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 23:04:33 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_2.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_2.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_2.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_2.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_2.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 7930.54 COOR>REMARK E-NOE_restraints: 11.9826 COOR>REMARK E-CDIH_restraints: 0.563207 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.738414E-02 COOR>REMARK RMS-CDIH_restraints: 0.448294 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 8 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 23:01:23 created by user: COOR>ATOM 1 HA ASP 1 1.823 0.888 -1.804 1.00 0.00 COOR>ATOM 2 CB ASP 1 3.580 -0.027 -0.983 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 40.697000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.839000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 1.155000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -46.134000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 21.585000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -32.358000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 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= 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= 1156(MAXA= 36000) NBOND= 1133(MAXB= 36000) NTHETA= 1947(MAXT= 36000) NGRP= 108(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= 1804(MAXA= 36000) NBOND= 1565(MAXB= 36000) NTHETA= 2163(MAXT= 36000) NGRP= 324(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= 1291(MAXA= 36000) NBOND= 1223(MAXB= 36000) NTHETA= 1992(MAXT= 36000) NGRP= 153(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= 1939(MAXA= 36000) NBOND= 1655(MAXB= 36000) NTHETA= 2208(MAXT= 36000) NGRP= 369(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= 1291(MAXA= 36000) NBOND= 1223(MAXB= 36000) NTHETA= 1992(MAXT= 36000) NGRP= 153(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= 1939(MAXA= 36000) NBOND= 1655(MAXB= 36000) NTHETA= 2208(MAXT= 36000) NGRP= 369(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= 1291(MAXA= 36000) NBOND= 1223(MAXB= 36000) NTHETA= 1992(MAXT= 36000) NGRP= 153(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= 1939(MAXA= 36000) NBOND= 1655(MAXB= 36000) NTHETA= 2208(MAXT= 36000) NGRP= 369(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1351(MAXA= 36000) NBOND= 1263(MAXB= 36000) NTHETA= 2012(MAXT= 36000) NGRP= 173(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1999(MAXA= 36000) NBOND= 1695(MAXB= 36000) NTHETA= 2228(MAXT= 36000) NGRP= 389(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1435(MAXA= 36000) NBOND= 1319(MAXB= 36000) NTHETA= 2040(MAXT= 36000) NGRP= 201(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= 2083(MAXA= 36000) NBOND= 1751(MAXB= 36000) NTHETA= 2256(MAXT= 36000) NGRP= 417(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= 1435(MAXA= 36000) NBOND= 1319(MAXB= 36000) NTHETA= 2040(MAXT= 36000) NGRP= 201(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= 2083(MAXA= 36000) NBOND= 1751(MAXB= 36000) NTHETA= 2256(MAXT= 36000) NGRP= 417(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= 1438(MAXA= 36000) NBOND= 1321(MAXB= 36000) NTHETA= 2041(MAXT= 36000) NGRP= 202(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= 2086(MAXA= 36000) NBOND= 1753(MAXB= 36000) NTHETA= 2257(MAXT= 36000) NGRP= 418(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= 1504(MAXA= 36000) NBOND= 1365(MAXB= 36000) NTHETA= 2063(MAXT= 36000) NGRP= 224(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= 2152(MAXA= 36000) NBOND= 1797(MAXB= 36000) NTHETA= 2279(MAXT= 36000) NGRP= 440(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= 1651(MAXA= 36000) NBOND= 1463(MAXB= 36000) NTHETA= 2112(MAXT= 36000) NGRP= 273(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= 2299(MAXA= 36000) NBOND= 1895(MAXB= 36000) NTHETA= 2328(MAXT= 36000) NGRP= 489(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= 1669(MAXA= 36000) NBOND= 1475(MAXB= 36000) NTHETA= 2118(MAXT= 36000) NGRP= 279(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= 2317(MAXA= 36000) NBOND= 1907(MAXB= 36000) NTHETA= 2334(MAXT= 36000) NGRP= 495(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= 1672(MAXA= 36000) NBOND= 1477(MAXB= 36000) NTHETA= 2119(MAXT= 36000) NGRP= 280(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= 2320(MAXA= 36000) NBOND= 1909(MAXB= 36000) NTHETA= 2335(MAXT= 36000) NGRP= 496(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= 1780(MAXA= 36000) NBOND= 1549(MAXB= 36000) NTHETA= 2155(MAXT= 36000) NGRP= 316(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= 2428(MAXA= 36000) NBOND= 1981(MAXB= 36000) NTHETA= 2371(MAXT= 36000) NGRP= 532(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= 1999(MAXA= 36000) NBOND= 1695(MAXB= 36000) NTHETA= 2228(MAXT= 36000) NGRP= 389(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2647(MAXA= 36000) NBOND= 2127(MAXB= 36000) NTHETA= 2444(MAXT= 36000) NGRP= 605(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= 2167(MAXA= 36000) NBOND= 1807(MAXB= 36000) NTHETA= 2284(MAXT= 36000) NGRP= 445(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= 2815(MAXA= 36000) NBOND= 2239(MAXB= 36000) NTHETA= 2500(MAXT= 36000) NGRP= 661(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= 2167(MAXA= 36000) NBOND= 1807(MAXB= 36000) NTHETA= 2284(MAXT= 36000) NGRP= 445(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= 2815(MAXA= 36000) NBOND= 2239(MAXB= 36000) NTHETA= 2500(MAXT= 36000) NGRP= 661(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= 2350(MAXA= 36000) NBOND= 1929(MAXB= 36000) NTHETA= 2345(MAXT= 36000) NGRP= 506(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= 2998(MAXA= 36000) NBOND= 2361(MAXB= 36000) NTHETA= 2561(MAXT= 36000) NGRP= 722(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= 2506(MAXA= 36000) NBOND= 2033(MAXB= 36000) NTHETA= 2397(MAXT= 36000) NGRP= 558(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= 3154(MAXA= 36000) NBOND= 2465(MAXB= 36000) NTHETA= 2613(MAXT= 36000) NGRP= 774(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= 2626(MAXA= 36000) NBOND= 2113(MAXB= 36000) NTHETA= 2437(MAXT= 36000) NGRP= 598(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= 3274(MAXA= 36000) NBOND= 2545(MAXB= 36000) NTHETA= 2653(MAXT= 36000) NGRP= 814(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2626(MAXA= 36000) NBOND= 2113(MAXB= 36000) NTHETA= 2437(MAXT= 36000) NGRP= 598(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= 3274(MAXA= 36000) NBOND= 2545(MAXB= 36000) NTHETA= 2653(MAXT= 36000) NGRP= 814(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2653(MAXA= 36000) NBOND= 2131(MAXB= 36000) NTHETA= 2446(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3301(MAXA= 36000) NBOND= 2563(MAXB= 36000) NTHETA= 2662(MAXT= 36000) NGRP= 823(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2791(MAXA= 36000) NBOND= 2223(MAXB= 36000) NTHETA= 2492(MAXT= 36000) NGRP= 653(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= 3439(MAXA= 36000) NBOND= 2655(MAXB= 36000) NTHETA= 2708(MAXT= 36000) NGRP= 869(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= 2791(MAXA= 36000) NBOND= 2223(MAXB= 36000) NTHETA= 2492(MAXT= 36000) NGRP= 653(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= 3439(MAXA= 36000) NBOND= 2655(MAXB= 36000) NTHETA= 2708(MAXT= 36000) NGRP= 869(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= 2974(MAXA= 36000) NBOND= 2345(MAXB= 36000) NTHETA= 2553(MAXT= 36000) NGRP= 714(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= 3622(MAXA= 36000) NBOND= 2777(MAXB= 36000) NTHETA= 2769(MAXT= 36000) NGRP= 930(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= 3136(MAXA= 36000) NBOND= 2453(MAXB= 36000) NTHETA= 2607(MAXT= 36000) NGRP= 768(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= 3784(MAXA= 36000) NBOND= 2885(MAXB= 36000) NTHETA= 2823(MAXT= 36000) NGRP= 984(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= 3196(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 2627(MAXT= 36000) NGRP= 788(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= 3844(MAXA= 36000) NBOND= 2925(MAXB= 36000) NTHETA= 2843(MAXT= 36000) NGRP= 1004(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= 3199(MAXA= 36000) NBOND= 2495(MAXB= 36000) NTHETA= 2628(MAXT= 36000) NGRP= 789(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= 3847(MAXA= 36000) NBOND= 2927(MAXB= 36000) NTHETA= 2844(MAXT= 36000) NGRP= 1005(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= 3277(MAXA= 36000) NBOND= 2547(MAXB= 36000) NTHETA= 2654(MAXT= 36000) NGRP= 815(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= 3925(MAXA= 36000) NBOND= 2979(MAXB= 36000) NTHETA= 2870(MAXT= 36000) NGRP= 1031(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= 3466(MAXA= 36000) NBOND= 2673(MAXB= 36000) NTHETA= 2717(MAXT= 36000) NGRP= 878(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= 4114(MAXA= 36000) NBOND= 3105(MAXB= 36000) NTHETA= 2933(MAXT= 36000) NGRP= 1094(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= 3697(MAXA= 36000) NBOND= 2827(MAXB= 36000) NTHETA= 2794(MAXT= 36000) NGRP= 955(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= 4345(MAXA= 36000) NBOND= 3259(MAXB= 36000) NTHETA= 3010(MAXT= 36000) NGRP= 1171(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= 3853(MAXA= 36000) NBOND= 2931(MAXB= 36000) NTHETA= 2846(MAXT= 36000) NGRP= 1007(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= 4501(MAXA= 36000) NBOND= 3363(MAXB= 36000) NTHETA= 3062(MAXT= 36000) NGRP= 1223(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= 3853(MAXA= 36000) NBOND= 2931(MAXB= 36000) NTHETA= 2846(MAXT= 36000) NGRP= 1007(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= 4501(MAXA= 36000) NBOND= 3363(MAXB= 36000) NTHETA= 3062(MAXT= 36000) NGRP= 1223(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= 3907(MAXA= 36000) NBOND= 2967(MAXB= 36000) NTHETA= 2864(MAXT= 36000) NGRP= 1025(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= 4555(MAXA= 36000) NBOND= 3399(MAXB= 36000) NTHETA= 3080(MAXT= 36000) NGRP= 1241(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= 4075(MAXA= 36000) NBOND= 3079(MAXB= 36000) NTHETA= 2920(MAXT= 36000) NGRP= 1081(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= 4723(MAXA= 36000) NBOND= 3511(MAXB= 36000) NTHETA= 3136(MAXT= 36000) NGRP= 1297(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= 4135(MAXA= 36000) NBOND= 3119(MAXB= 36000) NTHETA= 2940(MAXT= 36000) NGRP= 1101(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= 4783(MAXA= 36000) NBOND= 3551(MAXB= 36000) NTHETA= 3156(MAXT= 36000) NGRP= 1317(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= 4135(MAXA= 36000) NBOND= 3119(MAXB= 36000) NTHETA= 2940(MAXT= 36000) NGRP= 1101(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= 4783(MAXA= 36000) NBOND= 3551(MAXB= 36000) NTHETA= 3156(MAXT= 36000) NGRP= 1317(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= 4135(MAXA= 36000) NBOND= 3119(MAXB= 36000) NTHETA= 2940(MAXT= 36000) NGRP= 1101(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= 4783(MAXA= 36000) NBOND= 3551(MAXB= 36000) NTHETA= 3156(MAXT= 36000) NGRP= 1317(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= 4177(MAXA= 36000) NBOND= 3147(MAXB= 36000) NTHETA= 2954(MAXT= 36000) NGRP= 1115(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= 4825(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 3170(MAXT= 36000) NGRP= 1331(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= 4180(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 2955(MAXT= 36000) NGRP= 1116(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= 4828(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 1332(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= 4180(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 2955(MAXT= 36000) NGRP= 1116(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= 4828(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 1332(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= 4180(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 2955(MAXT= 36000) NGRP= 1116(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= 4828(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 1332(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= 4180(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 2955(MAXT= 36000) NGRP= 1116(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= 4828(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 1332(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= 4180(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 2955(MAXT= 36000) NGRP= 1116(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= 4828(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 1332(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= 4180(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 2955(MAXT= 36000) NGRP= 1116(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= 4828(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 1332(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= 4180(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 2955(MAXT= 36000) NGRP= 1116(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= 4828(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 1332(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= 4180(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 2955(MAXT= 36000) NGRP= 1116(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= 4828(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 1332(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= 4180(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 2955(MAXT= 36000) NGRP= 1116(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= 4828(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 1332(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= 4180(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 2955(MAXT= 36000) NGRP= 1116(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= 4828(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 1332(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= 4180(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 2955(MAXT= 36000) NGRP= 1116(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= 4828(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 1332(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= 4180(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 2955(MAXT= 36000) NGRP= 1116(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= 4828(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 1332(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= 4180(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 2955(MAXT= 36000) NGRP= 1116(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= 4828(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 1332(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= 4180(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 2955(MAXT= 36000) NGRP= 1116(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= 4828(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 1332(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= 4180(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 2955(MAXT= 36000) NGRP= 1116(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= 4180(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 2955(MAXT= 36000) NGRP= 1116(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 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 %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 4180 SELRPN: 0 atoms have been selected out of 4180 %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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 %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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 0 atoms have been selected out of 4180 %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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 %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 4180 SELRPN: 1 atoms have been selected out of 4180 %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 4180 SELRPN: 1 atoms have been selected out of 4180 %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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 %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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 %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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 %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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 0 atoms have been selected out of 4180 %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 4180 SELRPN: 0 atoms have been selected out of 4180 %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 4180 SELRPN: 1 atoms have been selected out of 4180 %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 4180 SELRPN: 1 atoms have been selected out of 4180 %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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 0 atoms have been selected out of 4180 %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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 0 atoms have been selected out of 4180 %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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 0 atoms have been selected out of 4180 %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 4180 SELRPN: 1 atoms have been selected out of 4180 %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 4180 SELRPN: 1 atoms have been selected out of 4180 %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 4180 SELRPN: 2 atoms have been selected out of 4180 %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 4180 SELRPN: 2 atoms have been selected out of 4180 %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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 %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 4180 SELRPN: 1 atoms have been selected out of 4180 %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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 3 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 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 4180 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -74 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 134 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -30 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -128 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 156 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 145 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -122 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 159 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -35 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4180 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4180 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4180 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3138 atoms have been selected out of 4180 SELRPN: 3138 atoms have been selected out of 4180 SELRPN: 3138 atoms have been selected out of 4180 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4180 SELRPN: 1042 atoms have been selected out of 4180 SELRPN: 1042 atoms have been selected out of 4180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 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 4180 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9414 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 8953 exclusions, 2702 interactions(1-4) and 6251 GB exclusions NBONDS: found 366700 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7528.429 grad(E)=14.235 E(BOND)=98.741 E(ANGL)=311.971 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=981.025 E(ELEC)=-9458.149 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7615.186 grad(E)=12.747 E(BOND)=104.075 E(ANGL)=319.710 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=972.082 E(ELEC)=-9549.035 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7717.933 grad(E)=12.333 E(BOND)=176.632 E(ANGL)=422.969 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=948.182 E(ELEC)=-9803.699 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7853.574 grad(E)=11.259 E(BOND)=280.409 E(ANGL)=358.885 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=928.124 E(ELEC)=-9958.975 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7910.187 grad(E)=11.570 E(BOND)=467.644 E(ANGL)=320.126 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=906.299 E(ELEC)=-10142.239 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8097.027 grad(E)=11.205 E(BOND)=499.583 E(ANGL)=321.634 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=904.223 E(ELEC)=-10360.451 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0014 ----------------------- | Etotal =-8229.426 grad(E)=12.951 E(BOND)=765.469 E(ANGL)=340.283 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=911.515 E(ELEC)=-10784.676 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8552.581 grad(E)=15.247 E(BOND)=658.798 E(ANGL)=388.269 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=935.740 E(ELEC)=-11073.371 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8552.604 grad(E)=15.315 E(BOND)=658.941 E(ANGL)=390.161 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=936.137 E(ELEC)=-11075.827 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8872.665 grad(E)=14.214 E(BOND)=664.576 E(ANGL)=398.052 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=961.035 E(ELEC)=-11434.311 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-8879.059 grad(E)=13.460 E(BOND)=649.429 E(ANGL)=370.768 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=955.438 E(ELEC)=-11392.676 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9034.598 grad(E)=11.742 E(BOND)=437.274 E(ANGL)=348.068 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=945.461 E(ELEC)=-11303.384 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-9036.009 grad(E)=11.451 E(BOND)=450.281 E(ANGL)=340.706 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=946.177 E(ELEC)=-11311.155 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9104.912 grad(E)=10.830 E(BOND)=362.004 E(ANGL)=322.720 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=944.228 E(ELEC)=-11271.847 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-9116.831 grad(E)=11.160 E(BOND)=322.981 E(ANGL)=326.290 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=943.291 E(ELEC)=-11247.377 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9163.785 grad(E)=11.326 E(BOND)=264.583 E(ANGL)=383.989 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=935.413 E(ELEC)=-11285.754 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9165.741 grad(E)=11.024 E(BOND)=272.498 E(ANGL)=366.552 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=936.586 E(ELEC)=-11279.360 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9229.859 grad(E)=10.880 E(BOND)=237.005 E(ANGL)=363.498 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=935.357 E(ELEC)=-11303.702 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-9297.475 grad(E)=11.741 E(BOND)=227.902 