192.518 E(ELEC)=-2345.462 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=45.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4312 ASSFIL: file /u/lytle/bc019267/9valid/c108a/refined_input/refined_3.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= 4312 current= 0 HEAP: maximum use= 2296283 current use= 822672 X-PLOR: total CPU time= 726.1600 s X-PLOR: entry time at 23:04:38 23-Mar-05 X-PLOR: exit time at 23:16:44 23-Mar-05