E(ANGL)=361.817 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=938.480 E(ELEC)=-11363.656 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-9472.703 grad(E)=11.876 E(BOND)=302.158 E(ANGL)=338.299 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=923.793 E(ELEC)=-11574.936 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-9493.686 grad(E)=13.010 E(BOND)=364.415 E(ANGL)=360.687 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=922.132 E(ELEC)=-11678.903 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 367011 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-9575.975 grad(E)=12.425 E(BOND)=724.272 E(ANGL)=358.088 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=908.710 E(ELEC)=-12105.027 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-9619.942 grad(E)=10.992 E(BOND)=554.217 E(ANGL)=327.086 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=910.269 E(ELEC)=-11949.498 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9660.725 grad(E)=10.743 E(BOND)=477.167 E(ANGL)=323.402 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=909.089 E(ELEC)=-11908.367 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-9676.824 grad(E)=11.249 E(BOND)=407.171 E(ANGL)=332.055 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=908.001 E(ELEC)=-11862.034 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-9738.972 grad(E)=10.749 E(BOND)=331.261 E(ANGL)=346.510 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=912.684 E(ELEC)=-11867.411 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-9739.366 grad(E)=10.820 E(BOND)=326.620 E(ANGL)=350.765 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=913.175 E(ELEC)=-11867.909 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-9792.634 grad(E)=10.729 E(BOND)=298.919 E(ANGL)=353.632 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=924.400 E(ELEC)=-11907.568 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0017 ----------------------- | Etotal =-9857.864 grad(E)=11.734 E(BOND)=288.075 E(ANGL)=382.966 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=973.531 E(ELEC)=-12040.418 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-9917.084 grad(E)=12.941 E(BOND)=300.043 E(ANGL)=348.875 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=1029.109 E(ELEC)=-12133.094 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-9938.448 grad(E)=11.483 E(BOND)=284.751 E(ANGL)=331.711 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=1007.022 E(ELEC)=-12099.915 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-10035.082 grad(E)=10.996 E(BOND)=301.484 E(ANGL)=329.364 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=1024.761 E(ELEC)=-12228.674 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-10045.282 grad(E)=11.297 E(BOND)=332.799 E(ANGL)=336.040 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=1034.132 E(ELEC)=-12286.236 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-10113.154 grad(E)=11.375 E(BOND)=343.197 E(ANGL)=360.254 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=1035.426 E(ELEC)=-12390.016 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-10114.219 grad(E)=11.196 E(BOND)=338.813 E(ANGL)=353.003 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=1034.800 E(ELEC)=-12378.818 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-10197.288 grad(E)=10.812 E(BOND)=334.842 E(ANGL)=353.226 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=1028.900 E(ELEC)=-12452.239 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-10200.473 grad(E)=11.002 E(BOND)=344.814 E(ANGL)=357.415 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=1028.496 E(ELEC)=-12469.182 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-10230.912 grad(E)=11.849 E(BOND)=422.069 E(ANGL)=356.408 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=1039.270 E(ELEC)=-12586.642 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-10244.800 grad(E)=10.954 E(BOND)=382.629 E(ANGL)=344.099 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=1034.862 E(ELEC)=-12544.374 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-10289.610 grad(E)=10.565 E(BOND)=401.730 E(ANGL)=328.539 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=1044.510 E(ELEC)=-12602.372 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | 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 | ------------------------------------------------------------------------------- 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 4180 X-PLOR> vector do (refx=x) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (refy=y) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (refz=z) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1578 atoms have been selected out of 4180 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4180 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4180 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4180 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4180 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4180 SELRPN: 0 atoms have been selected out of 4180 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12540 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 8953 exclusions, 2702 interactions(1-4) and 6251 GB exclusions NBONDS: found 367615 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 =-10289.610 grad(E)=10.565 E(BOND)=401.730 E(ANGL)=328.539 | | E(DIHE)=465.682 E(IMPR)=59.755 E(VDW )=1044.510 E(ELEC)=-12602.372 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=11.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10300.005 grad(E)=10.226 E(BOND)=394.655 E(ANGL)=327.081 | | E(DIHE)=465.629 E(IMPR)=59.843 E(VDW )=1042.973 E(ELEC)=-12602.679 | | E(HARM)=0.001 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=11.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-10378.229 grad(E)=7.404 E(BOND)=344.528 E(ANGL)=315.324 | | E(DIHE)=465.153 E(IMPR)=60.686 E(VDW )=1029.415 E(ELEC)=-12605.436 | | E(HARM)=0.071 E(CDIH)=0.468 E(NCS )=0.000 E(NOE )=11.561 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-10453.236 grad(E)=5.909 E(BOND)=322.762 E(ANGL)=297.404 | | E(DIHE)=464.041 E(IMPR)=63.011 E(VDW )=999.652 E(ELEC)=-12611.860 | | E(HARM)=0.685 E(CDIH)=0.367 E(NCS )=0.000 E(NOE )=10.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-10539.427 grad(E)=4.532 E(BOND)=298.612 E(ANGL)=272.243 | | E(DIHE)=462.490 E(IMPR)=65.217 E(VDW )=965.823 E(ELEC)=-12614.717 | | E(HARM)=1.231 E(CDIH)=0.371 E(NCS )=0.000 E(NOE )=9.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-10616.770 grad(E)=6.622 E(BOND)=318.149 E(ANGL)=239.184 | | E(DIHE)=459.087 E(IMPR)=72.336 E(VDW )=904.121 E(ELEC)=-12620.811 | | E(HARM)=3.913 E(CDIH)=0.538 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-10763.626 grad(E)=6.203 E(BOND)=282.763 E(ANGL)=195.432 | | E(DIHE)=453.112 E(IMPR)=91.339 E(VDW )=829.802 E(ELEC)=-12632.876 | | E(HARM)=12.152 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=3.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-10764.749 grad(E)=5.653 E(BOND)=277.292 E(ANGL)=195.892 | | E(DIHE)=453.565 E(IMPR)=89.743 E(VDW )=834.665 E(ELEC)=-12631.949 | | E(HARM)=11.250 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=3.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-10851.814 grad(E)=5.582 E(BOND)=277.710 E(ANGL)=204.845 | | E(DIHE)=449.200 E(IMPR)=96.002 E(VDW )=786.354 E(ELEC)=-12691.311 | | E(HARM)=21.089 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=2.796 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-10855.167 grad(E)=4.589 E(BOND)=264.574 E(ANGL)=200.741 | | E(DIHE)=449.860 E(IMPR)=94.863 E(VDW )=793.199 E(ELEC)=-12681.805 | | E(HARM)=19.201 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=2.920 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-10921.336 grad(E)=3.705 E(BOND)=271.814 E(ANGL)=195.638 | | E(DIHE)=447.790 E(IMPR)=98.445 E(VDW )=772.783 E(ELEC)=-12737.219 | | E(HARM)=25.619 E(CDIH)=1.105 E(NCS )=0.000 E(NOE )=2.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 367654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-10923.089 grad(E)=4.245 E(BOND)=281.620 E(ANGL)=196.412 | | E(DIHE)=447.410 E(IMPR)=99.222 E(VDW )=769.250 E(ELEC)=-12747.788 | | E(HARM)=27.043 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=2.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-10977.167 grad(E)=4.218 E(BOND)=308.080 E(ANGL)=177.863 | | E(DIHE)=445.887 E(IMPR)=98.590 E(VDW )=758.208 E(ELEC)=-12803.149 | | E(HARM)=33.923 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=2.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-10977.167 grad(E)=4.208 E(BOND)=307.894 E(ANGL)=177.891 | | E(DIHE)=445.891 E(IMPR)=98.589 E(VDW )=758.235 E(ELEC)=-12803.002 | | E(HARM)=33.902 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=2.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-11033.331 grad(E)=3.838 E(BOND)=324.093 E(ANGL)=164.177 | | E(DIHE)=444.587 E(IMPR)=100.031 E(VDW )=750.602 E(ELEC)=-12861.487 | | E(HARM)=41.153 E(CDIH)=0.242 E(NCS )=0.000 E(NOE )=3.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11033.447 grad(E)=3.990 E(BOND)=326.679 E(ANGL)=164.054 | | E(DIHE)=444.526 E(IMPR)=100.168 E(VDW )=750.294 E(ELEC)=-12864.260 | | E(HARM)=41.551 E(CDIH)=0.244 E(NCS )=0.000 E(NOE )=3.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-11082.378 grad(E)=3.679 E(BOND)=317.712 E(ANGL)=155.522 | | E(DIHE)=443.754 E(IMPR)=100.919 E(VDW )=746.683 E(ELEC)=-12899.701 | | E(HARM)=48.808 E(CDIH)=0.214 E(NCS )=0.000 E(NOE )=3.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11082.379 grad(E)=3.667 E(BOND)=317.617 E(ANGL)=155.518 | | E(DIHE)=443.757 E(IMPR)=100.913 E(VDW )=746.692 E(ELEC)=-12899.576 | | E(HARM)=48.779 E(CDIH)=0.214 E(NCS )=0.000 E(NOE )=3.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-11122.974 grad(E)=3.489 E(BOND)=294.128 E(ANGL)=152.384 | | E(DIHE)=443.561 E(IMPR)=99.690 E(VDW )=744.982 E(ELEC)=-12917.530 | | E(HARM)=55.263 E(CDIH)=0.329 E(NCS )=0.000 E(NOE )=4.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11123.002 grad(E)=3.408 E(BOND)=293.938 E(ANGL)=152.263 | | E(DIHE)=443.563 E(IMPR)=99.705 E(VDW )=745.002 E(ELEC)=-12917.073 | | E(HARM)=55.077 E(CDIH)=0.324 E(NCS )=0.000 E(NOE )=4.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-11160.186 grad(E)=3.168 E(BOND)=275.411 E(ANGL)=154.812 | | E(DIHE)=442.760 E(IMPR)=98.798 E(VDW )=743.238 E(ELEC)=-12941.429 | | E(HARM)=61.150 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=4.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11160.259 grad(E)=3.295 E(BOND)=275.816 E(ANGL)=155.211 | | E(DIHE)=442.726 E(IMPR)=98.774 E(VDW )=743.196 E(ELEC)=-12942.559 | | E(HARM)=61.468 E(CDIH)=0.301 E(NCS )=0.000 E(NOE )=4.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-11197.377 grad(E)=3.188 E(BOND)=265.903 E(ANGL)=151.352 | | E(DIHE)=441.572 E(IMPR)=95.587 E(VDW )=744.521 E(ELEC)=-12970.639 | | E(HARM)=68.364 E(CDIH)=0.459 E(NCS )=0.000 E(NOE )=5.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11197.491 grad(E)=3.354 E(BOND)=266.846 E(ANGL)=151.515 | | E(DIHE)=441.508 E(IMPR)=95.426 E(VDW )=744.652 E(ELEC)=-12972.279 | | E(HARM)=68.816 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=5.549 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11239.686 grad(E)=3.244 E(BOND)=259.910 E(ANGL)=147.283 | | E(DIHE)=440.266 E(IMPR)=93.849 E(VDW )=751.192 E(ELEC)=-13016.594 | | E(HARM)=77.815 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=5.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-11240.403 grad(E)=3.668 E(BOND)=262.842 E(ANGL)=147.774 | | E(DIHE)=440.089 E(IMPR)=93.698 E(VDW )=752.310 E(ELEC)=-13023.195 | | E(HARM)=79.312 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=5.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-11287.454 grad(E)=3.216 E(BOND)=276.145 E(ANGL)=152.292 | | E(DIHE)=438.441 E(IMPR)=90.073 E(VDW )=757.479 E(ELEC)=-13101.869 | | E(HARM)=92.676 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=6.457 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-11287.883 grad(E)=3.504 E(BOND)=280.596 E(ANGL)=153.860 | | E(DIHE)=438.277 E(IMPR)=89.783 E(VDW )=758.153 E(ELEC)=-13110.187 | | E(HARM)=94.239 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=6.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-11325.008 grad(E)=3.595 E(BOND)=306.351 E(ANGL)=157.404 | | E(DIHE)=436.545 E(IMPR)=89.077 E(VDW )=761.930 E(ELEC)=-13194.045 | | E(HARM)=110.121 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=7.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-11325.688 grad(E)=3.182 E(BOND)=299.312 E(ANGL)=156.212 | | E(DIHE)=436.742 E(IMPR)=89.096 E(VDW )=761.383 E(ELEC)=-13184.084 | | E(HARM)=108.098 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=7.024 | | 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 367841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-11360.188 grad(E)=2.969 E(BOND)=314.781 E(ANGL)=153.711 | | E(DIHE)=435.781 E(IMPR)=88.337 E(VDW )=762.931 E(ELEC)=-13242.677 | | E(HARM)=119.854 E(CDIH)=0.199 E(NCS )=0.000 E(NOE )=6.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-11360.808 grad(E)=3.340 E(BOND)=320.861 E(ANGL)=153.985 | | E(DIHE)=435.640 E(IMPR)=88.268 E(VDW )=763.254 E(ELEC)=-13251.688 | | E(HARM)=121.781 E(CDIH)=0.199 E(NCS )=0.000 E(NOE )=6.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-11402.610 grad(E)=3.120 E(BOND)=326.974 E(ANGL)=156.321 | | E(DIHE)=434.261 E(IMPR)=87.507 E(VDW )=763.686 E(ELEC)=-13315.275 | | E(HARM)=136.757 E(CDIH)=0.449 E(NCS )=0.000 E(NOE )=6.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-11404.120 grad(E)=3.692 E(BOND)=334.116 E(ANGL)=158.613 | | E(DIHE)=433.956 E(IMPR)=87.426 E(VDW )=764.021 E(ELEC)=-13330.022 | | E(HARM)=140.504 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=6.698 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-11448.104 grad(E)=3.464 E(BOND)=313.896 E(ANGL)=162.552 | | E(DIHE)=432.116 E(IMPR)=87.240 E(VDW )=769.380 E(ELEC)=-13381.717 | | E(HARM)=161.519 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=6.193 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11448.117 grad(E)=3.517 E(BOND)=314.072 E(ANGL)=162.798 | | E(DIHE)=432.084 E(IMPR)=87.244 E(VDW )=769.498 E(ELEC)=-13382.653 | | E(HARM)=161.928 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=6.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11481.200 grad(E)=3.410 E(BOND)=286.450 E(ANGL)=174.672 | | E(DIHE)=431.015 E(IMPR)=84.578 E(VDW )=777.089 E(ELEC)=-13422.065 | | E(HARM)=180.820 E(CDIH)=0.459 E(NCS )=0.000 E(NOE )=5.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-11481.759 grad(E)=3.061 E(BOND)=286.363 E(ANGL)=172.497 | | E(DIHE)=431.133 E(IMPR)=84.845 E(VDW )=776.129 E(ELEC)=-13417.537 | | E(HARM)=178.526 E(CDIH)=0.476 E(NCS )=0.000 E(NOE )=5.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-11506.963 grad(E)=3.410 E(BOND)=282.725 E(ANGL)=176.987 | | E(DIHE)=429.874 E(IMPR)=86.101 E(VDW )=777.407 E(ELEC)=-13457.416 | | E(HARM)=191.591 E(CDIH)=0.276 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-11507.606 grad(E)=2.912 E(BOND)=279.848 E(ANGL)=175.829 | | E(DIHE)=430.043 E(IMPR)=85.910 E(VDW )=777.177 E(ELEC)=-13451.963 | | E(HARM)=189.737 E(CDIH)=0.289 E(NCS )=0.000 E(NOE )=5.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12540 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11697.343 grad(E)=2.957 E(BOND)=279.848 E(ANGL)=175.829 | | E(DIHE)=430.043 E(IMPR)=85.910 E(VDW )=777.177 E(ELEC)=-13451.963 | | E(HARM)=0.000 E(CDIH)=0.289 E(NCS )=0.000 E(NOE )=5.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11705.721 grad(E)=2.115 E(BOND)=275.503 E(ANGL)=173.079 | | E(DIHE)=429.951 E(IMPR)=85.681 E(VDW )=776.927 E(ELEC)=-13452.640 | | E(HARM)=0.007 E(CDIH)=0.280 E(NCS )=0.000 E(NOE )=5.492 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-11712.758 grad(E)=2.144 E(BOND)=275.720 E(ANGL)=168.404 | | E(DIHE)=429.762 E(IMPR)=85.220 E(VDW )=776.429 E(ELEC)=-13454.049 | | E(HARM)=0.064 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=5.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11726.423 grad(E)=1.681 E(BOND)=279.055 E(ANGL)=162.175 | | E(DIHE)=429.372 E(IMPR)=85.962 E(VDW )=774.738 E(ELEC)=-13463.530 | | E(HARM)=0.147 E(CDIH)=0.278 E(NCS )=0.000 E(NOE )=5.379 | | 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= 5 ------ stepsize= 0.0006 ----------------------- | Etotal =-11738.483 grad(E)=2.587 E(BOND)=298.373 E(ANGL)=153.308 | | E(DIHE)=428.556 E(IMPR)=87.685 E(VDW )=771.349 E(ELEC)=-13484.102 | | E(HARM)=0.598 E(CDIH)=0.395 E(NCS )=0.000 E(NOE )=5.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-11762.569 grad(E)=2.667 E(BOND)=312.543 E(ANGL)=154.502 | | E(DIHE)=427.663 E(IMPR)=88.612 E(VDW )=767.832 E(ELEC)=-13522.065 | | E(HARM)=1.970 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=5.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11762.674 grad(E)=2.502 E(BOND)=310.668 E(ANGL)=153.978 | | E(DIHE)=427.714 E(IMPR)=88.540 E(VDW )=768.017 E(ELEC)=-13519.725 | | E(HARM)=1.856 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=5.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-11785.006 grad(E)=2.340 E(BOND)=299.516 E(ANGL)=153.097 | | E(DIHE)=426.765 E(IMPR)=90.066 E(VDW )=768.375 E(ELEC)=-13532.894 | | E(HARM)=3.769 E(CDIH)=1.171 E(NCS )=0.000 E(NOE )=5.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11785.009 grad(E)=2.313 E(BOND)=299.459 E(ANGL)=153.050 | | E(DIHE)=426.775 E(IMPR)=90.046 E(VDW )=768.365 E(ELEC)=-13532.741 | | E(HARM)=3.741 E(CDIH)=1.168 E(NCS )=0.000 E(NOE )=5.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-11805.956 grad(E)=2.148 E(BOND)=289.133 E(ANGL)=157.809 | | E(DIHE)=425.945 E(IMPR)=91.049 E(VDW )=769.000 E(ELEC)=-13550.774 | | E(HARM)=6.102 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=5.177 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-11806.159 grad(E)=2.369 E(BOND)=289.595 E(ANGL)=158.661 | | E(DIHE)=425.857 E(IMPR)=91.183 E(VDW )=769.116 E(ELEC)=-13552.733 | | E(HARM)=6.410 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=5.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-11828.207 grad(E)=2.391 E(BOND)=285.075 E(ANGL)=166.391 | | E(DIHE)=424.977 E(IMPR)=93.205 E(VDW )=770.052 E(ELEC)=-13583.881 | | E(HARM)=10.170 E(CDIH)=0.578 E(NCS )=0.000 E(NOE )=5.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11828.252 grad(E)=2.501 E(BOND)=285.582 E(ANGL)=166.949 | | E(DIHE)=424.936 E(IMPR)=93.312 E(VDW )=770.120 E(ELEC)=-13585.366 | | E(HARM)=10.380 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=5.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-11850.711 grad(E)=2.275 E(BOND)=283.000 E(ANGL)=169.976 | | E(DIHE)=424.155 E(IMPR)=95.094 E(VDW )=771.729 E(ELEC)=-13616.193 | | E(HARM)=15.759 E(CDIH)=0.348 E(NCS )=0.000 E(NOE )=5.421 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11850.717 grad(E)=2.311 E(BOND)=283.215 E(ANGL)=170.098 | | E(DIHE)=424.143 E(IMPR)=95.126 E(VDW )=771.762 E(ELEC)=-13616.692 | | E(HARM)=15.859 E(CDIH)=0.347 E(NCS )=0.000 E(NOE )=5.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11872.397 grad(E)=2.084 E(BOND)=287.177 E(ANGL)=175.365 | | E(DIHE)=423.344 E(IMPR)=95.802 E(VDW )=774.934 E(ELEC)=-13656.469 | | E(HARM)=21.654 E(CDIH)=0.278 E(NCS )=0.000 E(NOE )=5.519 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-11872.754 grad(E)=2.364 E(BOND)=289.820 E(ANGL)=176.708 | | E(DIHE)=423.233 E(IMPR)=95.917 E(VDW )=775.449 E(ELEC)=-13662.310 | | E(HARM)=22.611 E(CDIH)=0.275 E(NCS )=0.000 E(NOE )=5.543 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-11899.885 grad(E)=2.419 E(BOND)=298.589 E(ANGL)=181.273 | | E(DIHE)=422.363 E(IMPR)=95.994 E(VDW )=781.668 E(ELEC)=-13716.121 | | E(HARM)=30.493 E(CDIH)=0.208 E(NCS )=0.000 E(NOE )=5.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-11901.419 grad(E)=3.056 E(BOND)=306.286 E(ANGL)=183.780 | | E(DIHE)=422.118 E(IMPR)=96.058 E(VDW )=783.670 E(ELEC)=-13732.476 | | E(HARM)=33.204 E(CDIH)=0.238 E(NCS )=0.000 E(NOE )=5.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-11935.555 grad(E)=2.761 E(BOND)=314.916 E(ANGL)=182.665 | | E(DIHE)=420.826 E(IMPR)=95.067 E(VDW )=792.404 E(ELEC)=-13793.838 | | E(HARM)=46.227 E(CDIH)=0.353 E(NCS )=0.000 E(NOE )=5.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 368390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-11936.790 grad(E)=3.317 E(BOND)=321.922 E(ANGL)=183.479 | | E(DIHE)=420.543 E(IMPR)=94.895 E(VDW )=794.569 E(ELEC)=-13808.162 | | E(HARM)=49.650 E(CDIH)=0.428 E(NCS )=0.000 E(NOE )=5.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-11981.683 grad(E)=2.592 E(BOND)=326.280 E(ANGL)=183.892 | | E(DIHE)=418.951 E(IMPR)=94.818 E(VDW )=804.920 E(ELEC)=-13887.052 | | E(HARM)=69.667 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=6.356 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-11985.058 grad(E)=3.307 E(BOND)=337.153 E(ANGL)=186.167 | | E(DIHE)=418.401 E(IMPR)=94.933 E(VDW )=809.077 E(ELEC)=-13916.030 | | E(HARM)=77.992 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=6.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-12024.410 grad(E)=3.901 E(BOND)=347.605 E(ANGL)=191.299 | | E(DIHE)=416.749 E(IMPR)=94.067 E(VDW )=824.232 E(ELEC)=-14018.260 | | E(HARM)=111.564 E(CDIH)=0.810 E(NCS )=0.000 E(NOE )=7.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-12025.668 grad(E)=3.285 E(BOND)=340.678 E(ANGL)=189.395 | | E(DIHE)=416.990 E(IMPR)=94.129 E(VDW )=821.754 E(ELEC)=-14002.775 | | E(HARM)=106.049 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=7.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12062.495 grad(E)=3.055 E(BOND)=321.347 E(ANGL)=186.515 | | E(DIHE)=415.508 E(IMPR)=93.761 E(VDW )=836.351 E(ELEC)=-14061.267 | | E(HARM)=136.920 E(CDIH)=0.829 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.743 grad(E)=2.811 E(BOND)=320.579 E(ANGL)=186.198 | | E(DIHE)=415.618 E(IMPR)=93.762 E(VDW )=835.165 E(ELEC)=-14056.783 | | E(HARM)=134.402 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=7.513 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-12091.000 grad(E)=2.460 E(BOND)=300.320 E(ANGL)=184.171 | | E(DIHE)=414.618 E(IMPR)=92.989 E(VDW )=846.867 E(ELEC)=-14093.803 | | E(HARM)=155.823 E(CDIH)=0.383 E(NCS )=0.000 E(NOE )=7.632 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12091.053 grad(E)=2.571 E(BOND)=300.336 E(ANGL)=184.277 | | E(DIHE)=414.574 E(IMPR)=92.963 E(VDW )=847.425 E(ELEC)=-14095.494 | | E(HARM)=156.848 E(CDIH)=0.375 E(NCS )=0.000 E(NOE )=7.642 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-12112.177 grad(E)=2.490 E(BOND)=293.856 E(ANGL)=182.289 | | E(DIHE)=413.634 E(IMPR)=92.063 E(VDW )=859.050 E(ELEC)=-14137.284 | | E(HARM)=176.046 E(CDIH)=0.425 E(NCS )=0.000 E(NOE )=7.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-12112.430 grad(E)=2.227 E(BOND)=292.681 E(ANGL)=182.125 | | E(DIHE)=413.721 E(IMPR)=92.131 E(VDW )=857.862 E(ELEC)=-14133.157 | | E(HARM)=174.079 E(CDIH)=0.405 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-12132.889 grad(E)=1.899 E(BOND)=295.872 E(ANGL)=177.420 | | E(DIHE)=412.935 E(IMPR)=90.670 E(VDW )=865.115 E(ELEC)=-14169.709 | | E(HARM)=186.694 E(CDIH)=0.407 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-12134.485 grad(E)=2.462 E(BOND)=301.232 E(ANGL)=176.861 | | E(DIHE)=412.672 E(IMPR)=90.243 E(VDW )=867.939 E(ELEC)=-14183.235 | | E(HARM)=191.569 E(CDIH)=0.496 E(NCS )=0.000 E(NOE )=7.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-12155.129 grad(E)=2.213 E(BOND)=316.457 E(ANGL)=173.244 | | E(DIHE)=411.547 E(IMPR)=89.178 E(VDW )=877.896 E(ELEC)=-14240.944 | | E(HARM)=208.740 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=7.927 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12155.212 grad(E)=2.078 E(BOND)=314.615 E(ANGL)=173.202 | | E(DIHE)=411.608 E(IMPR)=89.216 E(VDW )=877.269 E(ELEC)=-14237.502 | | E(HARM)=207.672 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=7.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 368971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12169.548 grad(E)=2.042 E(BOND)=322.636 E(ANGL)=171.518 | | E(DIHE)=411.082 E(IMPR)=89.098 E(VDW )=883.193 E(ELEC)=-14273.418 | | E(HARM)=217.788 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=8.002 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12169.559 grad(E)=1.985 E(BOND)=322.104 E(ANGL)=171.499 | | E(DIHE)=411.096 E(IMPR)=89.096 E(VDW )=883.023 E(ELEC)=-14272.434 | | E(HARM)=217.501 E(CDIH)=0.558 E(NCS )=0.000 E(NOE )=7.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-12185.282 grad(E)=1.709 E(BOND)=320.358 E(ANGL)=171.521 | | E(DIHE)=410.316 E(IMPR)=89.237 E(VDW )=887.175 E(ELEC)=-14297.162 | | E(HARM)=225.245 E(CDIH)=0.339 E(NCS )=0.000 E(NOE )=7.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-12185.932 grad(E)=2.074 E(BOND)=322.301 E(ANGL)=172.171 | | E(DIHE)=410.126 E(IMPR)=89.312 E(VDW )=888.283 E(ELEC)=-14303.342 | | E(HARM)=227.270 E(CDIH)=0.315 E(NCS )=0.000 E(NOE )=7.632 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12198.788 grad(E)=2.137 E(BOND)=318.284 E(ANGL)=175.935 | | E(DIHE)=408.883 E(IMPR)=90.307 E(VDW )=892.787 E(ELEC)=-14328.699 | | E(HARM)=236.144 E(CDIH)=0.422 E(NCS )=0.000 E(NOE )=7.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4180 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4180 atoms have been selected out of 4180 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1578 atoms have been selected out of 4180 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89021 -22.18448 -0.60597 velocity [A/ps] : -0.01303 -0.00142 -0.00759 ang. mom. [amu A/ps] : 27999.77575 -35932.42039 30904.09441 kin. ener. [Kcal/mol] : 0.05732 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89021 -22.18448 -0.60597 velocity [A/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)=-11221.714 E(kin)=1213.218 temperature=97.371 | | Etotal =-12434.932 grad(E)=2.212 E(BOND)=318.284 E(ANGL)=175.935 | | E(DIHE)=408.883 E(IMPR)=90.307 E(VDW )=892.787 E(ELEC)=-14328.699 | | E(HARM)=0.000 E(CDIH)=0.422 E(NCS )=0.000 E(NOE )=7.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 369373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10048.432 E(kin)=1085.206 temperature=87.097 | | Etotal =-11133.639 grad(E)=16.154 E(BOND)=722.613 E(ANGL)=400.730 | | E(DIHE)=404.029 E(IMPR)=100.078 E(VDW )=856.029 E(ELEC)=-14045.834 | | E(HARM)=415.774 E(CDIH)=0.744 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10499.174 E(kin)=1056.998 temperature=84.833 | | Etotal =-11556.172 grad(E)=13.027 E(BOND)=545.322 E(ANGL)=337.098 | | E(DIHE)=406.787 E(IMPR)=96.461 E(VDW )=915.104 E(ELEC)=-14184.518 | | E(HARM)=316.144 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=10.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=370.656 E(kin)=126.737 temperature=10.172 | | Etotal =307.954 grad(E)=2.415 E(BOND)=73.585 E(ANGL)=58.815 | | E(DIHE)=1.593 E(IMPR)=3.088 E(VDW )=28.041 E(ELEC)=103.556 | | E(HARM)=143.900 E(CDIH)=0.602 E(NCS )=0.000 E(NOE )=1.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 369715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10238.480 E(kin)=1261.448 temperature=101.242 | | Etotal =-11499.928 grad(E)=15.078 E(BOND)=511.767 E(ANGL)=401.029 | | E(DIHE)=405.146 E(IMPR)=105.364 E(VDW )=982.165 E(ELEC)=-14300.188 | | E(HARM)=381.466 E(CDIH)=1.068 E(NCS )=0.000 E(NOE )=12.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10113.446 E(kin)=1284.017 temperature=103.054 | | Etotal =-11397.463 grad(E)=14.204 E(BOND)=568.596 E(ANGL)=371.338 | | E(DIHE)=405.264 E(IMPR)=106.754 E(VDW )=911.599 E(ELEC)=-14187.178 | | E(HARM)=413.713 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=11.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.595 E(kin)=98.337 temperature=7.892 | | Etotal =120.651 grad(E)=1.865 E(BOND)=67.687 E(ANGL)=49.910 | | E(DIHE)=1.875 E(IMPR)=3.270 E(VDW )=44.862 E(ELEC)=107.568 | | E(HARM)=21.997 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=2.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10306.310 E(kin)=1170.508 temperature=93.944 | | Etotal =-11476.817 grad(E)=13.615 E(BOND)=556.959 E(ANGL)=354.218 | | E(DIHE)=406.026 E(IMPR)=101.608 E(VDW )=913.351 E(ELEC)=-14185.848 | | E(HARM)=364.929 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=10.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=328.796 E(kin)=160.470 temperature=12.879 | | Etotal =246.968 grad(E)=2.237 E(BOND)=71.649 E(ANGL)=57.168 | | E(DIHE)=1.899 E(IMPR)=6.050 E(VDW )=37.450 E(ELEC)=105.590 | | E(HARM)=113.910 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=2.024 | | 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 369747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10227.627 E(kin)=1314.243 temperature=105.480 | | Etotal =-11541.869 grad(E)=12.860 E(BOND)=518.213 E(ANGL)=346.374 | | E(DIHE)=405.822 E(IMPR)=100.715 E(VDW )=893.933 E(ELEC)=-14216.071 | | E(HARM)=399.044 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=9.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10239.398 E(kin)=1245.869 temperature=99.992 | | Etotal =-11485.267 grad(E)=13.778 E(BOND)=550.993 E(ANGL)=367.575 | | E(DIHE)=404.706 E(IMPR)=99.380 E(VDW )=922.015 E(ELEC)=-14224.256 | | E(HARM)=380.049 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=12.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.895 E(kin)=76.735 temperature=6.159 | | Etotal =73.668 grad(E)=1.372 E(BOND)=59.050 E(ANGL)=35.213 | | E(DIHE)=1.005 E(IMPR)=2.568 E(VDW )=32.147 E(ELEC)=36.783 | | E(HARM)=16.814 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=1.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10284.006 E(kin)=1195.628 temperature=95.960 | | Etotal =-11479.634 grad(E)=13.670 E(BOND)=554.971 E(ANGL)=358.670 | | E(DIHE)=405.586 E(IMPR)=100.865 E(VDW )=916.239 E(ELEC)=-14198.651 | | E(HARM)=369.969 E(CDIH)=1.171 E(NCS )=0.000 E(NOE )=11.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=270.410 E(kin)=142.800 temperature=11.461 | | Etotal =206.124 grad(E)=1.992 E(BOND)=67.769 E(ANGL)=51.301 | | E(DIHE)=1.769 E(IMPR)=5.263 E(VDW )=36.002 E(ELEC)=90.618 | | E(HARM)=93.784 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=2.046 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 369475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10296.597 E(kin)=1194.334 temperature=95.856 | | Etotal =-11490.930 grad(E)=14.152 E(BOND)=582.765 E(ANGL)=363.181 | | E(DIHE)=406.159 E(IMPR)=104.014 E(VDW )=942.841 E(ELEC)=-14286.522 | | E(HARM)=385.990 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=9.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10274.413 E(kin)=1256.079 temperature=100.811 | | Etotal =-11530.493 grad(E)=13.714 E(BOND)=547.063 E(ANGL)=365.707 | | E(DIHE)=408.156 E(IMPR)=100.631 E(VDW )=914.549 E(ELEC)=-14263.310 | | E(HARM)=384.680 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=10.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.506 E(kin)=55.373 temperature=4.444 | | Etotal =52.051 grad(E)=0.907 E(BOND)=45.847 E(ANGL)=23.479 | | E(DIHE)=1.680 E(IMPR)=2.206 E(VDW )=15.038 E(ELEC)=21.113 | | E(HARM)=3.497 E(CDIH)=0.390 E(NCS )=0.000 E(NOE )=2.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10281.608 E(kin)=1210.741 temperature=97.173 | | Etotal =-11492.349 grad(E)=13.681 E(BOND)=552.994 E(ANGL)=360.430 | | E(DIHE)=406.228 E(IMPR)=100.807 E(VDW )=915.817 E(ELEC)=-14214.816 | | E(HARM)=373.647 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=11.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=234.364 E(kin)=129.405 temperature=10.386 | | Etotal =181.735 grad(E)=1.784 E(BOND)=63.101 E(ANGL)=46.054 | | E(DIHE)=2.071 E(IMPR)=4.691 E(VDW )=32.081 E(ELEC)=83.988 | | E(HARM)=81.487 E(CDIH)=0.617 E(NCS )=0.000 E(NOE )=2.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.88948 -22.18595 -0.60913 velocity [A/ps] : -0.01891 0.01732 0.03703 ang. mom. [amu A/ps] : 128802.19319 -7529.98113 306115.40098 kin. ener. [Kcal/mol] : 0.50666 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: 4180 atoms have been selected out of 4180 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4180 atoms have been selected out of 4180 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1578 atoms have been selected out of 4180 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.88948 -22.18595 -0.60913 velocity [A/ps] : -0.02159 0.05317 -0.00342 ang. mom. [amu A/ps] : -96089.34422 -29349.15586-132644.62926 kin. ener. [Kcal/mol] : 0.82558 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.88948 -22.18595 -0.60913 velocity [A/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)=-9334.079 E(kin)=2542.841 temperature=204.085 | | Etotal =-11876.920 grad(E)=13.928 E(BOND)=582.765 E(ANGL)=363.181 | | E(DIHE)=406.159 E(IMPR)=104.014 E(VDW )=942.841 E(ELEC)=-14286.522 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=9.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 369947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 370005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7705.833 E(kin)=2321.226 temperature=186.299 | | Etotal =-10027.059 grad(E)=23.191 E(BOND)=1101.837 E(ANGL)=665.520 | | E(DIHE)=402.090 E(IMPR)=113.096 E(VDW )=883.206 E(ELEC)=-13956.783 | | E(HARM)=749.735 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=13.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8355.000 E(kin)=2224.872 temperature=178.566 | | Etotal =-10579.872 grad(E)=20.785 E(BOND)=896.712 E(ANGL)=583.065 | | E(DIHE)=404.973 E(IMPR)=106.513 E(VDW )=952.185 E(ELEC)=-14143.791 | | E(HARM)=601.950 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=17.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=533.144 E(kin)=161.829 temperature=12.988 | | Etotal =454.441 grad(E)=1.947 E(BOND)=93.637 E(ANGL)=72.167 | | E(DIHE)=2.127 E(IMPR)=5.589 E(VDW )=41.735 E(ELEC)=119.108 | | E(HARM)=260.930 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=3.264 | | 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 370074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 370036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7759.531 E(kin)=2513.388 temperature=201.722 | | Etotal =-10272.919 grad(E)=22.962 E(BOND)=912.176 E(ANGL)=697.339 | | E(DIHE)=402.295 E(IMPR)=106.506 E(VDW )=1031.432 E(ELEC)=-14120.432 | | E(HARM)=674.160 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=18.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7688.420 E(kin)=2506.947 temperature=201.205 | | Etotal =-10195.367 grad(E)=22.302 E(BOND)=967.979 E(ANGL)=644.214 | | E(DIHE)=403.011 E(IMPR)=103.428 E(VDW )=929.797 E(ELEC)=-13971.801 | | E(HARM)=708.098 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=17.604 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.595 E(kin)=93.839 temperature=7.531 | | Etotal =99.906 grad(E)=1.082 E(BOND)=65.698 E(ANGL)=52.224 | | E(DIHE)=1.395 E(IMPR)=3.374 E(VDW )=42.509 E(ELEC)=72.975 | | E(HARM)=18.006 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=2.898 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8021.710 E(kin)=2365.909 temperature=189.885 | | Etotal =-10387.619 grad(E)=21.543 E(BOND)=932.346 E(ANGL)=613.640 | | E(DIHE)=403.992 E(IMPR)=104.971 E(VDW )=940.991 E(ELEC)=-14057.796 | | E(HARM)=655.024 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=17.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=503.720 E(kin)=193.362 temperature=15.519 | | Etotal =381.064 grad(E)=1.748 E(BOND)=88.384 E(ANGL)=70.018 | | E(DIHE)=2.049 E(IMPR)=4.867 E(VDW )=43.586 E(ELEC)=130.962 | | E(HARM)=192.409 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=3.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 370066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7815.059 E(kin)=2485.207 temperature=199.460 | | Etotal =-10300.266 grad(E)=21.808 E(BOND)=962.313 E(ANGL)=624.504 | | E(DIHE)=406.362 E(IMPR)=110.296 E(VDW )=904.967 E(ELEC)=-14009.015 | | E(HARM)=685.978 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=13.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7801.469 E(kin)=2499.664 temperature=200.620 | | Etotal =-10301.133 grad(E)=22.007 E(BOND)=957.876 E(ANGL)=637.850 | | E(DIHE)=402.795 E(IMPR)=110.304 E(VDW )=975.801 E(ELEC)=-14067.558 | | E(HARM)=662.733 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=17.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.638 E(kin)=74.787 temperature=6.002 | | Etotal =73.828 grad(E)=0.938 E(BOND)=50.825 E(ANGL)=40.770 | | E(DIHE)=1.475 E(IMPR)=2.316 E(VDW )=49.804 E(ELEC)=55.911 | | E(HARM)=8.417 E(CDIH)=0.736 E(NCS )=0.000 E(NOE )=1.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7948.296 E(kin)=2410.494 temperature=193.463 | | Etotal =-10358.791 grad(E)=21.698 E(BOND)=940.856 E(ANGL)=621.710 | | E(DIHE)=403.593 E(IMPR)=106.748 E(VDW )=952.594 E(ELEC)=-14061.050 | | E(HARM)=657.594 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=17.260 | | 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)=424.389 E(kin)=175.402 temperature=14.078 | | Etotal =316.679 grad(E)=1.542 E(BOND)=78.827 E(ANGL)=62.870 | | E(DIHE)=1.960 E(IMPR)=4.889 E(VDW )=48.606 E(ELEC)=111.791 | | E(HARM)=157.219 E(CDIH)=1.024 E(NCS )=0.000 E(NOE )=2.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 369673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7895.023 E(kin)=2530.658 temperature=203.108 | | Etotal =-10425.680 grad(E)=21.252 E(BOND)=931.363 E(ANGL)=609.031 | | E(DIHE)=406.581 E(IMPR)=110.136 E(VDW )=956.714 E(ELEC)=-14093.632 | | E(HARM)=637.356 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=12.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7839.652 E(kin)=2506.899 temperature=201.201 | | Etotal =-10346.551 grad(E)=21.930 E(BOND)=951.348 E(ANGL)=626.639 | | E(DIHE)=405.513 E(IMPR)=112.814 E(VDW )=926.926 E(ELEC)=-14041.326 | | E(HARM)=656.207 E(CDIH)=1.370 E(NCS )=0.000 E(NOE )=13.958 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.546 E(kin)=52.586 temperature=4.221 | | Etotal =58.870 grad(E)=0.616 E(BOND)=46.417 E(ANGL)=24.314 | | E(DIHE)=1.418 E(IMPR)=2.009 E(VDW )=14.288 E(ELEC)=26.861 | | E(HARM)=25.083 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=2.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7921.135 E(kin)=2434.596 temperature=195.398 | | Etotal =-10355.731 grad(E)=21.756 E(BOND)=943.479 E(ANGL)=622.942 | | E(DIHE)=404.073 E(IMPR)=108.265 E(VDW )=946.177 E(ELEC)=-14056.119 | | E(HARM)=657.247 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=16.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=370.734 E(kin)=159.713 temperature=12.818 | | Etotal =275.878 grad(E)=1.374 E(BOND)=72.247 E(ANGL)=55.829 | | E(DIHE)=2.019 E(IMPR)=5.083 E(VDW )=44.119 E(ELEC)=98.114 | | E(HARM)=136.733 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=2.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.88909 -22.18419 -0.61138 velocity [A/ps] : -0.02268 -0.01672 0.03672 ang. mom. [amu A/ps] : -6447.78246 154324.04012 -96116.48431 kin. ener. [Kcal/mol] : 0.53509 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: 4180 atoms have been selected out of 4180 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4180 atoms have been selected out of 4180 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1578 atoms have been selected out of 4180 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.88909 -22.18419 -0.61138 velocity [A/ps] : 0.03052 -0.00290 -0.02278 ang. mom. [amu A/ps] : -13061.51408 -54568.35570 62919.83255 kin. ener. [Kcal/mol] : 0.36437 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.88909 -22.18419 -0.61138 velocity [A/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)=-7263.078 E(kin)=3799.959 temperature=304.980 | | Etotal =-11063.037 grad(E)=20.867 E(BOND)=931.363 E(ANGL)=609.031 | | E(DIHE)=406.581 E(IMPR)=110.136 E(VDW )=956.714 E(ELEC)=-14093.632 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=12.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 369705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 370006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 370156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5211.279 E(kin)=3534.385 temperature=283.666 | | Etotal =-8745.664 grad(E)=28.752 E(BOND)=1483.064 E(ANGL)=911.517 | | E(DIHE)=415.964 E(IMPR)=119.273 E(VDW )=814.123 E(ELEC)=-13577.418 | | E(HARM)=1069.796 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=16.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6069.066 E(kin)=3398.650 temperature=272.772 | | Etotal =-9467.716 grad(E)=26.402 E(BOND)=1269.464 E(ANGL)=821.782 | | E(DIHE)=408.818 E(IMPR)=112.891 E(VDW )=945.069 E(ELEC)=-13880.951 | | E(HARM)=837.494 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=15.517 | | 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)=688.232 E(kin)=181.040 temperature=14.530 | | Etotal =606.181 grad(E)=1.693 E(BOND)=110.542 E(ANGL)=73.909 | | E(DIHE)=2.936 E(IMPR)=4.107 E(VDW )=79.075 E(ELEC)=182.028 | | E(HARM)=360.854 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=3.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 370143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 370079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5210.503 E(kin)=3771.989 temperature=302.735 | | Etotal =-8982.492 grad(E)=28.938 E(BOND)=1392.509 E(ANGL)=957.634 | | E(DIHE)=409.208 E(IMPR)=117.772 E(VDW )=1027.027 E(ELEC)=-13892.069 | | E(HARM)=987.015 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=16.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5173.384 E(kin)=3745.022 temperature=300.571 | | Etotal =-8918.406 grad(E)=28.152 E(BOND)=1391.873 E(ANGL)=914.671 | | E(DIHE)=410.894 E(IMPR)=119.408 E(VDW )=927.872 E(ELEC)=-13710.049 | | E(HARM)=1004.847 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=20.058 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.221 E(kin)=78.479 temperature=6.299 | | Etotal =78.410 grad(E)=0.751 E(BOND)=60.869 E(ANGL)=47.558 | | E(DIHE)=2.301 E(IMPR)=4.377 E(VDW )=72.567 E(ELEC)=112.797 | | E(HARM)=23.743 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=2.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5621.225 E(kin)=3571.836 temperature=286.671 | | Etotal =-9193.061 grad(E)=27.277 E(BOND)=1330.669 E(ANGL)=868.226 | | E(DIHE)=409.856 E(IMPR)=116.149 E(VDW )=936.470 E(ELEC)=-13795.500 | | E(HARM)=921.171 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=17.788 | | 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 100 steps ----------------------- | E(kin)+E(total)=661.434 E(kin)=222.397 temperature=17.849 | | Etotal =512.091 grad(E)=1.575 E(BOND)=108.205 E(ANGL)=77.584 | | E(DIHE)=2.835 E(IMPR)=5.351 E(VDW )=76.376 E(ELEC)=173.869 | | E(HARM)=269.057 E(CDIH)=0.975 E(NCS )=0.000 E(NOE )=3.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 369815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5197.850 E(kin)=3734.083 temperature=299.693 | | Etotal =-8931.933 grad(E)=27.822 E(BOND)=1387.617 E(ANGL)=900.695 | | E(DIHE)=402.507 E(IMPR)=122.878 E(VDW )=923.200 E(ELEC)=-13716.552 | | E(HARM)=1026.986 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=18.620 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5270.691 E(kin)=3732.885 temperature=299.597 | | Etotal =-9003.576 grad(E)=27.948 E(BOND)=1369.805 E(ANGL)=904.416 | | E(DIHE)=407.511 E(IMPR)=112.173 E(VDW )=959.733 E(ELEC)=-13742.903 | | E(HARM)=964.995 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=18.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.319 E(kin)=78.521 temperature=6.302 | | Etotal =84.908 grad(E)=0.828 E(BOND)=45.189 E(ANGL)=43.866 | | E(DIHE)=3.966 E(IMPR)=6.250 E(VDW )=35.079 E(ELEC)=56.355 | | E(HARM)=31.148 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=1.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5504.380 E(kin)=3625.519 temperature=290.980 | | Etotal =-9129.899 grad(E)=27.501 E(BOND)=1343.714 E(ANGL)=880.289 | | E(DIHE)=409.075 E(IMPR)=114.824 E(VDW )=944.225 E(ELEC)=-13777.967 | | E(HARM)=935.779 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=17.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=565.026 E(kin)=201.972 temperature=16.210 | | Etotal =430.356 grad(E)=1.408 E(BOND)=93.950 E(ANGL)=70.323 | | E(DIHE)=3.438 E(IMPR)=5.969 E(VDW )=66.478 E(ELEC)=147.740 | | E(HARM)=221.385 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=3.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 369831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5366.437 E(kin)=3870.744 temperature=310.661 | | Etotal =-9237.181 grad(E)=26.840 E(BOND)=1303.462 E(ANGL)=829.770 | | E(DIHE)=410.324 E(IMPR)=113.305 E(VDW )=933.818 E(ELEC)=-13776.786 | | E(HARM)=934.791 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=12.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5280.613 E(kin)=3770.019 temperature=302.577 | | Etotal =-9050.632 grad(E)=27.891 E(BOND)=1374.323 E(ANGL)=895.921 | | E(DIHE)=406.440 E(IMPR)=116.513 E(VDW )=942.704 E(ELEC)=-13793.042 | | E(HARM)=984.972 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=19.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.834 E(kin)=51.394 temperature=4.125 | | Etotal =71.209 grad(E)=0.650 E(BOND)=42.067 E(ANGL)=35.796 | | E(DIHE)=2.061 E(IMPR)=5.149 E(VDW )=19.296 E(ELEC)=32.868 | | E(HARM)=28.963 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=5.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5448.438 E(kin)=3661.644 temperature=293.879 | | Etotal =-9110.082 grad(E)=27.598 E(BOND)=1351.366 E(ANGL)=884.197 | | E(DIHE)=408.416 E(IMPR)=115.246 E(VDW )=943.845 E(ELEC)=-13781.736 | | E(HARM)=948.077 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=18.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=499.425 E(kin)=187.536 temperature=15.051 | | Etotal =375.966 grad(E)=1.273 E(BOND)=85.076 E(ANGL)=63.837 | | E(DIHE)=3.351 E(IMPR)=5.821 E(VDW )=58.378 E(ELEC)=129.163 | | E(HARM)=193.447 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=3.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.88812 -22.18042 -0.60919 velocity [A/ps] : -0.02315 0.02456 0.01913 ang. mom. [amu A/ps] :-104483.07029 129137.25040-226753.62048 kin. ener. [Kcal/mol] : 0.37595 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: 4180 atoms have been selected out of 4180 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4180 atoms have been selected out of 4180 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1578 atoms have been selected out of 4180 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.88812 -22.18042 -0.60919 velocity [A/ps] : -0.02026 0.00949 0.04561 ang. mom. [amu A/ps] :-257419.10465 147555.50262-169650.93208 kin. ener. [Kcal/mol] : 0.64461 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.88812 -22.18042 -0.60919 velocity [A/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)=-5156.908 E(kin)=5015.065 temperature=402.503 | | Etotal =-10171.973 grad(E)=26.416 E(BOND)=1303.462 E(ANGL)=829.770 | | E(DIHE)=410.324 E(IMPR)=113.305 E(VDW )=933.818 E(ELEC)=-13776.786 | | E(HARM)=0.000 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=12.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 369939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2625.752 E(kin)=4837.237 temperature=388.231 | | Etotal =-7462.990 grad(E)=33.317 E(BOND)=1909.943 E(ANGL)=1146.303 | | E(DIHE)=411.916 E(IMPR)=122.314 E(VDW )=791.734 E(ELEC)=-13250.651 | | E(HARM)=1375.795 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=26.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3734.174 E(kin)=4566.902 temperature=366.534 | | Etotal =-8301.076 grad(E)=31.302 E(BOND)=1654.160 E(ANGL)=1062.488 | | E(DIHE)=411.041 E(IMPR)=113.460 E(VDW )=903.764 E(ELEC)=-13551.465 | | E(HARM)=1083.526 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=19.835 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=858.295 E(kin)=204.149 temperature=16.385 | | Etotal =778.701 grad(E)=1.660 E(BOND)=127.661 E(ANGL)=92.929 | | E(DIHE)=1.762 E(IMPR)=3.564 E(VDW )=74.811 E(ELEC)=201.338 | | E(HARM)=481.669 E(CDIH)=1.080 E(NCS )=0.000 E(NOE )=4.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 370040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2671.164 E(kin)=4976.492 temperature=399.407 | | Etotal =-7647.656 grad(E)=33.811 E(BOND)=1808.694 E(ANGL)=1254.335 | | E(DIHE)=406.781 E(IMPR)=118.058 E(VDW )=987.716 E(ELEC)=-13528.841 | | E(HARM)=1275.418 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=27.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2643.160 E(kin)=4996.101 temperature=400.981 | | Etotal =-7639.262 grad(E)=33.174 E(BOND)=1806.281 E(ANGL)=1173.373 | | E(DIHE)=408.733 E(IMPR)=123.922 E(VDW )=891.006 E(ELEC)=-13332.863 | | E(HARM)=1264.224 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=22.560 | | 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)=33.353 E(kin)=77.734 temperature=6.239 | | Etotal =81.280 grad(E)=0.693 E(BOND)=61.973 E(ANGL)=51.429 | | E(DIHE)=2.071 E(IMPR)=2.907 E(VDW )=61.809 E(ELEC)=95.733 | | E(HARM)=36.520 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=5.952 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3188.667 E(kin)=4781.502 temperature=383.758 | | Etotal =-7970.169 grad(E)=32.238 E(BOND)=1730.220 E(ANGL)=1117.931 | | E(DIHE)=409.887 E(IMPR)=118.691 E(VDW )=897.385 E(ELEC)=-13442.164 | | E(HARM)=1173.875 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=21.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=816.376 E(kin)=264.410 temperature=21.221 | | Etotal =644.973 grad(E)=1.579 E(BOND)=125.913 E(ANGL)=93.350 | | E(DIHE)=2.243 E(IMPR)=6.160 E(VDW )=68.915 E(ELEC)=191.827 | | E(HARM)=353.316 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=5.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 369831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2755.781 E(kin)=5005.273 temperature=401.717 | | Etotal =-7761.055 grad(E)=32.720 E(BOND)=1729.691 E(ANGL)=1158.758 | | E(DIHE)=410.390 E(IMPR)=130.069 E(VDW )=887.068 E(ELEC)=-13329.588 | | E(HARM)=1222.242 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=27.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2706.695 E(kin)=4997.227 temperature=401.072 | | Etotal =-7703.922 grad(E)=33.031 E(BOND)=1787.830 E(ANGL)=1161.255 | | E(DIHE)=408.736 E(IMPR)=117.893 E(VDW )=959.912 E(ELEC)=-13422.809 | | E(HARM)=1256.742 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=22.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.732 E(kin)=47.555 temperature=3.817 | | Etotal =55.992 grad(E)=0.465 E(BOND)=34.414 E(ANGL)=39.312 | | E(DIHE)=2.840 E(IMPR)=3.472 E(VDW )=48.056 E(ELEC)=49.408 | | E(HARM)=26.883 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=5.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3028.010 E(kin)=4853.410 temperature=389.529 | | Etotal =-7881.420 grad(E)=32.502 E(BOND)=1749.424 E(ANGL)=1132.372 | | E(DIHE)=409.503 E(IMPR)=118.425 E(VDW )=918.227 E(ELEC)=-13435.712 | | E(HARM)=1201.497 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=21.668 | | 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 150 steps ----------------------- | E(kin)+E(total)=704.408 E(kin)=240.217 temperature=19.280 | | Etotal =542.333 grad(E)=1.369 E(BOND)=108.174 E(ANGL)=82.108 | | E(DIHE)=2.517 E(IMPR)=5.427 E(VDW )=69.316 E(ELEC)=159.464 | | E(HARM)=291.528 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=5.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 369979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 370022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2796.083 E(kin)=5111.284 temperature=410.226 | | Etotal =-7907.367 grad(E)=31.827 E(BOND)=1690.389 E(ANGL)=1147.112 | | E(DIHE)=417.077 E(IMPR)=125.776 E(VDW )=934.209 E(ELEC)=-13422.420 | | E(HARM)=1180.223 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=17.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2761.627 E(kin)=4992.677 temperature=400.706 | | Etotal =-7754.303 grad(E)=32.835 E(BOND)=1778.261 E(ANGL)=1174.250 | | E(DIHE)=411.955 E(IMPR)=125.852 E(VDW )=889.780 E(ELEC)=-13425.624 | | E(HARM)=1267.469 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=20.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.534 E(kin)=45.360 temperature=3.641 | | Etotal =49.651 grad(E)=0.501 E(BOND)=45.138 E(ANGL)=42.457 | | E(DIHE)=1.758 E(IMPR)=2.799 E(VDW )=15.638 E(ELEC)=45.963 | | E(HARM)=42.365 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=2.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2961.414 E(kin)=4888.227 temperature=392.323 | | Etotal =-7849.641 grad(E)=32.585 E(BOND)=1756.633 E(ANGL)=1142.842 | | E(DIHE)=410.116 E(IMPR)=120.282 E(VDW )=911.115 E(ELEC)=-13433.190 | | E(HARM)=1217.990 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=21.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=620.867 E(kin)=217.782 temperature=17.479 | | Etotal =473.539 grad(E)=1.220 E(BOND)=97.168 E(ANGL)=76.392 | | E(DIHE)=2.579 E(IMPR)=5.864 E(VDW )=61.777 E(ELEC)=140.067 | | E(HARM)=254.963 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=4.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.88444 -22.18271 -0.61497 velocity [A/ps] : 0.01574 0.01127 0.01446 ang. mom. [amu A/ps] :-317033.02787 77336.46555-140685.85749 kin. ener. [Kcal/mol] : 0.14587 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: 4180 atoms have been selected out of 4180 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4180 atoms have been selected out of 4180 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1578 atoms have been selected out of 4180 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.88444 -22.18271 -0.61497 velocity [A/ps] : 0.00908 0.04573 -0.02564 ang. mom. [amu A/ps] : -96317.94118 -7031.22080 267077.26564 kin. ener. [Kcal/mol] : 0.70694 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.88444 -22.18271 -0.61497 velocity [A/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)=-3021.040 E(kin)=6066.549 temperature=486.894 | | Etotal =-9087.589 grad(E)=31.361 E(BOND)=1690.389 E(ANGL)=1147.112 | | E(DIHE)=417.077 E(IMPR)=125.776 E(VDW )=934.209 E(ELEC)=-13422.420 | | E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=17.678 | | 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 369597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-39.324 E(kin)=6067.993 temperature=487.010 | | Etotal =-6107.317 grad(E)=37.030 E(BOND)=2259.195 E(ANGL)=1426.040 | | E(DIHE)=414.553 E(IMPR)=133.443 E(VDW )=774.926 E(ELEC)=-12906.233 | | E(HARM)=1750.196 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=36.474 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1378.775 E(kin)=5739.341 temperature=460.633 | | Etotal =-7118.116 grad(E)=35.484 E(BOND)=2052.818 E(ANGL)=1322.767 | | E(DIHE)=414.678 E(IMPR)=128.396 E(VDW )=870.726 E(ELEC)=-13224.430 | | E(HARM)=1291.939 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=21.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=978.600 E(kin)=184.925 temperature=14.842 | | Etotal =897.917 grad(E)=1.594 E(BOND)=147.083 E(ANGL)=100.208 | | E(DIHE)=1.590 E(IMPR)=6.960 E(VDW )=69.491 E(ELEC)=168.037 | | E(HARM)=597.015 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=5.522 | | 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 370317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 371001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 371035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-59.853 E(kin)=6202.749 temperature=497.825 | | Etotal =-6262.602 grad(E)=38.335 E(BOND)=2211.263 E(ANGL)=1597.633 | | E(DIHE)=412.411 E(IMPR)=129.077 E(VDW )=937.416 E(ELEC)=-13114.642 | | E(HARM)=1527.384 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=31.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20.239 E(kin)=6240.177 temperature=500.829 | | Etotal =-6260.417 grad(E)=37.550 E(BOND)=2247.704 E(ANGL)=1457.277 | | E(DIHE)=411.857 E(IMPR)=124.820 E(VDW )=842.336 E(ELEC)=-12930.732 | | E(HARM)=1556.052 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=26.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.175 E(kin)=83.239 temperature=6.681 | | Etotal =92.659 grad(E)=0.724 E(BOND)=59.145 E(ANGL)=54.467 | | E(DIHE)=3.294 E(IMPR)=2.275 E(VDW )=72.299 E(ELEC)=69.280 | | E(HARM)=77.011 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=5.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-699.507 E(kin)=5989.759 temperature=480.731 | | Etotal =-6689.266 grad(E)=36.517 E(BOND)=2150.261 E(ANGL)=1390.022 | | E(DIHE)=413.267 E(IMPR)=126.608 E(VDW )=856.531 E(ELEC)=-13077.581 | | E(HARM)=1423.995 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=23.736 | | 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 100 steps ----------------------- | E(kin)+E(total)=970.137 E(kin)=288.569 temperature=23.160 | | Etotal =768.981 grad(E)=1.612 E(BOND)=148.529 E(ANGL)=105.011 | | E(DIHE)=2.946 E(IMPR)=5.478 E(VDW )=72.316 E(ELEC)=195.148 | | E(HARM)=445.665 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=6.266 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 371027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 370730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 370460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-146.346 E(kin)=6290.574 temperature=504.874 | | Etotal =-6436.920 grad(E)=37.284 E(BOND)=2269.441 E(ANGL)=1422.339 | | E(DIHE)=424.161 E(IMPR)=122.095 E(VDW )=828.448 E(ELEC)=-13013.395 | | E(HARM)=1489.922 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=18.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-135.286 E(kin)=6244.754 temperature=501.197 | | Etotal =-6380.040 grad(E)=37.400 E(BOND)=2234.930 E(ANGL)=1464.469 | | E(DIHE)=421.662 E(IMPR)=126.251 E(VDW )=909.412 E(ELEC)=-13087.384 | | E(HARM)=1524.324 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=22.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.505 E(kin)=75.162 temperature=6.032 | | Etotal =73.182 grad(E)=0.704 E(BOND)=45.882 E(ANGL)=52.968 | | E(DIHE)=4.406 E(IMPR)=2.677 E(VDW )=73.893 E(ELEC)=77.851 | | E(HARM)=15.955 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=4.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-511.434 E(kin)=6074.757 temperature=487.553 | | Etotal =-6586.191 grad(E)=36.811 E(BOND)=2178.484 E(ANGL)=1414.838 | | E(DIHE)=416.066 E(IMPR)=126.489 E(VDW )=874.158 E(ELEC)=-13080.849 | | E(HARM)=1457.438 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=23.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=835.716 E(kin)=268.043 temperature=21.513 | | Etotal =645.953 grad(E)=1.439 E(BOND)=130.392 E(ANGL)=97.563 | | E(DIHE)=5.284 E(IMPR)=4.735 E(VDW )=76.993 E(ELEC)=165.620 | | E(HARM)=367.061 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=5.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 370259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-241.156 E(kin)=6342.193 temperature=509.017 | | Etotal =-6583.349 grad(E)=36.104 E(BOND)=2186.770 E(ANGL)=1404.005 | | E(DIHE)=422.468 E(IMPR)=132.559 E(VDW )=896.969 E(ELEC)=-13091.038 | | E(HARM)=1433.246 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=28.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-194.782 E(kin)=6245.540 temperature=501.260 | | Etotal =-6440.322 grad(E)=37.284 E(BOND)=2227.514 E(ANGL)=1441.440 | | E(DIHE)=422.094 E(IMPR)=128.855 E(VDW )=870.693 E(ELEC)=-13041.789 | | E(HARM)=1483.010 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=24.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.515 E(kin)=62.395 temperature=5.008 | | Etotal =65.326 grad(E)=0.569 E(BOND)=49.483 E(ANGL)=58.355 | | E(DIHE)=4.758 E(IMPR)=3.002 E(VDW )=29.386 E(ELEC)=46.983 | | E(HARM)=22.691 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=3.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-432.271 E(kin)=6117.453 temperature=490.980 | | Etotal =-6549.724 grad(E)=36.929 E(BOND)=2190.741 E(ANGL)=1421.488 | | E(DIHE)=417.573 E(IMPR)=127.081 E(VDW )=873.291 E(ELEC)=-13071.084 | | E(HARM)=1463.831 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=23.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=736.696 E(kin)=245.617 temperature=19.713 | | Etotal =563.913 grad(E)=1.295 E(BOND)=117.535 E(ANGL)=90.127 | | E(DIHE)=5.781 E(IMPR)=4.486 E(VDW )=68.294 E(ELEC)=146.323 | | E(HARM)=318.279 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=5.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : 0.01221 -0.03058 0.01960 ang. mom. [amu A/ps] :-312344.83803-305019.90446 184354.58331 kin. ener. [Kcal/mol] : 0.36676 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: 4180 atoms have been selected out of 4180 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4180 atoms have been selected out of 4180 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4180 SELRPN: 0 atoms have been selected out of 4180 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : 0.00294 -0.00969 -0.04142 ang. mom. [amu A/ps] :-250556.35014 167753.93745 473261.86039 kin. ener. [Kcal/mol] : 0.45418 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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 8953 exclusions, 2702 interactions(1-4) and 6251 GB exclusions NBONDS: found 369735 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)=-795.964 E(kin)=6375.695 temperature=511.706 | | Etotal =-7171.658 grad(E)=35.686 E(BOND)=2186.770 E(ANGL)=1404.005 | | E(DIHE)=1267.404 E(IMPR)=132.559 E(VDW )=896.969 E(ELEC)=-13091.038 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=28.491 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 369797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 370008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 370439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 370744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-782.025 E(kin)=6312.032 temperature=506.596 | | Etotal =-7094.057 grad(E)=35.863 E(BOND)=2086.167 E(ANGL)=1545.351 | | E(DIHE)=1068.361 E(IMPR)=141.573 E(VDW )=798.521 E(ELEC)=-12769.175 | | E(HARM)=0.000 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=33.859 | | 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)=-800.613 E(kin)=6227.463 temperature=499.809 | | Etotal =-7028.076 grad(E)=36.082 E(BOND)=2132.985 E(ANGL)=1501.379 | | E(DIHE)=1145.741 E(IMPR)=141.715 E(VDW )=922.844 E(ELEC)=-12903.228 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.393 E(kin)=83.598 temperature=6.709 | | Etotal =90.254 grad(E)=0.444 E(BOND)=57.542 E(ANGL)=55.346 | | E(DIHE)=58.628 E(IMPR)=5.748 E(VDW )=70.045 E(ELEC)=101.883 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=3.864 | | 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 371256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 371787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 372437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 373187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 373789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-971.185 E(kin)=6171.121 temperature=495.287 | | Etotal =-7142.305 grad(E)=36.500 E(BOND)=2125.533 E(ANGL)=1598.032 | | E(DIHE)=1065.276 E(IMPR)=149.772 E(VDW )=529.268 E(ELEC)=-12658.737 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=42.369 | | 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)=-931.094 E(kin)=6252.125 temperature=501.788 | | Etotal =-7183.218 grad(E)=35.924 E(BOND)=2094.511 E(ANGL)=1541.190 | | E(DIHE)=1062.346 E(IMPR)=145.902 E(VDW )=646.155 E(ELEC)=-12720.198 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=41.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.862 E(kin)=66.261 temperature=5.318 | | Etotal =63.817 grad(E)=0.558 E(BOND)=56.493 E(ANGL)=39.348 | | E(DIHE)=5.347 E(IMPR)=5.095 E(VDW )=68.981 E(ELEC)=43.285 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=6.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-865.853 E(kin)=6239.794 temperature=500.799 | | Etotal =-7105.647 grad(E)=36.003 E(BOND)=2113.748 E(ANGL)=1521.284 | | E(DIHE)=1104.044 E(IMPR)=143.809 E(VDW )=784.500 E(ELEC)=-12811.713 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=34.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=81.072 E(kin)=76.430 temperature=6.134 | | Etotal =110.120 grad(E)=0.510 E(BOND)=60.177 E(ANGL)=51.980 | | E(DIHE)=58.921 E(IMPR)=5.821 E(VDW )=154.828 E(ELEC)=120.424 | | E(HARM)=0.000 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=9.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 374531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 375287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 377592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1130.603 E(kin)=6230.395 temperature=500.044 | | Etotal =-7360.998 grad(E)=36.101 E(BOND)=2033.380 E(ANGL)=1553.302 | | E(DIHE)=1043.485 E(IMPR)=141.258 E(VDW )=700.742 E(ELEC)=-12888.636 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=49.889 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1067.654 E(kin)=6251.447 temperature=501.734 | | Etotal =-7319.102 grad(E)=35.667 E(BOND)=2064.156 E(ANGL)=1537.786 | | E(DIHE)=1045.772 E(IMPR)=145.523 E(VDW )=643.544 E(ELEC)=-12810.913 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=50.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.937 E(kin)=55.617 temperature=4.464 | | Etotal =72.509 grad(E)=0.516 E(BOND)=49.020 E(ANGL)=39.079 | | E(DIHE)=7.568 E(IMPR)=6.446 E(VDW )=70.671 E(ELEC)=103.902 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=4.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-933.120 E(kin)=6243.678 temperature=501.110 | | Etotal =-7176.799 grad(E)=35.891 E(BOND)=2097.218 E(ANGL)=1526.785 | | E(DIHE)=1084.620 E(IMPR)=144.380 E(VDW )=737.515 E(ELEC)=-12811.447 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=39.378 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.856 E(kin)=70.397 temperature=5.650 | | Etotal =141.287 grad(E)=0.536 E(BOND)=61.333 E(ANGL)=48.691 | | E(DIHE)=55.571 E(IMPR)=6.090 E(VDW )=148.530 E(ELEC)=115.181 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=11.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 378611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 379486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1248.733 E(kin)=6231.918 temperature=500.166 | | Etotal =-7480.651 grad(E)=34.868 E(BOND)=2032.025 E(ANGL)=1514.332 | | E(DIHE)=1007.572 E(IMPR)=153.078 E(VDW )=758.175 E(ELEC)=-12994.190 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=42.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1186.381 E(kin)=6242.680 temperature=501.030 | | Etotal =-7429.060 grad(E)=35.435 E(BOND)=2061.730 E(ANGL)=1534.450 | | E(DIHE)=1025.871 E(IMPR)=148.912 E(VDW )=745.779 E(ELEC)=-12990.546 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=41.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.082 E(kin)=53.624 temperature=4.304 | | Etotal =67.880 grad(E)=0.466 E(BOND)=42.420 E(ANGL)=39.962 | | E(DIHE)=13.523 E(IMPR)=4.211 E(VDW )=21.773 E(ELEC)=37.337 | | E(HARM)=0.000 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=4.123 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-996.435 E(kin)=6243.429 temperature=501.090 | | Etotal =-7239.864 grad(E)=35.777 E(BOND)=2088.346 E(ANGL)=1528.701 | | E(DIHE)=1069.933 E(IMPR)=145.513 E(VDW )=739.581 E(ELEC)=-12856.222 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=39.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.389 E(kin)=66.602 temperature=5.345 | | Etotal =167.497 grad(E)=0.556 E(BOND)=59.222 E(ANGL)=46.780 | | E(DIHE)=54.854 E(IMPR)=6.009 E(VDW )=129.140 E(ELEC)=127.722 | | E(HARM)=0.000 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=9.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 383500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 384677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 385949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1369.688 E(kin)=6332.039 temperature=508.202 | | Etotal =-7701.727 grad(E)=34.224 E(BOND)=1957.234 E(ANGL)=1538.582 | | E(DIHE)=1041.806 E(IMPR)=146.910 E(VDW )=772.863 E(ELEC)=-13211.708 | | E(HARM)=0.000 E(CDIH)=8.707 E(NCS )=0.000 E(NOE )=43.880 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1253.901 E(kin)=6245.695 temperature=501.272 | | Etotal =-7499.596 grad(E)=35.329 E(BOND)=2037.478 E(ANGL)=1561.008 | | E(DIHE)=1021.688 E(IMPR)=158.150 E(VDW )=724.213 E(ELEC)=-13049.369 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=41.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.245 E(kin)=50.902 temperature=4.085 | | Etotal =85.513 grad(E)=0.467 E(BOND)=38.932 E(ANGL)=39.868 | | E(DIHE)=8.864 E(IMPR)=6.934 E(VDW )=41.436 E(ELEC)=103.161 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=6.258 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1047.929 E(kin)=6243.882 temperature=501.127 | | Etotal =-7291.811 grad(E)=35.687 E(BOND)=2078.172 E(ANGL)=1535.163 | | E(DIHE)=1060.284 E(IMPR)=148.040 E(VDW )=736.507 E(ELEC)=-12894.851 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=40.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=172.676 E(kin)=63.778 temperature=5.119 | | Etotal =186.280 grad(E)=0.568 E(BOND)=59.355 E(ANGL)=47.282 | | E(DIHE)=52.870 E(IMPR)=8.003 E(VDW )=117.145 E(ELEC)=145.422 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=9.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1530.782 E(kin)=6281.405 temperature=504.138 | | Etotal =-7812.187 grad(E)=34.776 E(BOND)=2055.864 E(ANGL)=1531.902 | | E(DIHE)=1013.634 E(IMPR)=146.037 E(VDW )=748.216 E(ELEC)=-13344.430 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=31.156 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1470.415 E(kin)=6250.521 temperature=501.660 | | Etotal =-7720.936 grad(E)=35.049 E(BOND)=2015.925 E(ANGL)=1576.737 | | E(DIHE)=1034.703 E(IMPR)=151.906 E(VDW )=782.535 E(ELEC)=-13323.373 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=35.107 | | 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 50 steps ----------------------- | E(kin)+E(total)=43.587 E(kin)=43.243 temperature=3.471 | | Etotal =54.136 grad(E)=0.416 E(BOND)=28.499 E(ANGL)=31.401 | | E(DIHE)=12.714 E(IMPR)=3.435 E(VDW )=41.912 E(ELEC)=54.145 | | E(HARM)=0.000 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=4.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1118.343 E(kin)=6244.988 temperature=501.215 | | Etotal =-7363.332 grad(E)=35.581 E(BOND)=2067.798 E(ANGL)=1542.092 | | E(DIHE)=1056.020 E(IMPR)=148.685 E(VDW )=744.179 E(ELEC)=-12966.271 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=39.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=223.506 E(kin)=60.889 temperature=4.887 | | Etotal =234.481 grad(E)=0.595 E(BOND)=60.078 E(ANGL)=47.617 | | E(DIHE)=49.469 E(IMPR)=7.577 E(VDW )=109.648 E(ELEC)=208.844 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=8.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1616.181 E(kin)=6185.278 temperature=496.423 | | Etotal =-7801.459 grad(E)=34.937 E(BOND)=2021.261 E(ANGL)=1546.740 | | E(DIHE)=967.479 E(IMPR)=156.129 E(VDW )=683.445 E(ELEC)=-13220.101 | | E(HARM)=0.000 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=40.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1607.780 E(kin)=6237.338 temperature=500.601 | | Etotal =-7845.117 grad(E)=34.943 E(BOND)=2003.759 E(ANGL)=1534.998 | | E(DIHE)=994.169 E(IMPR)=146.045 E(VDW )=749.366 E(ELEC)=-13318.017 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=40.003 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.947 E(kin)=46.155 temperature=3.704 | | Etotal =54.868 grad(E)=0.295 E(BOND)=32.037 E(ANGL)=36.269 | | E(DIHE)=19.179 E(IMPR)=8.086 E(VDW )=30.893 E(ELEC)=53.763 | | E(HARM)=0.000 E(CDIH)=2.353 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1188.263 E(kin)=6243.896 temperature=501.128 | | Etotal =-7432.158 grad(E)=35.490 E(BOND)=2058.649 E(ANGL)=1541.078 | | E(DIHE)=1047.184 E(IMPR)=148.308 E(VDW )=744.920 E(ELEC)=-13016.521 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=39.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=269.099 E(kin)=59.071 temperature=4.741 | | Etotal =275.644 grad(E)=0.605 E(BOND)=61.176 E(ANGL)=46.234 | | E(DIHE)=51.172 E(IMPR)=7.708 E(VDW )=102.200 E(ELEC)=230.104 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=8.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 401774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1655.451 E(kin)=6194.054 temperature=497.128 | | Etotal =-7849.504 grad(E)=35.292 E(BOND)=2055.443 E(ANGL)=1560.228 | | E(DIHE)=990.421 E(IMPR)=146.725 E(VDW )=688.941 E(ELEC)=-13338.534 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=43.057 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1630.892 E(kin)=6236.747 temperature=500.554 | | Etotal =-7867.639 grad(E)=34.889 E(BOND)=1993.232 E(ANGL)=1538.827 | | E(DIHE)=985.341 E(IMPR)=145.166 E(VDW )=648.585 E(ELEC)=-13223.928 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=39.788 | | 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)=33.207 E(kin)=44.575 temperature=3.578 | | Etotal =53.387 grad(E)=0.367 E(BOND)=33.285 E(ANGL)=30.354 | | E(DIHE)=11.746 E(IMPR)=8.096 E(VDW )=23.930 E(ELEC)=33.748 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=5.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1243.591 E(kin)=6243.002 temperature=501.056 | | Etotal =-7486.593 grad(E)=35.415 E(BOND)=2050.472 E(ANGL)=1540.797 | | E(DIHE)=1039.454 E(IMPR)=147.915 E(VDW )=732.878 E(ELEC)=-13042.447 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=39.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=291.426 E(kin)=57.508 temperature=4.616 | | Etotal =295.941 grad(E)=0.614 E(BOND)=62.300 E(ANGL)=44.566 | | E(DIHE)=52.219 E(IMPR)=7.827 E(VDW )=101.123 E(ELEC)=226.223 | | E(HARM)=0.000 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=8.122 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 407869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 409136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 412672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1771.117 E(kin)=6212.991 temperature=498.647 | | Etotal =-7984.108 grad(E)=34.947 E(BOND)=2004.196 E(ANGL)=1545.137 | | E(DIHE)=1002.965 E(IMPR)=160.465 E(VDW )=703.474 E(ELEC)=-13443.088 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=38.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1718.803 E(kin)=6244.307 temperature=501.161 | | Etotal =-7963.110 grad(E)=34.725 E(BOND)=1982.011 E(ANGL)=1520.989 | | E(DIHE)=996.328 E(IMPR)=146.072 E(VDW )=746.014 E(ELEC)=-13395.758 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=37.270 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.445 E(kin)=29.647 temperature=2.379 | | Etotal =41.171 grad(E)=0.325 E(BOND)=30.062 E(ANGL)=32.196 | | E(DIHE)=9.571 E(IMPR)=5.614 E(VDW )=30.631 E(ELEC)=29.542 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=6.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1296.393 E(kin)=6243.147 temperature=501.068 | | Etotal =-7539.540 grad(E)=35.338 E(BOND)=2042.865 E(ANGL)=1538.596 | | E(DIHE)=1034.662 E(IMPR)=147.710 E(VDW )=734.337 E(ELEC)=-13081.703 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=39.220 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=312.900 E(kin)=55.114 temperature=4.423 | | Etotal =316.961 grad(E)=0.627 E(BOND)=63.351 E(ANGL)=43.810 | | E(DIHE)=51.164 E(IMPR)=7.635 E(VDW )=95.974 E(ELEC)=240.658 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=7.945 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 413835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 414910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 418378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1920.661 E(kin)=6184.452 temperature=496.357 | | Etotal =-8105.113 grad(E)=34.870 E(BOND)=2007.539 E(ANGL)=1512.531 | | E(DIHE)=992.138 E(IMPR)=148.055 E(VDW )=739.696 E(ELEC)=-13556.450 | | E(HARM)=0.000 E(CDIH)=5.831 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1879.653 E(kin)=6248.439 temperature=501.492 | | Etotal =-8128.091 grad(E)=34.504 E(BOND)=1965.714 E(ANGL)=1521.204 | | E(DIHE)=997.492 E(IMPR)=154.916 E(VDW )=704.964 E(ELEC)=-13516.364 | | E(HARM)=0.000 E(CDIH)=4.793 E(NCS )=0.000 E(NOE )=39.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.320 E(kin)=35.571 temperature=2.855 | | Etotal =54.714 grad(E)=0.307 E(BOND)=30.734 E(ANGL)=44.361 | | E(DIHE)=9.752 E(IMPR)=5.061 E(VDW )=28.445 E(ELEC)=42.866 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=5.024 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1354.719 E(kin)=6243.676 temperature=501.110 | | Etotal =-7598.395 grad(E)=35.255 E(BOND)=2035.150 E(ANGL)=1536.857 | | E(DIHE)=1030.945 E(IMPR)=148.431 E(VDW )=731.400 E(ELEC)=-13125.169 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=39.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=345.037 E(kin)=53.505 temperature=4.294 | | Etotal =349.131 grad(E)=0.653 E(BOND)=65.132 E(ANGL)=44.175 | | E(DIHE)=49.898 E(IMPR)=7.726 E(VDW )=91.915 E(ELEC)=263.272 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=7.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 419658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 420725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 421505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 422254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1898.938 E(kin)=6227.028 temperature=499.774 | | Etotal =-8125.966 grad(E)=34.532 E(BOND)=1985.051 E(ANGL)=1518.352 | | E(DIHE)=992.588 E(IMPR)=139.398 E(VDW )=657.181 E(ELEC)=-13441.228 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=20.095 | | 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)=-1893.256 E(kin)=6227.247 temperature=499.792 | | Etotal =-8120.503 grad(E)=34.477 E(BOND)=1955.949 E(ANGL)=1506.636 | | E(DIHE)=995.682 E(IMPR)=146.674 E(VDW )=675.438 E(ELEC)=-13447.676 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=42.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.019 E(kin)=28.900 temperature=2.319 | | Etotal =27.731 grad(E)=0.206 E(BOND)=34.758 E(ANGL)=26.406 | | E(DIHE)=8.246 E(IMPR)=5.182 E(VDW )=20.817 E(ELEC)=32.304 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=9.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1403.677 E(kin)=6242.183 temperature=500.990 | | Etotal =-7645.859 grad(E)=35.184 E(BOND)=2027.950 E(ANGL)=1534.110 | | E(DIHE)=1027.739 E(IMPR)=148.271 E(VDW )=726.313 E(ELEC)=-13154.488 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=39.482 | | 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 550 steps ----------------------- | E(kin)+E(total)=363.606 E(kin)=51.969 temperature=4.171 | | Etotal =365.254 grad(E)=0.664 E(BOND)=66.968 E(ANGL)=43.737 | | E(DIHE)=48.707 E(IMPR)=7.547 E(VDW )=89.323 E(ELEC)=267.772 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=7.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 423996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 425047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 426151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1923.923 E(kin)=6194.621 temperature=497.173 | | Etotal =-8118.545 grad(E)=34.682 E(BOND)=1994.217 E(ANGL)=1447.076 | | E(DIHE)=1007.643 E(IMPR)=138.254 E(VDW )=543.218 E(ELEC)=-13297.142 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=42.540 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1933.409 E(kin)=6232.889 temperature=500.244 | | Etotal =-8166.298 grad(E)=34.430 E(BOND)=1947.242 E(ANGL)=1478.131 | | E(DIHE)=998.773 E(IMPR)=138.934 E(VDW )=565.986 E(ELEC)=-13337.003 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=37.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.915 E(kin)=27.256 temperature=2.188 | | Etotal =31.020 grad(E)=0.204 E(BOND)=32.418 E(ANGL)=31.299 | | E(DIHE)=3.647 E(IMPR)=10.363 E(VDW )=42.756 E(ELEC)=43.191 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=7.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1447.821 E(kin)=6241.408 temperature=500.928 | | Etotal =-7689.229 grad(E)=35.121 E(BOND)=2021.224 E(ANGL)=1529.445 | | E(DIHE)=1025.326 E(IMPR)=147.493 E(VDW )=712.952 E(ELEC)=-13169.698 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=39.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=377.710 E(kin)=50.440 temperature=4.048 | | Etotal =378.237 grad(E)=0.672 E(BOND)=68.529 E(ANGL)=45.547 | | E(DIHE)=47.328 E(IMPR)=8.236 E(VDW )=97.106 E(ELEC)=261.585 | | E(HARM)=0.000 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=7.933 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 428280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 432643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1982.692 E(kin)=6278.108 temperature=503.874 | | Etotal =-8260.801 grad(E)=34.514 E(BOND)=1998.898 E(ANGL)=1490.750 | | E(DIHE)=964.099 E(IMPR)=147.892 E(VDW )=551.788 E(ELEC)=-13454.994 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=35.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1901.845 E(kin)=6239.334 temperature=500.762 | | Etotal =-8141.179 grad(E)=34.472 E(BOND)=1958.804 E(ANGL)=1505.387 | | E(DIHE)=990.493 E(IMPR)=145.931 E(VDW )=561.331 E(ELEC)=-13347.632 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=39.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.538 E(kin)=50.021 temperature=4.015 | | Etotal =68.173 grad(E)=0.301 E(BOND)=25.946 E(ANGL)=35.321 | | E(DIHE)=13.317 E(IMPR)=5.144 E(VDW )=33.649 E(ELEC)=49.968 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=2.157 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1482.746 E(kin)=6241.249 temperature=500.915 | | Etotal =-7723.994 grad(E)=35.071 E(BOND)=2016.423 E(ANGL)=1527.594 | | E(DIHE)=1022.646 E(IMPR)=147.373 E(VDW )=701.289 E(ELEC)=-13183.385 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=39.330 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=382.685 E(kin)=50.411 temperature=4.046 | | Etotal =383.301 grad(E)=0.673 E(BOND)=68.289 E(ANGL)=45.299 | | E(DIHE)=46.555 E(IMPR)=8.051 E(VDW )=102.096 E(ELEC)=256.131 | | E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=7.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 433838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 435064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2089.892 E(kin)=6195.419 temperature=497.237 | | Etotal =-8285.310 grad(E)=33.879 E(BOND)=2010.127 E(ANGL)=1481.238 | | E(DIHE)=975.251 E(IMPR)=143.967 E(VDW )=728.009 E(ELEC)=-13674.439 | | E(HARM)=0.000 E(CDIH)=8.552 E(NCS )=0.000 E(NOE )=41.984 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2057.067 E(kin)=6239.420 temperature=500.769 | | Etotal =-8296.488 grad(E)=34.278 E(BOND)=1948.495 E(ANGL)=1490.944 | | E(DIHE)=978.496 E(IMPR)=144.969 E(VDW )=646.265 E(ELEC)=-13547.567 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=36.257 | | 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)=28.238 E(kin)=41.910 temperature=3.364 | | Etotal =42.748 grad(E)=0.252 E(BOND)=28.376 E(ANGL)=28.429 | | E(DIHE)=4.211 E(IMPR)=5.340 E(VDW )=59.834 E(ELEC)=69.302 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=2.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1523.769 E(kin)=6241.118 temperature=500.905 | | Etotal =-7764.887 grad(E)=35.015 E(BOND)=2011.571 E(ANGL)=1524.976 | | E(DIHE)=1019.493 E(IMPR)=147.201 E(VDW )=697.359 E(ELEC)=-13209.398 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=39.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=397.393 E(kin)=49.854 temperature=4.001 | | Etotal =397.862 grad(E)=0.684 E(BOND)=68.511 E(ANGL)=45.302 | | E(DIHE)=46.294 E(IMPR)=7.912 E(VDW )=100.676 E(ELEC)=264.683 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=7.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 438266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 440845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2050.751 E(kin)=6209.046 temperature=498.331 | | Etotal =-8259.796 grad(E)=34.009 E(BOND)=1969.394 E(ANGL)=1456.426 | | E(DIHE)=964.474 E(IMPR)=135.878 E(VDW )=605.450 E(ELEC)=-13433.551 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=35.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2051.189 E(kin)=6224.870 temperature=499.601 | | Etotal =-8276.058 grad(E)=34.242 E(BOND)=1949.372 E(ANGL)=1480.469 | | E(DIHE)=975.101 E(IMPR)=137.759 E(VDW )=691.982 E(ELEC)=-13550.775 | | E(HARM)=0.000 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=32.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.625 E(kin)=60.267 temperature=4.837 | | Etotal =66.330 grad(E)=0.453 E(BOND)=37.099 E(ANGL)=42.738 | | E(DIHE)=9.209 E(IMPR)=4.462 E(VDW )=46.212 E(ELEC)=82.673 | | E(HARM)=0.000 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=7.494 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1558.930 E(kin)=6240.035 temperature=500.818 | | Etotal =-7798.965 grad(E)=34.963 E(BOND)=2007.424 E(ANGL)=1522.009 | | E(DIHE)=1016.533 E(IMPR)=146.572 E(VDW )=697.000 E(ELEC)=-13232.156 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=38.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=405.933 E(kin)=50.777 temperature=4.075 | | Etotal =405.331 grad(E)=0.698 E(BOND)=68.654 E(ANGL)=46.481 | | E(DIHE)=46.136 E(IMPR)=8.081 E(VDW )=98.001 E(ELEC)=270.358 | | E(HARM)=0.000 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=7.610 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 442451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2039.715 E(kin)=6200.183 temperature=497.619 | | Etotal =-8239.897 grad(E)=34.082 E(BOND)=1944.077 E(ANGL)=1525.326 | | E(DIHE)=945.499 E(IMPR)=139.919 E(VDW )=535.153 E(ELEC)=-13377.672 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=42.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2023.905 E(kin)=6229.589 temperature=499.980 | | Etotal =-8253.494 grad(E)=34.192 E(BOND)=1932.463 E(ANGL)=1478.357 | | E(DIHE)=958.160 E(IMPR)=141.313 E(VDW )=601.044 E(ELEC)=-13405.351 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=34.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.418 E(kin)=52.333 temperature=4.200 | | Etotal =59.598 grad(E)=0.535 E(BOND)=38.197 E(ANGL)=40.601 | | E(DIHE)=11.400 E(IMPR)=7.113 E(VDW )=46.888 E(ELEC)=28.332 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=5.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1587.991 E(kin)=6239.382 temperature=500.766 | | Etotal =-7827.373 grad(E)=34.915 E(BOND)=2002.739 E(ANGL)=1519.281 | | E(DIHE)=1012.885 E(IMPR)=146.243 E(VDW )=691.003 E(ELEC)=-13242.981 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=38.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=408.903 E(kin)=50.939 temperature=4.088 | | Etotal =407.863 grad(E)=0.714 E(BOND)=69.564 E(ANGL)=47.330 | | E(DIHE)=46.939 E(IMPR)=8.125 E(VDW )=98.391 E(ELEC)=265.204 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=7.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 445813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2024.715 E(kin)=6218.693 temperature=499.105 | | Etotal =-8243.408 grad(E)=34.615 E(BOND)=1915.899 E(ANGL)=1467.940 | | E(DIHE)=979.804 E(IMPR)=130.904 E(VDW )=602.420 E(ELEC)=-13377.641 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=31.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2008.304 E(kin)=6229.803 temperature=499.997 | | Etotal =-8238.107 grad(E)=34.217 E(BOND)=1937.972 E(ANGL)=1492.945 | | E(DIHE)=958.305 E(IMPR)=134.884 E(VDW )=561.402 E(ELEC)=-13369.863 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=42.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.045 E(kin)=34.781 temperature=2.791 | | Etotal =38.798 grad(E)=0.347 E(BOND)=32.897 E(ANGL)=34.224 | | E(DIHE)=9.184 E(IMPR)=2.413 E(VDW )=16.738 E(ELEC)=28.188 | | E(HARM)=0.000 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=7.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1612.715 E(kin)=6238.818 temperature=500.720 | | Etotal =-7851.534 grad(E)=34.874 E(BOND)=1998.929 E(ANGL)=1517.732 | | E(DIHE)=1009.674 E(IMPR)=145.575 E(VDW )=683.379 E(ELEC)=-13250.445 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=38.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=408.857 E(kin)=50.183 temperature=4.028 | | Etotal =407.425 grad(E)=0.716 E(BOND)=69.645 E(ANGL)=47.070 | | E(DIHE)=47.366 E(IMPR)=8.343 E(VDW )=100.288 E(ELEC)=259.102 | | E(HARM)=0.000 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=7.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 449491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2123.700 E(kin)=6301.168 temperature=505.724 | | Etotal =-8424.868 grad(E)=34.304 E(BOND)=1899.725 E(ANGL)=1522.818 | | E(DIHE)=954.387 E(IMPR)=140.613 E(VDW )=661.876 E(ELEC)=-13632.235 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=21.971 | | 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)=-2074.268 E(kin)=6244.152 temperature=501.148 | | Etotal =-8318.420 grad(E)=34.101 E(BOND)=1930.161 E(ANGL)=1514.775 | | E(DIHE)=961.690 E(IMPR)=136.972 E(VDW )=572.458 E(ELEC)=-13470.168 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=30.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.681 E(kin)=36.561 temperature=2.934 | | Etotal =45.189 grad(E)=0.321 E(BOND)=34.063 E(ANGL)=24.941 | | E(DIHE)=10.879 E(IMPR)=5.911 E(VDW )=43.116 E(ELEC)=82.164 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=3.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1638.357 E(kin)=6239.115 temperature=500.744 | | Etotal =-7877.472 grad(E)=34.831 E(BOND)=1995.109 E(ANGL)=1517.567 | | E(DIHE)=1007.008 E(IMPR)=145.097 E(VDW )=677.217 E(ELEC)=-13262.652 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=38.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=411.194 E(kin)=49.540 temperature=3.976 | | Etotal =410.273 grad(E)=0.722 E(BOND)=69.954 E(ANGL)=46.125 | | E(DIHE)=47.395 E(IMPR)=8.460 E(VDW )=101.231 E(ELEC)=257.512 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=7.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2107.047 E(kin)=6205.107 temperature=498.015 | | Etotal =-8312.154 grad(E)=34.348 E(BOND)=1951.427 E(ANGL)=1476.641 | | E(DIHE)=971.977 E(IMPR)=129.240 E(VDW )=596.534 E(ELEC)=-13468.954 | | E(HARM)=0.000 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=29.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2141.757 E(kin)=6225.072 temperature=499.617 | | Etotal =-8366.829 grad(E)=34.086 E(BOND)=1927.369 E(ANGL)=1498.984 | | E(DIHE)=960.776 E(IMPR)=136.760 E(VDW )=639.821 E(ELEC)=-13569.606 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=34.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.616 E(kin)=42.740 temperature=3.430 | | Etotal =47.809 grad(E)=0.279 E(BOND)=36.266 E(ANGL)=15.006 | | E(DIHE)=8.218 E(IMPR)=4.443 E(VDW )=37.933 E(ELEC)=56.197 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=5.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1664.852 E(kin)=6238.376 temperature=500.685 | | Etotal =-7903.228 grad(E)=34.792 E(BOND)=1991.544 E(ANGL)=1516.589 | | E(DIHE)=1004.575 E(IMPR)=144.658 E(VDW )=675.249 E(ELEC)=-13278.807 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=38.016 | | 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 950 steps ----------------------- | E(kin)+E(total)=415.751 E(kin)=49.305 temperature=3.957 | | Etotal =414.156 grad(E)=0.725 E(BOND)=70.243 E(ANGL)=45.218 | | E(DIHE)=47.310 E(IMPR)=8.503 E(VDW )=99.267 E(ELEC)=260.166 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=7.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2214.111 E(kin)=6242.755 temperature=501.036 | | Etotal =-8456.866 grad(E)=33.724 E(BOND)=1901.150 E(ANGL)=1482.555 | | E(DIHE)=961.234 E(IMPR)=141.938 E(VDW )=542.877 E(ELEC)=-13539.682 | | E(HARM)=0.000 E(CDIH)=7.747 E(NCS )=0.000 E(NOE )=45.314 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2127.021 E(kin)=6243.220 temperature=501.074 | | Etotal =-8370.241 grad(E)=34.043 E(BOND)=1918.270 E(ANGL)=1500.712 | | E(DIHE)=973.326 E(IMPR)=131.504 E(VDW )=578.883 E(ELEC)=-13513.203 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=35.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.229 E(kin)=42.276 temperature=3.393 | | Etotal =70.189 grad(E)=0.203 E(BOND)=23.047 E(ANGL)=24.281 | | E(DIHE)=7.488 E(IMPR)=4.303 E(VDW )=15.456 E(ELEC)=53.189 | | E(HARM)=0.000 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=5.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1687.960 E(kin)=6238.618 temperature=500.704 | | Etotal =-7926.578 grad(E)=34.754 E(BOND)=1987.880 E(ANGL)=1515.795 | | E(DIHE)=1003.013 E(IMPR)=144.000 E(VDW )=670.430 E(ELEC)=-13290.527 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=37.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=417.719 E(kin)=48.989 temperature=3.932 | | Etotal =416.600 grad(E)=0.727 E(BOND)=70.491 E(ANGL)=44.541 | | E(DIHE)=46.642 E(IMPR)=8.823 E(VDW )=99.067 E(ELEC)=258.947 | | E(HARM)=0.000 E(CDIH)=2.671 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 | ------------------------------------------------------------------------------- NBONDS: found 458984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2208.871 E(kin)=6192.910 temperature=497.036 | | Etotal =-8401.781 grad(E)=34.111 E(BOND)=1938.059 E(ANGL)=1506.126 | | E(DIHE)=945.153 E(IMPR)=126.574 E(VDW )=535.358 E(ELEC)=-13503.289 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=46.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2199.975 E(kin)=6228.842 temperature=499.920 | | Etotal =-8428.817 grad(E)=33.978 E(BOND)=1910.936 E(ANGL)=1467.610 | | E(DIHE)=955.602 E(IMPR)=130.733 E(VDW )=549.510 E(ELEC)=-13488.886 | | E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=40.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.286 E(kin)=32.422 temperature=2.602 | | Etotal =35.227 grad(E)=0.161 E(BOND)=27.134 E(ANGL)=41.270 | | E(DIHE)=10.918 E(IMPR)=8.943 E(VDW )=10.012 E(ELEC)=30.573 | | E(HARM)=0.000 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=6.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1712.342 E(kin)=6238.152 temperature=500.667 | | Etotal =-7950.494 grad(E)=34.717 E(BOND)=1984.216 E(ANGL)=1513.501 | | E(DIHE)=1000.755 E(IMPR)=143.369 E(VDW )=664.672 E(ELEC)=-13299.973 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=38.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=422.006 E(kin)=48.374 temperature=3.882 | | Etotal =420.463 grad(E)=0.729 E(BOND)=70.964 E(ANGL)=45.561 | | E(DIHE)=46.685 E(IMPR)=9.269 E(VDW )=100.074 E(ELEC)=256.299 | | E(HARM)=0.000 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=7.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2188.689 E(kin)=6249.279 temperature=501.560 | | Etotal =-8437.968 grad(E)=33.881 E(BOND)=1909.222 E(ANGL)=1457.663 | | E(DIHE)=957.375 E(IMPR)=144.202 E(VDW )=579.442 E(ELEC)=-13528.430 | | E(HARM)=0.000 E(CDIH)=7.609 E(NCS )=0.000 E(NOE )=34.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2213.265 E(kin)=6228.068 temperature=499.857 | | Etotal =-8441.333 grad(E)=33.940 E(BOND)=1916.602 E(ANGL)=1462.070 | | E(DIHE)=953.442 E(IMPR)=127.636 E(VDW )=572.443 E(ELEC)=-13511.003 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=32.452 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.911 E(kin)=27.202 temperature=2.183 | | Etotal =35.991 grad(E)=0.175 E(BOND)=18.841 E(ANGL)=25.721 | | E(DIHE)=6.316 E(IMPR)=10.123 E(VDW )=19.036 E(ELEC)=36.219 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=5.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1735.111 E(kin)=6237.694 temperature=500.630 | | Etotal =-7972.805 grad(E)=34.682 E(BOND)=1981.143 E(ANGL)=1511.163 | | E(DIHE)=998.604 E(IMPR)=142.653 E(VDW )=660.480 E(ELEC)=-13309.565 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=37.760 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=425.334 E(kin)=47.662 temperature=3.825 | | Etotal =423.398 grad(E)=0.732 E(BOND)=70.862 E(ANGL)=46.112 | | E(DIHE)=46.684 E(IMPR)=9.870 E(VDW )=99.725 E(ELEC)=254.353 | | E(HARM)=0.000 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=7.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2238.980 E(kin)=6218.833 temperature=499.116 | | Etotal =-8457.813 grad(E)=33.976 E(BOND)=1943.820 E(ANGL)=1420.976 | | E(DIHE)=944.686 E(IMPR)=140.243 E(VDW )=534.114 E(ELEC)=-13492.763 | | E(HARM)=0.000 E(CDIH)=12.237 E(NCS )=0.000 E(NOE )=38.873 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2213.155 E(kin)=6235.439 temperature=500.449 | | Etotal =-8448.594 grad(E)=34.018 E(BOND)=1919.108 E(ANGL)=1455.759 | | E(DIHE)=943.984 E(IMPR)=146.361 E(VDW )=561.150 E(ELEC)=-13518.177 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=38.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.594 E(kin)=27.841 temperature=2.234 | | Etotal =30.400 grad(E)=0.153 E(BOND)=26.783 E(ANGL)=34.732 | | E(DIHE)=8.096 E(IMPR)=5.072 E(VDW )=33.789 E(ELEC)=26.445 | | E(HARM)=0.000 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=4.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1755.896 E(kin)=6237.596 temperature=500.622 | | Etotal =-7993.492 grad(E)=34.653 E(BOND)=1978.445 E(ANGL)=1508.754 | | E(DIHE)=996.230 E(IMPR)=142.815 E(VDW )=656.161 E(ELEC)=-13318.635 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=37.774 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=427.272 E(kin)=46.977 temperature=3.770 | | Etotal =425.354 grad(E)=0.729 E(BOND)=70.671 E(ANGL)=47.053 | | E(DIHE)=47.027 E(IMPR)=9.740 E(VDW )=99.863 E(ELEC)=252.434 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=7.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2205.585 E(kin)=6252.865 temperature=501.848 | | Etotal =-8458.450 grad(E)=33.893 E(BOND)=1952.033 E(ANGL)=1421.824 | | E(DIHE)=954.913 E(IMPR)=153.826 E(VDW )=597.362 E(ELEC)=-13585.243 | | E(HARM)=0.000 E(CDIH)=6.889 E(NCS )=0.000 E(NOE )=39.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2214.687 E(kin)=6226.493 temperature=499.731 | | Etotal =-8441.179 grad(E)=34.076 E(BOND)=1926.190 E(ANGL)=1455.653 | | E(DIHE)=957.076 E(IMPR)=142.974 E(VDW )=605.335 E(ELEC)=-13565.951 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=33.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.488 E(kin)=20.021 temperature=1.607 | | Etotal =19.713 grad(E)=0.130 E(BOND)=29.080 E(ANGL)=21.213 | | E(DIHE)=8.246 E(IMPR)=10.236 E(VDW )=29.615 E(ELEC)=28.991 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=5.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1775.012 E(kin)=6237.133 temperature=500.585 | | Etotal =-8012.145 grad(E)=34.629 E(BOND)=1976.268 E(ANGL)=1506.542 | | E(DIHE)=994.598 E(IMPR)=142.821 E(VDW )=654.044 E(ELEC)=-13328.940 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=37.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=428.209 E(kin)=46.223 temperature=3.710 | | Etotal =425.919 grad(E)=0.723 E(BOND)=70.218 E(ANGL)=47.466 | | E(DIHE)=46.727 E(IMPR)=9.761 E(VDW )=98.473 E(ELEC)=252.081 | | E(HARM)=0.000 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=7.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2248.054 E(kin)=6262.726 temperature=502.639 | | Etotal =-8510.780 grad(E)=33.769 E(BOND)=1941.368 E(ANGL)=1425.343 | | E(DIHE)=954.847 E(IMPR)=139.200 E(VDW )=506.167 E(ELEC)=-13517.403 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=36.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2222.165 E(kin)=6235.528 temperature=500.456 | | Etotal =-8457.693 grad(E)=34.029 E(BOND)=1915.728 E(ANGL)=1463.995 | | E(DIHE)=949.519 E(IMPR)=142.188 E(VDW )=540.265 E(ELEC)=-13513.554 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=39.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.570 E(kin)=39.640 temperature=3.181 | | Etotal =44.145 grad(E)=0.195 E(BOND)=30.851 E(ANGL)=27.165 | | E(DIHE)=7.360 E(IMPR)=6.531 E(VDW )=41.143 E(ELEC)=52.828 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=2.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1792.898 E(kin)=6237.069 temperature=500.580 | | Etotal =-8029.967 grad(E)=34.605 E(BOND)=1973.847 E(ANGL)=1504.840 | | E(DIHE)=992.795 E(IMPR)=142.796 E(VDW )=649.493 E(ELEC)=-13336.324 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=37.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=428.640 E(kin)=45.978 temperature=3.690 | | Etotal =426.440 grad(E)=0.720 E(BOND)=70.087 E(ANGL)=47.560 | | E(DIHE)=46.651 E(IMPR)=9.654 E(VDW )=99.367 E(ELEC)=249.847 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=7.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2241.927 E(kin)=6236.952 temperature=500.571 | | Etotal =-8478.879 grad(E)=34.320 E(BOND)=1961.083 E(ANGL)=1451.518 | | E(DIHE)=948.463 E(IMPR)=136.205 E(VDW )=566.865 E(ELEC)=-13585.086 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=37.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2208.482 E(kin)=6229.749 temperature=499.992 | | Etotal =-8438.231 grad(E)=34.135 E(BOND)=1926.460 E(ANGL)=1473.467 | | E(DIHE)=950.936 E(IMPR)=141.016 E(VDW )=586.797 E(ELEC)=-13555.473 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=34.165 | | 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)=33.205 E(kin)=42.221 temperature=3.389 | | Etotal =50.057 grad(E)=0.234 E(BOND)=28.399 E(ANGL)=21.704 | | E(DIHE)=5.713 E(IMPR)=5.953 E(VDW )=26.640 E(ELEC)=28.575 | | E(HARM)=0.000 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=4.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1808.882 E(kin)=6236.788 temperature=500.557 | | Etotal =-8045.670 grad(E)=34.587 E(BOND)=1972.024 E(ANGL)=1503.633 | | E(DIHE)=991.185 E(IMPR)=142.728 E(VDW )=647.081 E(ELEC)=-13344.753 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=37.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=427.897 E(kin)=45.861 temperature=3.681 | | Etotal =425.579 grad(E)=0.713 E(BOND)=69.550 E(ANGL)=47.217 | | E(DIHE)=46.461 E(IMPR)=9.544 E(VDW )=98.319 E(ELEC)=248.657 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=7.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2228.741 E(kin)=6238.149 temperature=500.667 | | Etotal =-8466.890 grad(E)=34.293 E(BOND)=1942.168 E(ANGL)=1457.949 | | E(DIHE)=954.397 E(IMPR)=140.561 E(VDW )=558.789 E(ELEC)=-13559.983 | | E(HARM)=0.000 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=37.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2233.306 E(kin)=6227.611 temperature=499.821 | | Etotal =-8460.917 grad(E)=34.134 E(BOND)=1924.484 E(ANGL)=1456.422 | | E(DIHE)=947.398 E(IMPR)=137.077 E(VDW )=546.423 E(ELEC)=-13515.586 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=38.449 | | 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)=15.320 E(kin)=33.873 temperature=2.719 | | Etotal =33.633 grad(E)=0.196 E(BOND)=33.884 E(ANGL)=28.412 | | E(DIHE)=3.500 E(IMPR)=3.918 E(VDW )=14.591 E(ELEC)=34.685 | | E(HARM)=0.000 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=2.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1824.602 E(kin)=6236.448 temperature=500.530 | | Etotal =-8061.049 grad(E)=34.570 E(BOND)=1970.263 E(ANGL)=1501.885 | | E(DIHE)=989.563 E(IMPR)=142.518 E(VDW )=643.353 E(ELEC)=-13351.080 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=37.572 | | 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 1350 steps ----------------------- | E(kin)+E(total)=427.490 E(kin)=45.507 temperature=3.652 | | Etotal =424.972 grad(E)=0.706 E(BOND)=69.146 E(ANGL)=47.500 | | E(DIHE)=46.342 E(IMPR)=9.456 E(VDW )=98.376 E(ELEC)=246.223 | | E(HARM)=0.000 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=7.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2314.340 E(kin)=6180.257 temperature=496.020 | | Etotal =-8494.597 grad(E)=34.365 E(BOND)=1948.385 E(ANGL)=1472.769 | | E(DIHE)=964.944 E(IMPR)=130.452 E(VDW )=565.673 E(ELEC)=-13616.337 | | E(HARM)=0.000 E(CDIH)=7.536 E(NCS )=0.000 E(NOE )=31.981 | | 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)=-2286.666 E(kin)=6239.098 temperature=500.743 | | Etotal =-8525.764 grad(E)=34.151 E(BOND)=1926.307 E(ANGL)=1463.357 | | E(DIHE)=956.712 E(IMPR)=140.003 E(VDW )=563.171 E(ELEC)=-13614.268 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=34.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.049 E(kin)=36.044 temperature=2.893 | | Etotal =42.558 grad(E)=0.248 E(BOND)=30.676 E(ANGL)=24.384 | | E(DIHE)=5.509 E(IMPR)=5.921 E(VDW )=10.345 E(ELEC)=25.488 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=2.812 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1841.104 E(kin)=6236.542 temperature=500.538 | | Etotal =-8077.646 grad(E)=34.555 E(BOND)=1968.693 E(ANGL)=1500.509 | | E(DIHE)=988.390 E(IMPR)=142.428 E(VDW )=640.489 E(ELEC)=-13360.480 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=37.457 | | 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 1400 steps ----------------------- | E(kin)+E(total)=428.495 E(kin)=45.205 temperature=3.628 | | Etotal =426.208 grad(E)=0.699 E(BOND)=68.634 E(ANGL)=47.414 | | E(DIHE)=45.925 E(IMPR)=9.365 E(VDW )=97.763 E(ELEC)=246.717 | | E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=7.008 | | 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 464622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2259.776 E(kin)=6178.302 temperature=495.863 | | Etotal =-8438.077 grad(E)=34.240 E(BOND)=1977.722 E(ANGL)=1456.891 | | E(DIHE)=944.157 E(IMPR)=137.951 E(VDW )=573.876 E(ELEC)=-13586.314 | | E(HARM)=0.000 E(CDIH)=6.909 E(NCS )=0.000 E(NOE )=50.731 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2277.252 E(kin)=6222.120 temperature=499.380 | | Etotal =-8499.372 grad(E)=34.134 E(BOND)=1933.648 E(ANGL)=1466.512 | | E(DIHE)=946.378 E(IMPR)=134.810 E(VDW )=563.743 E(ELEC)=-13581.856 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=33.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.218 E(kin)=31.471 temperature=2.526 | | Etotal =32.824 grad(E)=0.184 E(BOND)=30.469 E(ANGL)=28.204 | | E(DIHE)=9.613 E(IMPR)=8.008 E(VDW )=17.073 E(ELEC)=22.971 | | E(HARM)=0.000 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=6.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1856.143 E(kin)=6236.045 temperature=500.498 | | Etotal =-8092.188 grad(E)=34.541 E(BOND)=1967.485 E(ANGL)=1499.336 | | E(DIHE)=986.941 E(IMPR)=142.166 E(VDW )=637.843 E(ELEC)=-13368.114 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=37.334 | | 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 1450 steps ----------------------- | E(kin)+E(total)=428.508 E(kin)=44.879 temperature=3.602 | | Etotal =425.850 grad(E)=0.692 E(BOND)=67.979 E(ANGL)=47.291 | | E(DIHE)=45.807 E(IMPR)=9.424 E(VDW )=97.129 E(ELEC)=245.805 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=7.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2254.435 E(kin)=6167.784 temperature=495.019 | | Etotal =-8422.219 grad(E)=34.038 E(BOND)=1967.299 E(ANGL)=1461.883 | | E(DIHE)=962.814 E(IMPR)=129.498 E(VDW )=629.543 E(ELEC)=-13614.252 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=35.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2281.264 E(kin)=6229.186 temperature=499.947 | | Etotal =-8510.450 grad(E)=34.094 E(BOND)=1920.556 E(ANGL)=1467.720 | | E(DIHE)=951.133 E(IMPR)=129.410 E(VDW )=574.604 E(ELEC)=-13598.554 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=40.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.822 E(kin)=43.140 temperature=3.462 | | Etotal =48.232 grad(E)=0.242 E(BOND)=28.588 E(ANGL)=36.546 | | E(DIHE)=11.850 E(IMPR)=3.554 E(VDW )=29.231 E(ELEC)=34.912 | | E(HARM)=0.000 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=7.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1870.314 E(kin)=6235.816 temperature=500.479 | | Etotal =-8106.131 grad(E)=34.526 E(BOND)=1965.921 E(ANGL)=1498.282 | | E(DIHE)=985.748 E(IMPR)=141.741 E(VDW )=635.735 E(ELEC)=-13375.795 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=37.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=428.191 E(kin)=44.839 temperature=3.599 | | Etotal =425.462 grad(E)=0.686 E(BOND)=67.567 E(ANGL)=47.314 | | E(DIHE)=45.545 E(IMPR)=9.567 E(VDW )=96.317 E(ELEC)=245.271 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=7.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2177.529 E(kin)=6261.416 temperature=502.534 | | Etotal =-8438.945 grad(E)=34.209 E(BOND)=1952.561 E(ANGL)=1472.579 | | E(DIHE)=944.487 E(IMPR)=134.487 E(VDW )=487.652 E(ELEC)=-13468.793 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=31.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2197.837 E(kin)=6222.734 temperature=499.429 | | Etotal =-8420.572 grad(E)=34.287 E(BOND)=1927.715 E(ANGL)=1499.264 | | E(DIHE)=957.264 E(IMPR)=129.996 E(VDW )=550.946 E(ELEC)=-13526.868 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=37.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.880 E(kin)=41.772 temperature=3.353 | | Etotal =38.794 grad(E)=0.242 E(BOND)=32.339 E(ANGL)=30.684 | | E(DIHE)=4.270 E(IMPR)=5.072 E(VDW )=35.916 E(ELEC)=46.044 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=5.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1880.879 E(kin)=6235.394 temperature=500.445 | | Etotal =-8116.274 grad(E)=34.518 E(BOND)=1964.688 E(ANGL)=1498.314 | | E(DIHE)=984.829 E(IMPR)=141.362 E(VDW )=633.000 E(ELEC)=-13380.668 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=37.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=425.195 E(kin)=44.803 temperature=3.596 | | Etotal =422.272 grad(E)=0.678 E(BOND)=67.062 E(ANGL)=46.870 | | E(DIHE)=45.093 E(IMPR)=9.680 E(VDW )=96.144 E(ELEC)=242.895 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=7.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2094.825 E(kin)=6253.842 temperature=501.926 | | Etotal =-8348.667 grad(E)=34.507 E(BOND)=1997.304 E(ANGL)=1451.032 | | E(DIHE)=944.663 E(IMPR)=133.836 E(VDW )=487.908 E(ELEC)=-13394.550 | | E(HARM)=0.000 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=29.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2160.180 E(kin)=6219.586 temperature=499.177 | | Etotal =-8379.766 grad(E)=34.389 E(BOND)=1935.614 E(ANGL)=1457.878 | | E(DIHE)=948.405 E(IMPR)=133.747 E(VDW )=490.773 E(ELEC)=-13381.243 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=30.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.415 E(kin)=31.145 temperature=2.500 | | Etotal =51.968 grad(E)=0.178 E(BOND)=22.916 E(ANGL)=31.593 | | E(DIHE)=5.895 E(IMPR)=4.053 E(VDW )=24.961 E(ELEC)=53.935 | | E(HARM)=0.000 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=6.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1889.608 E(kin)=6234.900 temperature=500.406 | | Etotal =-8124.508 grad(E)=34.514 E(BOND)=1963.780 E(ANGL)=1497.050 | | E(DIHE)=983.691 E(IMPR)=141.124 E(VDW )=628.555 E(ELEC)=-13380.686 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=37.216 | | 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 1600 steps ----------------------- | E(kin)+E(total)=421.369 E(kin)=44.525 temperature=3.574 | | Etotal =418.243 grad(E)=0.668 E(BOND)=66.323 E(ANGL)=46.998 | | E(DIHE)=44.845 E(IMPR)=9.646 E(VDW )=97.912 E(ELEC)=239.260 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=7.107 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2062.532 E(kin)=6211.029 temperature=498.490 | | Etotal =-8273.561 grad(E)=34.394 E(BOND)=1963.200 E(ANGL)=1441.167 | | E(DIHE)=964.275 E(IMPR)=138.151 E(VDW )=483.682 E(ELEC)=-13312.335 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=42.454 | | 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)=-2120.338 E(kin)=6224.513 temperature=499.572 | | Etotal =-8344.851 grad(E)=34.488 E(BOND)=1943.024 E(ANGL)=1448.551 | | E(DIHE)=945.146 E(IMPR)=133.366 E(VDW )=476.030 E(ELEC)=-13332.692 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=37.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.983 E(kin)=37.335 temperature=2.996 | | Etotal =51.780 grad(E)=0.176 E(BOND)=26.305 E(ANGL)=23.711 | | E(DIHE)=7.168 E(IMPR)=4.353 E(VDW )=20.806 E(ELEC)=48.366 | | E(HARM)=0.000 E(CDIH)=2.281 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1896.599 E(kin)=6234.586 temperature=500.381 | | Etotal =-8131.185 grad(E)=34.513 E(BOND)=1963.151 E(ANGL)=1495.581 | | E(DIHE)=982.523 E(IMPR)=140.889 E(VDW )=623.933 E(ELEC)=-13379.232 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=37.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=416.858 E(kin)=44.360 temperature=3.560 | | Etotal =413.684 grad(E)=0.659 E(BOND)=65.567 E(ANGL)=47.202 | | E(DIHE)=44.669 E(IMPR)=9.621 E(VDW )=99.965 E(ELEC)=235.901 | | E(HARM)=0.000 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=7.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2050.087 E(kin)=6227.200 temperature=499.788 | | Etotal =-8277.287 grad(E)=34.851 E(BOND)=2053.312 E(ANGL)=1399.197 | | E(DIHE)=962.506 E(IMPR)=142.515 E(VDW )=489.254 E(ELEC)=-13356.936 | | E(HARM)=0.000 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=31.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2000.712 E(kin)=6229.856 temperature=500.001 | | Etotal =-8230.568 grad(E)=34.660 E(BOND)=1953.273 E(ANGL)=1473.171 | | E(DIHE)=960.228 E(IMPR)=142.020 E(VDW )=502.945 E(ELEC)=-13305.821 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=39.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.068 E(kin)=44.303 temperature=3.556 | | Etotal =49.229 grad(E)=0.190 E(BOND)=33.945 E(ANGL)=31.277 | | E(DIHE)=10.362 E(IMPR)=7.274 E(VDW )=15.496 E(ELEC)=43.168 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=6.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1899.661 E(kin)=6234.447 temperature=500.369 | | Etotal =-8134.108 grad(E)=34.518 E(BOND)=1962.860 E(ANGL)=1494.922 | | E(DIHE)=981.867 E(IMPR)=140.922 E(VDW )=620.375 E(ELEC)=-13377.073 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=37.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=411.091 E(kin)=44.366 temperature=3.561 | | Etotal =407.988 grad(E)=0.650 E(BOND)=64.879 E(ANGL)=46.964 | | E(DIHE)=44.204 E(IMPR)=9.562 E(VDW )=100.618 E(ELEC)=232.854 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=7.059 | | 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 462954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2003.385 E(kin)=6295.114 temperature=505.238 | | Etotal =-8298.499 grad(E)=34.262 E(BOND)=1947.725 E(ANGL)=1434.754 | | E(DIHE)=944.861 E(IMPR)=132.195 E(VDW )=537.908 E(ELEC)=-13336.791 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=37.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2082.345 E(kin)=6224.528 temperature=499.573 | | Etotal =-8306.873 grad(E)=34.548 E(BOND)=1941.556 E(ANGL)=1468.900 | | E(DIHE)=952.372 E(IMPR)=137.125 E(VDW )=459.769 E(ELEC)=-13306.466 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=35.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.434 E(kin)=43.454 temperature=3.488 | | Etotal =61.340 grad(E)=0.259 E(BOND)=40.358 E(ANGL)=30.097 | | E(DIHE)=8.407 E(IMPR)=4.713 E(VDW )=37.332 E(ELEC)=29.657 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=6.764 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1904.881 E(kin)=6234.163 temperature=500.347 | | Etotal =-8139.044 grad(E)=34.518 E(BOND)=1962.251 E(ANGL)=1494.178 | | E(DIHE)=981.024 E(IMPR)=140.813 E(VDW )=615.786 E(ELEC)=-13375.055 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=37.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=406.375 E(kin)=44.371 temperature=3.561 | | Etotal =403.280 grad(E)=0.643 E(BOND)=64.406 E(ANGL)=46.769 | | E(DIHE)=43.867 E(IMPR)=9.479 E(VDW )=102.910 E(ELEC)=229.859 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=7.058 | | 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 462501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2070.983 E(kin)=6204.983 temperature=498.005 | | Etotal =-8275.966 grad(E)=34.986 E(BOND)=1948.570 E(ANGL)=1498.266 | | E(DIHE)=954.804 E(IMPR)=145.790 E(VDW )=507.351 E(ELEC)=-13365.799 | | E(HARM)=0.000 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=32.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2062.747 E(kin)=6237.437 temperature=500.609 | | Etotal =-8300.184 grad(E)=34.602 E(BOND)=1944.591 E(ANGL)=1493.341 | | E(DIHE)=948.969 E(IMPR)=136.550 E(VDW )=503.172 E(ELEC)=-13364.725 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=32.742 | | 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)=39.312 E(kin)=41.345 temperature=3.318 | | Etotal =52.731 grad(E)=0.351 E(BOND)=34.322 E(ANGL)=30.122 | | E(DIHE)=8.421 E(IMPR)=4.550 E(VDW )=25.463 E(ELEC)=25.543 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=3.640 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-1909.266 E(kin)=6234.254 temperature=500.354 | | Etotal =-8143.520 grad(E)=34.521 E(BOND)=1961.761 E(ANGL)=1494.155 | | E(DIHE)=980.134 E(IMPR)=140.695 E(VDW )=612.658 E(ELEC)=-13374.768 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=37.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=401.583 E(kin)=44.293 temperature=3.555 | | Etotal =398.617 grad(E)=0.636 E(BOND)=63.829 E(ANGL)=46.387 | | E(DIHE)=43.596 E(IMPR)=9.404 E(VDW )=103.232 E(ELEC)=226.691 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=7.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2102.559 E(kin)=6160.308 temperature=494.419 | | Etotal =-8262.868 grad(E)=35.440 E(BOND)=1952.329 E(ANGL)=1531.313 | | E(DIHE)=940.826 E(IMPR)=142.053 E(VDW )=590.316 E(ELEC)=-13460.208 | | E(HARM)=0.000 E(CDIH)=3.474 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2112.443 E(kin)=6234.182 temperature=500.348 | | Etotal =-8346.625 grad(E)=34.508 E(BOND)=1937.025 E(ANGL)=1461.406 | | E(DIHE)=953.527 E(IMPR)=136.953 E(VDW )=501.820 E(ELEC)=-13377.180 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=35.929 | | 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)=11.654 E(kin)=34.734 temperature=2.788 | | Etotal =34.273 grad(E)=0.367 E(BOND)=30.279 E(ANGL)=33.461 | | E(DIHE)=7.226 E(IMPR)=4.773 E(VDW )=27.228 E(ELEC)=36.622 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=4.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1914.757 E(kin)=6234.252 temperature=500.354 | | Etotal =-8149.010 grad(E)=34.520 E(BOND)=1961.092 E(ANGL)=1493.270 | | E(DIHE)=979.415 E(IMPR)=140.594 E(VDW )=609.662 E(ELEC)=-13374.834 | | E(HARM)=0.000 E(CDIH)=4.700 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 1850 steps ----------------------- | E(kin)+E(total)=397.492 E(kin)=44.062 temperature=3.536 | | Etotal =394.610 grad(E)=0.631 E(BOND)=63.284 E(ANGL)=46.391 | | E(DIHE)=43.235 E(IMPR)=9.329 E(VDW )=103.498 E(ELEC)=223.688 | | E(HARM)=0.000 E(CDIH)=2.516 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 462667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2156.032 E(kin)=6249.257 temperature=501.558 | | Etotal =-8405.289 grad(E)=34.709 E(BOND)=1933.093 E(ANGL)=1488.015 | | E(DIHE)=945.578 E(IMPR)=140.651 E(VDW )=474.035 E(ELEC)=-13420.986 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=31.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2139.924 E(kin)=6237.917 temperature=500.648 | | Etotal =-8377.841 grad(E)=34.413 E(BOND)=1945.303 E(ANGL)=1481.519 | | E(DIHE)=952.011 E(IMPR)=137.248 E(VDW )=532.868 E(ELEC)=-13467.252 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=37.066 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.689 E(kin)=48.603 temperature=3.901 | | Etotal =55.637 grad(E)=0.511 E(BOND)=36.371 E(ANGL)=35.314 | | E(DIHE)=10.058 E(IMPR)=5.111 E(VDW )=38.131 E(ELEC)=45.491 | | E(HARM)=0.000 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=3.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1920.683 E(kin)=6234.349 temperature=500.362 | | Etotal =-8155.031 grad(E)=34.518 E(BOND)=1960.677 E(ANGL)=1492.961 | | E(DIHE)=978.694 E(IMPR)=140.506 E(VDW )=607.641 E(ELEC)=-13377.266 | | E(HARM)=0.000 E(CDIH)=4.665 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 1900 steps ----------------------- | E(kin)+E(total)=393.905 E(kin)=44.191 temperature=3.547 | | Etotal =391.207 grad(E)=0.628 E(BOND)=62.775 E(ANGL)=46.171 | | E(DIHE)=42.918 E(IMPR)=9.258 E(VDW )=103.050 E(ELEC)=221.343 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=6.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2055.526 E(kin)=6210.168 temperature=498.421 | | Etotal =-8265.694 grad(E)=34.927 E(BOND)=1982.237 E(ANGL)=1514.214 | | E(DIHE)=961.743 E(IMPR)=122.279 E(VDW )=582.441 E(ELEC)=-13466.251 | | E(HARM)=0.000 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=36.336 | | 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)=-2050.794 E(kin)=6217.438 temperature=499.004 | | Etotal =-8268.232 grad(E)=34.464 E(BOND)=1948.215 E(ANGL)=1481.804 | | E(DIHE)=955.340 E(IMPR)=134.786 E(VDW )=499.182 E(ELEC)=-13327.413 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=36.045 | | 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)=58.376 E(kin)=50.544 temperature=4.057 | | Etotal =63.544 grad(E)=0.423 E(BOND)=27.325 E(ANGL)=34.138 | | E(DIHE)=4.464 E(IMPR)=6.776 E(VDW )=49.654 E(ELEC)=72.124 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=6.469 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-1924.019 E(kin)=6233.915 temperature=500.327 | | Etotal =-8157.934 grad(E)=34.516 E(BOND)=1960.357 E(ANGL)=1492.675 | | E(DIHE)=978.095 E(IMPR)=140.359 E(VDW )=604.860 E(ELEC)=-13375.987 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=37.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=389.478 E(kin)=44.446 temperature=3.567 | | Etotal =386.707 grad(E)=0.624 E(BOND)=62.150 E(ANGL)=45.936 | | E(DIHE)=42.531 E(IMPR)=9.247 E(VDW )=103.461 E(ELEC)=218.934 | | E(HARM)=0.000 E(CDIH)=2.541 E(NCS )=0.000 E(NOE )=6.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2189.944 E(kin)=6264.225 temperature=502.759 | | Etotal =-8454.170 grad(E)=34.321 E(BOND)=1964.405 E(ANGL)=1435.266 | | E(DIHE)=933.273 E(IMPR)=122.615 E(VDW )=499.276 E(ELEC)=-13447.550 | | E(HARM)=0.000 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=37.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2119.357 E(kin)=6247.433 temperature=501.412 | | Etotal =-8366.790 grad(E)=34.404 E(BOND)=1940.759 E(ANGL)=1453.832 | | E(DIHE)=941.039 E(IMPR)=124.766 E(VDW )=509.196 E(ELEC)=-13384.885 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=43.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.068 E(kin)=45.310 temperature=3.637 | | Etotal =64.101 grad(E)=0.589 E(BOND)=32.720 E(ANGL)=37.774 | | E(DIHE)=8.652 E(IMPR)=4.191 E(VDW )=41.801 E(ELEC)=62.921 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=2.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1928.903 E(kin)=6234.253 temperature=500.354 | | Etotal =-8163.155 grad(E)=34.513 E(BOND)=1959.867 E(ANGL)=1491.703 | | E(DIHE)=977.168 E(IMPR)=139.969 E(VDW )=602.469 E(ELEC)=-13376.210 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=37.218 | | 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 2000 steps ----------------------- | E(kin)+E(total)=385.825 E(kin)=44.518 temperature=3.573 | | Etotal =383.366 grad(E)=0.623 E(BOND)=61.662 E(ANGL)=46.150 | | E(DIHE)=42.415 E(IMPR)=9.473 E(VDW )=103.457 E(ELEC)=216.413 | | E(HARM)=0.000 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=6.895 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4180 SELRPN: 0 atoms have been selected out of 4180 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 4180 SELRPN: 532 atoms have been selected out of 4180 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 4180 SELRPN: 532 atoms have been selected out of 4180 SELRPN: 532 atoms have been selected out of 4180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 62 atoms have been selected out of 4180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : 0.00221 -0.02156 0.03668 ang. mom. [amu A/ps] : -94008.72349 165262.23088 -77929.12654 kin. ener. [Kcal/mol] : 0.45347 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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 8953 exclusions, 2702 interactions(1-4) and 6251 GB exclusions NBONDS: found 462605 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)=-1524.461 E(kin)=6250.404 temperature=501.650 | | Etotal =-7774.866 grad(E)=33.933 E(BOND)=1937.448 E(ANGL)=1470.299 | | E(DIHE)=1555.455 E(IMPR)=171.662 E(VDW )=499.276 E(ELEC)=-13447.550 | | E(HARM)=0.000 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=37.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1468.842 E(kin)=6231.764 temperature=500.154 | | Etotal =-7700.607 grad(E)=34.392 E(BOND)=1976.376 E(ANGL)=1480.458 | | E(DIHE)=1503.669 E(IMPR)=156.881 E(VDW )=589.163 E(ELEC)=-13469.453 | | E(HARM)=0.000 E(CDIH)=12.004 E(NCS )=0.000 E(NOE )=50.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1512.756 E(kin)=6222.764 temperature=499.432 | | Etotal =-7735.520 grad(E)=34.946 E(BOND)=1945.715 E(ANGL)=1527.470 | | E(DIHE)=1500.734 E(IMPR)=163.637 E(VDW )=537.383 E(ELEC)=-13464.528 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=48.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.714 E(kin)=62.277 temperature=4.998 | | Etotal =71.724 grad(E)=0.697 E(BOND)=50.627 E(ANGL)=51.838 | | E(DIHE)=17.839 E(IMPR)=8.793 E(VDW )=39.161 E(ELEC)=21.550 | | E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=8.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1518.401 E(kin)=6359.570 temperature=510.412 | | Etotal =-7877.971 grad(E)=34.485 E(BOND)=1913.542 E(ANGL)=1437.993 | | E(DIHE)=1518.745 E(IMPR)=157.297 E(VDW )=506.881 E(ELEC)=-13438.679 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=21.744 | | 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)=-1474.574 E(kin)=6240.390 temperature=500.846 | | Etotal =-7714.963 grad(E)=34.931 E(BOND)=1951.850 E(ANGL)=1542.277 | | E(DIHE)=1493.572 E(IMPR)=164.560 E(VDW )=590.951 E(ELEC)=-13498.074 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=35.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.134 E(kin)=45.037 temperature=3.615 | | Etotal =49.806 grad(E)=0.320 E(BOND)=39.989 E(ANGL)=46.551 | | E(DIHE)=8.873 E(IMPR)=4.361 E(VDW )=37.959 E(ELEC)=39.543 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=5.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1493.665 E(kin)=6231.577 temperature=500.139 | | Etotal =-7725.242 grad(E)=34.939 E(BOND)=1948.783 E(ANGL)=1534.873 | | E(DIHE)=1497.153 E(IMPR)=164.099 E(VDW )=564.167 E(ELEC)=-13481.301 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=42.089 | | 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)=26.630 E(kin)=55.055 temperature=4.419 | | Etotal =62.595 grad(E)=0.543 E(BOND)=45.722 E(ANGL)=49.819 | | E(DIHE)=14.536 E(IMPR)=6.956 E(VDW )=46.954 E(ELEC)=35.991 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=9.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1508.919 E(kin)=6217.797 temperature=499.033 | | Etotal =-7726.717 grad(E)=34.932 E(BOND)=1953.032 E(ANGL)=1474.336 | | E(DIHE)=1504.577 E(IMPR)=162.413 E(VDW )=667.032 E(ELEC)=-13542.189 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=50.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1558.237 E(kin)=6225.859 temperature=499.680 | | Etotal =-7784.095 grad(E)=34.807 E(BOND)=1944.944 E(ANGL)=1512.220 | | E(DIHE)=1503.232 E(IMPR)=167.047 E(VDW )=580.183 E(ELEC)=-13533.651 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=37.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.670 E(kin)=47.481 temperature=3.811 | | Etotal =53.915 grad(E)=0.427 E(BOND)=39.428 E(ANGL)=35.419 | | E(DIHE)=8.381 E(IMPR)=8.228 E(VDW )=46.257 E(ELEC)=39.167 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=7.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1515.189 E(kin)=6229.671 temperature=499.986 | | Etotal =-7744.860 grad(E)=34.895 E(BOND)=1947.503 E(ANGL)=1527.322 | | E(DIHE)=1499.180 E(IMPR)=165.081 E(VDW )=569.506 E(ELEC)=-13498.751 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=40.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=39.265 E(kin)=52.720 temperature=4.231 | | Etotal =65.960 grad(E)=0.511 E(BOND)=43.763 E(ANGL)=46.763 | | E(DIHE)=13.133 E(IMPR)=7.534 E(VDW )=47.329 E(ELEC)=44.542 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=9.264 | | 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 462146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1381.274 E(kin)=6222.548 temperature=499.414 | | Etotal =-7603.822 grad(E)=35.184 E(BOND)=1891.914 E(ANGL)=1497.770 | | E(DIHE)=1495.218 E(IMPR)=159.452 E(VDW )=531.860 E(ELEC)=-13248.406 | | E(HARM)=0.000 E(CDIH)=16.431 E(NCS )=0.000 E(NOE )=51.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1458.021 E(kin)=6214.968 temperature=498.806 | | Etotal =-7672.988 grad(E)=34.959 E(BOND)=1949.427 E(ANGL)=1539.833 | | E(DIHE)=1499.457 E(IMPR)=168.057 E(VDW )=570.603 E(ELEC)=-13446.412 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=41.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.163 E(kin)=38.539 temperature=3.093 | | Etotal =61.445 grad(E)=0.283 E(BOND)=42.679 E(ANGL)=31.232 | | E(DIHE)=7.410 E(IMPR)=6.194 E(VDW )=51.298 E(ELEC)=97.118 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=4.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1500.897 E(kin)=6225.995 temperature=499.691 | | Etotal =-7726.892 grad(E)=34.911 E(BOND)=1947.984 E(ANGL)=1530.450 | | E(DIHE)=1499.249 E(IMPR)=165.825 E(VDW )=569.780 E(ELEC)=-13485.666 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=40.917 | | 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 200 steps ----------------------- | E(kin)+E(total)=47.739 E(kin)=49.964 temperature=4.010 | | Etotal =71.940 grad(E)=0.465 E(BOND)=43.502 E(ANGL)=43.742 | | E(DIHE)=11.963 E(IMPR)=7.336 E(VDW )=48.354 E(ELEC)=66.027 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=8.296 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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 4180 SELRPN: 532 atoms have been selected out of 4180 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 4180 SELRPN: 532 atoms have been selected out of 4180 SELRPN: 532 atoms have been selected out of 4180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 62 atoms have been selected out of 4180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : 0.01177 -0.02971 0.00239 ang. mom. [amu A/ps] : 193638.12438 99812.06989 23396.10068 kin. ener. [Kcal/mol] : 0.25652 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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)=-1548.103 E(kin)=5983.106 temperature=480.197 | | Etotal =-7531.208 grad(E)=34.793 E(BOND)=1863.269 E(ANGL)=1535.248 | | E(DIHE)=1495.218 E(IMPR)=223.233 E(VDW )=531.860 E(ELEC)=-13248.406 | | E(HARM)=0.000 E(CDIH)=16.431 E(NCS )=0.000 E(NOE )=51.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1950.540 E(kin)=5939.515 temperature=476.699 | | Etotal =-7890.055 grad(E)=34.380 E(BOND)=1859.855 E(ANGL)=1437.734 | | E(DIHE)=1468.272 E(IMPR)=184.978 E(VDW )=546.238 E(ELEC)=-13431.220 | | E(HARM)=0.000 E(CDIH)=7.190 E(NCS )=0.000 E(NOE )=36.898 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1775.740 E(kin)=5967.338 temperature=478.932 | | Etotal =-7743.078 grad(E)=34.345 E(BOND)=1893.018 E(ANGL)=1478.376 | | E(DIHE)=1494.144 E(IMPR)=196.181 E(VDW )=496.696 E(ELEC)=-13354.287 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=48.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.870 E(kin)=39.563 temperature=3.175 | | Etotal =101.208 grad(E)=0.232 E(BOND)=43.671 E(ANGL)=42.061 | | E(DIHE)=8.742 E(IMPR)=14.747 E(VDW )=16.335 E(ELEC)=68.421 | | E(HARM)=0.000 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=7.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2019.328 E(kin)=6061.727 temperature=486.507 | | Etotal =-8081.054 grad(E)=33.385 E(BOND)=1798.579 E(ANGL)=1356.417 | | E(DIHE)=1502.924 E(IMPR)=170.907 E(VDW )=608.891 E(ELEC)=-13565.442 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=41.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1989.648 E(kin)=5929.688 temperature=475.910 | | Etotal =-7919.336 grad(E)=33.968 E(BOND)=1866.820 E(ANGL)=1454.352 | | E(DIHE)=1491.444 E(IMPR)=175.587 E(VDW )=585.193 E(ELEC)=-13534.010 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=36.507 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.067 E(kin)=54.841 temperature=4.401 | | Etotal =56.565 grad(E)=0.362 E(BOND)=50.869 E(ANGL)=31.466 | | E(DIHE)=9.626 E(IMPR)=9.316 E(VDW )=20.905 E(ELEC)=41.295 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=3.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1882.694 E(kin)=5948.513 temperature=477.421 | | Etotal =-7831.207 grad(E)=34.157 E(BOND)=1879.919 E(ANGL)=1466.364 | | E(DIHE)=1492.794 E(IMPR)=185.884 E(VDW )=540.945 E(ELEC)=-13444.148 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=42.258 | | 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)=131.512 E(kin)=51.388 temperature=4.124 | | Etotal =120.366 grad(E)=0.358 E(BOND)=49.183 E(ANGL)=39.038 | | E(DIHE)=9.293 E(IMPR)=16.068 E(VDW )=48.061 E(ELEC)=106.153 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=8.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2099.401 E(kin)=5972.831 temperature=479.372 | | Etotal =-8072.232 grad(E)=33.438 E(BOND)=1846.355 E(ANGL)=1457.364 | | E(DIHE)=1483.872 E(IMPR)=181.240 E(VDW )=507.663 E(ELEC)=-13601.110 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=50.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2040.742 E(kin)=5925.343 temperature=475.561 | | Etotal =-7966.085 grad(E)=33.874 E(BOND)=1860.869 E(ANGL)=1447.516 | | E(DIHE)=1494.952 E(IMPR)=171.037 E(VDW )=542.142 E(ELEC)=-13526.607 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=40.327 | | 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)=19.572 E(kin)=46.579 temperature=3.738 | | Etotal =51.718 grad(E)=0.240 E(BOND)=51.157 E(ANGL)=35.261 | | E(DIHE)=12.151 E(IMPR)=4.434 E(VDW )=21.686 E(ELEC)=52.281 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=5.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1935.376 E(kin)=5940.790 temperature=476.801 | | Etotal =-7876.166 grad(E)=34.062 E(BOND)=1873.569 E(ANGL)=1460.081 | | E(DIHE)=1493.513 E(IMPR)=180.935 E(VDW )=541.344 E(ELEC)=-13471.634 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=41.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.183 E(kin)=51.019 temperature=4.095 | | Etotal =120.801 grad(E)=0.350 E(BOND)=50.652 E(ANGL)=38.851 | | E(DIHE)=10.384 E(IMPR)=15.088 E(VDW )=41.195 E(ELEC)=99.671 | | E(HARM)=0.000 E(CDIH)=2.495 E(NCS )=0.000 E(NOE )=7.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2079.171 E(kin)=5953.824 temperature=477.847 | | Etotal =-8032.994 grad(E)=33.561 E(BOND)=1852.107 E(ANGL)=1461.595 | | E(DIHE)=1505.755 E(IMPR)=183.505 E(VDW )=545.313 E(ELEC)=-13626.182 | | E(HARM)=0.000 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=39.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2095.814 E(kin)=5915.553 temperature=474.775 | | Etotal =-8011.367 grad(E)=33.826 E(BOND)=1847.174 E(ANGL)=1445.110 | | E(DIHE)=1493.216 E(IMPR)=186.835 E(VDW )=528.712 E(ELEC)=-13560.356 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=43.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.140 E(kin)=41.949 temperature=3.367 | | Etotal =47.572 grad(E)=0.371 E(BOND)=37.243 E(ANGL)=30.805 | | E(DIHE)=15.207 E(IMPR)=10.963 E(VDW )=29.025 E(ELEC)=47.255 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=3.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1975.486 E(kin)=5934.481 temperature=476.294 | | Etotal =-7909.966 grad(E)=34.003 E(BOND)=1866.970 E(ANGL)=1456.339 | | E(DIHE)=1493.439 E(IMPR)=182.410 E(VDW )=538.186 E(ELEC)=-13493.815 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=42.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.711 E(kin)=50.116 temperature=4.022 | | Etotal =122.221 grad(E)=0.369 E(BOND)=49.006 E(ANGL)=37.567 | | E(DIHE)=11.777 E(IMPR)=14.398 E(VDW )=38.901 E(ELEC)=97.391 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=6.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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 4180 SELRPN: 532 atoms have been selected out of 4180 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 4180 SELRPN: 532 atoms have been selected out of 4180 SELRPN: 532 atoms have been selected out of 4180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 62 atoms have been selected out of 4180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : -0.02188 -0.00347 0.06877 ang. mom. [amu A/ps] :-137005.90835 -90601.71082 41246.12278 kin. ener. [Kcal/mol] : 1.30392 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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)=-2390.451 E(kin)=5560.664 temperature=446.292 | | Etotal =-7951.115 grad(E)=33.252 E(BOND)=1825.391 E(ANGL)=1496.789 | | E(DIHE)=1505.755 E(IMPR)=256.907 E(VDW )=545.313 E(ELEC)=-13626.182 | | E(HARM)=0.000 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=39.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2704.417 E(kin)=5563.284 temperature=446.503 | | Etotal =-8267.701 grad(E)=33.031 E(BOND)=1791.062 E(ANGL)=1377.421 | | E(DIHE)=1489.526 E(IMPR)=190.854 E(VDW )=556.648 E(ELEC)=-13730.950 | | E(HARM)=0.000 E(CDIH)=7.002 E(NCS )=0.000 E(NOE )=50.736 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2593.411 E(kin)=5645.894 temperature=453.133 | | Etotal =-8239.305 grad(E)=32.606 E(BOND)=1768.368 E(ANGL)=1391.744 | | E(DIHE)=1500.006 E(IMPR)=213.948 E(VDW )=549.477 E(ELEC)=-13716.110 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=48.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.201 E(kin)=43.937 temperature=3.526 | | Etotal =94.674 grad(E)=0.280 E(BOND)=37.584 E(ANGL)=35.675 | | E(DIHE)=10.039 E(IMPR)=13.794 E(VDW )=11.455 E(ELEC)=45.750 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=6.688 | | 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 461904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2698.800 E(kin)=5625.115 temperature=451.465 | | Etotal =-8323.914 grad(E)=32.260 E(BOND)=1771.619 E(ANGL)=1323.033 | | E(DIHE)=1499.172 E(IMPR)=191.318 E(VDW )=501.036 E(ELEC)=-13657.571 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=42.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2667.925 E(kin)=5606.285 temperature=449.954 | | Etotal =-8274.211 grad(E)=32.502 E(BOND)=1763.167 E(ANGL)=1372.154 | | E(DIHE)=1491.734 E(IMPR)=189.555 E(VDW )=546.088 E(ELEC)=-13681.170 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=39.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.330 E(kin)=47.145 temperature=3.784 | | Etotal =52.647 grad(E)=0.302 E(BOND)=39.505 E(ANGL)=28.047 | | E(DIHE)=8.437 E(IMPR)=7.090 E(VDW )=24.489 E(ELEC)=39.476 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=6.159 | | 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)=-2630.668 E(kin)=5626.090 temperature=451.543 | | Etotal =-8256.758 grad(E)=32.554 E(BOND)=1765.767 E(ANGL)=1381.949 | | E(DIHE)=1495.870 E(IMPR)=201.752 E(VDW )=547.783 E(ELEC)=-13698.640 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=43.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=87.144 E(kin)=49.687 temperature=3.988 | | Etotal =78.562 grad(E)=0.296 E(BOND)=38.644 E(ANGL)=33.550 | | E(DIHE)=10.153 E(IMPR)=16.402 E(VDW )=19.192 E(ELEC)=46.162 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=7.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2817.748 E(kin)=5599.103 temperature=449.377 | | Etotal =-8416.851 grad(E)=31.941 E(BOND)=1753.074 E(ANGL)=1353.426 | | E(DIHE)=1511.009 E(IMPR)=191.009 E(VDW )=561.227 E(ELEC)=-13824.802 | | E(HARM)=0.000 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=36.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2686.331 E(kin)=5620.429 temperature=451.089 | | Etotal =-8306.759 grad(E)=32.478 E(BOND)=1759.402 E(ANGL)=1366.261 | | E(DIHE)=1503.273 E(IMPR)=193.718 E(VDW )=571.114 E(ELEC)=-13748.326 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=43.642 | | 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)=58.105 E(kin)=53.190 temperature=4.269 | | Etotal =85.774 grad(E)=0.293 E(BOND)=26.430 E(ANGL)=31.322 | | E(DIHE)=8.222 E(IMPR)=6.488 E(VDW )=40.070 E(ELEC)=106.031 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=6.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2649.222 E(kin)=5624.203 temperature=451.392 | | Etotal =-8273.425 grad(E)=32.528 E(BOND)=1763.645 E(ANGL)=1376.720 | | E(DIHE)=1498.338 E(IMPR)=199.074 E(VDW )=555.560 E(ELEC)=-13715.202 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=43.731 | | 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 150 steps ----------------------- | E(kin)+E(total)=82.925 E(kin)=50.951 temperature=4.089 | | Etotal =84.396 grad(E)=0.297 E(BOND)=35.177 E(ANGL)=33.647 | | E(DIHE)=10.170 E(IMPR)=14.413 E(VDW )=30.028 E(ELEC)=75.609 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=7.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2836.339 E(kin)=5663.068 temperature=454.511 | | Etotal =-8499.407 grad(E)=32.095 E(BOND)=1784.282 E(ANGL)=1274.900 | | E(DIHE)=1490.102 E(IMPR)=195.398 E(VDW )=624.420 E(ELEC)=-13919.387 | | E(HARM)=0.000 E(CDIH)=1.264 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)=-2769.874 E(kin)=5610.999 temperature=450.332 | | Etotal =-8380.873 grad(E)=32.394 E(BOND)=1753.272 E(ANGL)=1343.864 | | E(DIHE)=1501.490 E(IMPR)=199.467 E(VDW )=623.271 E(ELEC)=-13848.754 | | E(HARM)=0.000 E(CDIH)=3.985 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.586 E(kin)=42.774 temperature=3.433 | | Etotal =56.180 grad(E)=0.323 E(BOND)=31.389 E(ANGL)=28.693 | | E(DIHE)=8.368 E(IMPR)=8.218 E(VDW )=22.627 E(ELEC)=44.105 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=2.290 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2679.385 E(kin)=5620.902 temperature=451.127 | | Etotal =-8300.287 grad(E)=32.495 E(BOND)=1761.052 E(ANGL)=1368.506 | | E(DIHE)=1499.126 E(IMPR)=199.172 E(VDW )=572.488 E(ELEC)=-13748.590 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=43.431 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=90.382 E(kin)=49.367 temperature=3.962 | | Etotal =91.081 grad(E)=0.309 E(BOND)=34.562 E(ANGL)=35.459 | | E(DIHE)=9.846 E(IMPR)=13.142 E(VDW )=40.791 E(ELEC)=90.101 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=6.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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 4180 SELRPN: 532 atoms have been selected out of 4180 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 4180 SELRPN: 532 atoms have been selected out of 4180 SELRPN: 532 atoms have been selected out of 4180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 62 atoms have been selected out of 4180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : -0.03318 0.00250 -0.00192 ang. mom. [amu A/ps] : 9839.39622 115452.43374 -94941.45284 kin. ener. [Kcal/mol] : 0.27751 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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)=-3174.318 E(kin)=5239.712 temperature=420.533 | | Etotal =-8414.030 grad(E)=31.830 E(BOND)=1759.374 E(ANGL)=1307.025 | | E(DIHE)=1490.102 E(IMPR)=273.558 E(VDW )=624.420 E(ELEC)=-13919.387 | | E(HARM)=0.000 E(CDIH)=1.264 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 463885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3275.480 E(kin)=5327.652 temperature=427.591 | | Etotal =-8603.132 grad(E)=31.917 E(BOND)=1779.326 E(ANGL)=1274.320 | | E(DIHE)=1490.576 E(IMPR)=216.781 E(VDW )=660.432 E(ELEC)=-14072.446 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=46.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3252.006 E(kin)=5310.144 temperature=426.186 | | Etotal =-8562.150 grad(E)=31.799 E(BOND)=1733.915 E(ANGL)=1322.419 | | E(DIHE)=1493.730 E(IMPR)=227.186 E(VDW )=616.602 E(ELEC)=-13999.121 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=39.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.224 E(kin)=38.316 temperature=3.075 | | Etotal =68.586 grad(E)=0.174 E(BOND)=39.722 E(ANGL)=23.239 | | E(DIHE)=6.614 E(IMPR)=13.738 E(VDW )=38.535 E(ELEC)=78.392 | | E(HARM)=0.000 E(CDIH)=2.092 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 | ------------------------------------------------------------------------------- NBONDS: found 463882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3471.008 E(kin)=5374.468 temperature=431.349 | | Etotal =-8845.476 grad(E)=31.146 E(BOND)=1717.326 E(ANGL)=1268.698 | | E(DIHE)=1476.251 E(IMPR)=198.730 E(VDW )=665.490 E(ELEC)=-14224.594 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=50.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3377.959 E(kin)=5320.074 temperature=426.983 | | Etotal =-8698.033 grad(E)=31.582 E(BOND)=1726.862 E(ANGL)=1312.782 | | E(DIHE)=1481.889 E(IMPR)=207.320 E(VDW )=654.901 E(ELEC)=-14130.066 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=44.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.356 E(kin)=30.090 temperature=2.415 | | Etotal =57.719 grad(E)=0.271 E(BOND)=38.510 E(ANGL)=31.667 | | E(DIHE)=8.147 E(IMPR)=9.243 E(VDW )=14.254 E(ELEC)=53.429 | | E(HARM)=0.000 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=6.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3314.983 E(kin)=5315.109 temperature=426.584 | | Etotal =-8630.092 grad(E)=31.691 E(BOND)=1730.389 E(ANGL)=1317.601 | | E(DIHE)=1487.810 E(IMPR)=217.253 E(VDW )=635.752 E(ELEC)=-14064.594 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=42.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=85.993 E(kin)=34.805 temperature=2.793 | | Etotal =92.918 grad(E)=0.252 E(BOND)=39.280 E(ANGL)=28.190 | | E(DIHE)=9.493 E(IMPR)=15.354 E(VDW )=34.796 E(ELEC)=93.737 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=6.159 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3577.464 E(kin)=5321.159 temperature=427.070 | | Etotal =-8898.624 grad(E)=31.121 E(BOND)=1678.585 E(ANGL)=1292.688 | | E(DIHE)=1482.977 E(IMPR)=210.764 E(VDW )=633.592 E(ELEC)=-14245.633 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=45.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3569.373 E(kin)=5306.730 temperature=425.912 | | Etotal =-8876.102 grad(E)=31.328 E(BOND)=1706.615 E(ANGL)=1290.691 | | E(DIHE)=1484.937 E(IMPR)=208.383 E(VDW )=656.862 E(ELEC)=-14267.401 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=39.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.623 E(kin)=39.493 temperature=3.170 | | Etotal =34.058 grad(E)=0.292 E(BOND)=47.504 E(ANGL)=32.670 | | E(DIHE)=7.270 E(IMPR)=8.011 E(VDW )=17.855 E(ELEC)=34.832 | | E(HARM)=0.000 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=4.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3399.779 E(kin)=5312.316 temperature=426.360 | | Etotal =-8712.095 grad(E)=31.570 E(BOND)=1722.464 E(ANGL)=1308.631 | | E(DIHE)=1486.852 E(IMPR)=214.296 E(VDW )=642.788 E(ELEC)=-14132.196 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=41.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.875 E(kin)=36.648 temperature=2.941 | | Etotal =139.970 grad(E)=0.316 E(BOND)=43.662 E(ANGL)=32.349 | | E(DIHE)=8.918 E(IMPR)=14.001 E(VDW )=31.819 E(ELEC)=124.106 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=5.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3605.357 E(kin)=5334.410 temperature=428.134 | | Etotal =-8939.768 grad(E)=31.138 E(BOND)=1658.380 E(ANGL)=1303.050 | | E(DIHE)=1480.757 E(IMPR)=207.074 E(VDW )=636.701 E(ELEC)=-14269.058 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=39.112 | | 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)=-3580.218 E(kin)=5299.333 temperature=425.318 | | Etotal =-8879.551 grad(E)=31.370 E(BOND)=1708.152 E(ANGL)=1290.933 | | E(DIHE)=1487.066 E(IMPR)=202.851 E(VDW )=657.393 E(ELEC)=-14275.067 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=45.698 | | 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)=17.041 E(kin)=38.046 temperature=3.054 | | Etotal =40.111 grad(E)=0.263 E(BOND)=48.076 E(ANGL)=25.308 | | E(DIHE)=5.331 E(IMPR)=7.545 E(VDW )=27.500 E(ELEC)=38.651 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=6.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3444.889 E(kin)=5309.070 temperature=426.100 | | Etotal =-8753.959 grad(E)=31.520 E(BOND)=1718.886 E(ANGL)=1304.206 | | E(DIHE)=1486.906 E(IMPR)=211.435 E(VDW )=646.440 E(ELEC)=-14167.914 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=42.449 | | 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 200 steps ----------------------- | E(kin)+E(total)=144.399 E(kin)=37.427 temperature=3.004 | | Etotal =142.666 grad(E)=0.316 E(BOND)=45.233 E(ANGL)=31.681 | | E(DIHE)=8.171 E(IMPR)=13.632 E(VDW )=31.439 E(ELEC)=125.509 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=6.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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 4180 SELRPN: 532 atoms have been selected out of 4180 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 4180 SELRPN: 532 atoms have been selected out of 4180 SELRPN: 532 atoms have been selected out of 4180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 62 atoms have been selected out of 4180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : 0.02126 0.05077 0.06175 ang. mom. [amu A/ps] : 84715.37363 -56517.41351 128675.57123 kin. ener. [Kcal/mol] : 1.70905 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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)=-3764.144 E(kin)=5080.713 temperature=407.772 | | Etotal =-8844.857 grad(E)=30.982 E(BOND)=1637.581 E(ANGL)=1335.930 | | E(DIHE)=1480.757 E(IMPR)=289.903 E(VDW )=636.701 E(ELEC)=-14269.058 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=39.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4138.390 E(kin)=5001.439 temperature=401.410 | | Etotal =-9139.829 grad(E)=30.903 E(BOND)=1607.834 E(ANGL)=1247.856 | | E(DIHE)=1489.836 E(IMPR)=212.167 E(VDW )=642.545 E(ELEC)=-14389.229 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=48.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4019.146 E(kin)=5029.204 temperature=403.638 | | Etotal =-9048.350 grad(E)=30.933 E(BOND)=1663.234 E(ANGL)=1260.575 | | E(DIHE)=1485.691 E(IMPR)=228.024 E(VDW )=690.576 E(ELEC)=-14422.654 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=42.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.205 E(kin)=58.425 temperature=4.689 | | Etotal =90.440 grad(E)=0.556 E(BOND)=47.120 E(ANGL)=40.176 | | E(DIHE)=6.823 E(IMPR)=18.871 E(VDW )=39.148 E(ELEC)=57.824 | | E(HARM)=0.000 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=4.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4180.954 E(kin)=4944.162 temperature=396.813 | | Etotal =-9125.116 grad(E)=31.114 E(BOND)=1599.171 E(ANGL)=1246.693 | | E(DIHE)=1502.546 E(IMPR)=236.096 E(VDW )=675.906 E(ELEC)=-14423.261 | | E(HARM)=0.000 E(CDIH)=0.664 E(NCS )=0.000 E(NOE )=37.069 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4183.678 E(kin)=4989.026 temperature=400.413 | | Etotal =-9172.704 grad(E)=30.643 E(BOND)=1636.562 E(ANGL)=1226.449 | | E(DIHE)=1493.273 E(IMPR)=218.464 E(VDW )=661.462 E(ELEC)=-14456.057 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=43.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.136 E(kin)=39.276 temperature=3.152 | | Etotal =40.507 grad(E)=0.393 E(BOND)=34.892 E(ANGL)=29.749 | | E(DIHE)=4.595 E(IMPR)=7.378 E(VDW )=19.222 E(ELEC)=35.838 | | E(HARM)=0.000 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=3.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4101.412 E(kin)=5009.115 temperature=402.026 | | Etotal =-9110.527 grad(E)=30.788 E(BOND)=1649.898 E(ANGL)=1243.512 | | E(DIHE)=1489.482 E(IMPR)=223.244 E(VDW )=676.019 E(ELEC)=-14439.356 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=42.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.208 E(kin)=53.681 temperature=4.308 | | Etotal =93.681 grad(E)=0.503 E(BOND)=43.551 E(ANGL)=39.252 | | E(DIHE)=6.943 E(IMPR)=15.104 E(VDW )=34.102 E(ELEC)=50.921 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=4.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4253.914 E(kin)=5026.339 temperature=403.408 | | Etotal =-9280.253 grad(E)=30.512 E(BOND)=1574.958 E(ANGL)=1236.889 | | E(DIHE)=1497.564 E(IMPR)=207.374 E(VDW )=705.343 E(ELEC)=-14546.647 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=40.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4228.117 E(kin)=4994.247 temperature=400.832 | | Etotal =-9222.363 grad(E)=30.583 E(BOND)=1635.465 E(ANGL)=1226.759 | | E(DIHE)=1494.136 E(IMPR)=215.243 E(VDW )=722.456 E(ELEC)=-14565.759 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=45.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.782 E(kin)=33.043 temperature=2.652 | | Etotal =42.959 grad(E)=0.274 E(BOND)=38.155 E(ANGL)=25.620 | | E(DIHE)=7.335 E(IMPR)=9.918 E(VDW )=34.610 E(ELEC)=59.371 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=5.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4143.647 E(kin)=5004.159 temperature=401.628 | | Etotal =-9147.806 grad(E)=30.719 E(BOND)=1645.087 E(ANGL)=1237.928 | | E(DIHE)=1491.033 E(IMPR)=220.577 E(VDW )=691.498 E(ELEC)=-14481.490 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=43.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.896 E(kin)=48.313 temperature=3.878 | | Etotal =96.153 grad(E)=0.451 E(BOND)=42.380 E(ANGL)=36.170 | | E(DIHE)=7.408 E(IMPR)=14.110 E(VDW )=40.667 E(ELEC)=80.338 | | E(HARM)=0.000 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=4.878 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4313.042 E(kin)=4992.572 temperature=400.698 | | Etotal =-9305.615 grad(E)=30.674 E(BOND)=1628.437 E(ANGL)=1222.917 | | E(DIHE)=1484.341 E(IMPR)=219.020 E(VDW )=739.466 E(ELEC)=-14655.039 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=50.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4316.871 E(kin)=4990.518 temperature=400.533 | | Etotal =-9307.389 grad(E)=30.425 E(BOND)=1627.744 E(ANGL)=1209.316 | | E(DIHE)=1492.991 E(IMPR)=207.184 E(VDW )=726.665 E(ELEC)=-14619.754 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=44.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.571 E(kin)=36.002 temperature=2.889 | | Etotal =45.646 grad(E)=0.262 E(BOND)=37.252 E(ANGL)=36.469 | | E(DIHE)=6.512 E(IMPR)=6.062 E(VDW )=12.551 E(ELEC)=38.116 | | E(HARM)=0.000 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=10.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4186.953 E(kin)=5000.749 temperature=401.354 | | Etotal =-9187.702 grad(E)=30.646 E(BOND)=1640.751 E(ANGL)=1230.775 | | E(DIHE)=1491.523 E(IMPR)=217.229 E(VDW )=700.290 E(ELEC)=-14516.056 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=44.002 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.224 E(kin)=45.930 temperature=3.686 | | Etotal =110.589 grad(E)=0.431 E(BOND)=41.837 E(ANGL)=38.304 | | E(DIHE)=7.244 E(IMPR)=13.862 E(VDW )=38.879 E(ELEC)=93.746 | | E(HARM)=0.000 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=6.643 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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 4180 SELRPN: 532 atoms have been selected out of 4180 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 4180 SELRPN: 532 atoms have been selected out of 4180 SELRPN: 532 atoms have been selected out of 4180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 62 atoms have been selected out of 4180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : 0.03854 -0.04517 -0.05534 ang. mom. [amu A/ps] : 41707.09261 99710.51176 84129.99408 kin. ener. [Kcal/mol] : 1.64559 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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)=-4510.591 E(kin)=4697.919 temperature=377.050 | | Etotal =-9208.511 grad(E)=30.577 E(BOND)=1607.022 E(ANGL)=1253.828 | | E(DIHE)=1484.341 E(IMPR)=306.628 E(VDW )=739.466 E(ELEC)=-14655.039 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=50.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4825.560 E(kin)=4706.437 temperature=377.733 | | Etotal =-9531.997 grad(E)=29.527 E(BOND)=1560.691 E(ANGL)=1152.912 | | E(DIHE)=1498.689 E(IMPR)=216.628 E(VDW )=672.701 E(ELEC)=-14674.728 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=38.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4744.736 E(kin)=4710.515 temperature=378.060 | | Etotal =-9455.251 grad(E)=29.755 E(BOND)=1569.726 E(ANGL)=1172.212 | | E(DIHE)=1497.873 E(IMPR)=244.085 E(VDW )=724.550 E(ELEC)=-14706.487 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=40.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.128 E(kin)=50.440 temperature=4.048 | | Etotal =71.681 grad(E)=0.308 E(BOND)=30.516 E(ANGL)=31.041 | | E(DIHE)=5.818 E(IMPR)=17.941 E(VDW )=27.229 E(ELEC)=34.452 | | E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=5.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4886.595 E(kin)=4679.539 temperature=375.574 | | Etotal =-9566.134 grad(E)=29.242 E(BOND)=1574.886 E(ANGL)=1144.201 | | E(DIHE)=1488.965 E(IMPR)=226.366 E(VDW )=822.044 E(ELEC)=-14856.051 | | E(HARM)=0.000 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=32.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4863.887 E(kin)=4678.573 temperature=375.497 | | Etotal =-9542.460 grad(E)=29.603 E(BOND)=1555.552 E(ANGL)=1163.916 | | E(DIHE)=1491.879 E(IMPR)=230.713 E(VDW )=749.230 E(ELEC)=-14778.625 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=41.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.115 E(kin)=28.606 temperature=2.296 | | Etotal =32.191 grad(E)=0.223 E(BOND)=25.178 E(ANGL)=24.005 | | E(DIHE)=5.659 E(IMPR)=9.835 E(VDW )=50.229 E(ELEC)=77.054 | | E(HARM)=0.000 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=7.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4804.312 E(kin)=4694.544 temperature=376.779 | | Etotal =-9498.856 grad(E)=29.679 E(BOND)=1562.639 E(ANGL)=1168.064 | | E(DIHE)=1494.876 E(IMPR)=237.399 E(VDW )=736.890 E(ELEC)=-14742.556 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=41.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=90.566 E(kin)=44.004 temperature=3.532 | | Etotal =70.630 grad(E)=0.279 E(BOND)=28.859 E(ANGL)=28.055 | | E(DIHE)=6.474 E(IMPR)=15.937 E(VDW )=42.243 E(ELEC)=69.736 | | E(HARM)=0.000 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=6.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4969.807 E(kin)=4687.997 temperature=376.253 | | Etotal =-9657.804 grad(E)=29.449 E(BOND)=1559.177 E(ANGL)=1140.517 | | E(DIHE)=1486.568 E(IMPR)=217.946 E(VDW )=699.435 E(ELEC)=-14809.496 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=43.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4915.992 E(kin)=4683.905 temperature=375.925 | | Etotal =-9599.897 grad(E)=29.572 E(BOND)=1550.473 E(ANGL)=1145.334 | | E(DIHE)=1489.145 E(IMPR)=231.620 E(VDW )=733.149 E(ELEC)=-14794.716 | | E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=41.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.048 E(kin)=24.987 temperature=2.005 | | Etotal =36.080 grad(E)=0.258 E(BOND)=26.059 E(ANGL)=23.570 | | E(DIHE)=6.897 E(IMPR)=9.237 E(VDW )=47.885 E(ELEC)=45.015 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=7.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4841.539 E(kin)=4690.998 temperature=376.494 | | Etotal =-9532.536 grad(E)=29.644 E(BOND)=1558.584 E(ANGL)=1160.487 | | E(DIHE)=1492.965 E(IMPR)=235.472 E(VDW )=735.643 E(ELEC)=-14759.943 | | E(HARM)=0.000 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=41.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=91.662 E(kin)=39.040 temperature=3.133 | | Etotal =77.642 grad(E)=0.277 E(BOND)=28.539 E(ANGL)=28.718 | | E(DIHE)=7.148 E(IMPR)=14.325 E(VDW )=44.239 E(ELEC)=67.247 | | E(HARM)=0.000 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=6.960 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5011.236 E(kin)=4707.994 temperature=377.858 | | Etotal =-9719.230 grad(E)=29.488 E(BOND)=1595.417 E(ANGL)=1138.401 | | E(DIHE)=1488.315 E(IMPR)=222.191 E(VDW )=684.046 E(ELEC)=-14902.050 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=51.563 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4996.277 E(kin)=4678.436 temperature=375.486 | | Etotal =-9674.713 grad(E)=29.395 E(BOND)=1544.912 E(ANGL)=1136.790 | | E(DIHE)=1490.301 E(IMPR)=223.314 E(VDW )=706.989 E(ELEC)=-14826.533 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=46.312 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.388 E(kin)=22.180 temperature=1.780 | | Etotal =24.131 grad(E)=0.134 E(BOND)=30.181 E(ANGL)=24.232 | | E(DIHE)=5.713 E(IMPR)=9.024 E(VDW )=19.784 E(ELEC)=42.298 | | E(HARM)=0.000 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=3.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4880.223 E(kin)=4687.857 temperature=376.242 | | Etotal =-9568.080 grad(E)=29.582 E(BOND)=1555.166 E(ANGL)=1154.563 | | E(DIHE)=1492.299 E(IMPR)=232.433 E(VDW )=728.479 E(ELEC)=-14776.590 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=42.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.095 E(kin)=35.996 temperature=2.889 | | Etotal =91.962 grad(E)=0.271 E(BOND)=29.557 E(ANGL)=29.507 | | E(DIHE)=6.915 E(IMPR)=14.212 E(VDW )=41.468 E(ELEC)=68.340 | | E(HARM)=0.000 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=6.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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 4180 SELRPN: 532 atoms have been selected out of 4180 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 4180 SELRPN: 532 atoms have been selected out of 4180 SELRPN: 532 atoms have been selected out of 4180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 62 atoms have been selected out of 4180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : 0.01599 -0.00694 -0.02543 ang. mom. [amu A/ps] :-117375.52595-278737.06058 28173.64636 kin. ener. [Kcal/mol] : 0.23735 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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)=-5270.950 E(kin)=4349.345 temperature=349.073 | | Etotal =-9620.295 grad(E)=29.437 E(BOND)=1574.720 E(ANGL)=1169.156 | | E(DIHE)=1488.315 E(IMPR)=311.067 E(VDW )=684.046 E(ELEC)=-14902.050 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=51.563 | | 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 472016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5549.132 E(kin)=4355.395 temperature=349.559 | | Etotal =-9904.527 grad(E)=28.968 E(BOND)=1532.073 E(ANGL)=1117.348 | | E(DIHE)=1494.258 E(IMPR)=210.145 E(VDW )=666.041 E(ELEC)=-14983.994 | | E(HARM)=0.000 E(CDIH)=5.125 E(NCS )=0.000 E(NOE )=54.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5439.897 E(kin)=4395.114 temperature=352.747 | | Etotal =-9835.012 grad(E)=28.872 E(BOND)=1495.540 E(ANGL)=1107.979 | | E(DIHE)=1492.618 E(IMPR)=240.073 E(VDW )=674.219 E(ELEC)=-14900.517 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=52.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.282 E(kin)=29.575 temperature=2.374 | | Etotal =72.027 grad(E)=0.219 E(BOND)=31.367 E(ANGL)=28.511 | | E(DIHE)=3.210 E(IMPR)=22.508 E(VDW )=14.947 E(ELEC)=40.141 | | E(HARM)=0.000 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=3.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5599.148 E(kin)=4364.015 temperature=350.251 | | Etotal =-9963.162 grad(E)=28.703 E(BOND)=1494.642 E(ANGL)=1100.065 | | E(DIHE)=1501.140 E(IMPR)=228.100 E(VDW )=808.048 E(ELEC)=-15138.832 | | E(HARM)=0.000 E(CDIH)=6.260 E(NCS )=0.000 E(NOE )=37.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5573.360 E(kin)=4366.963 temperature=350.487 | | Etotal =-9940.323 grad(E)=28.686 E(BOND)=1482.579 E(ANGL)=1080.741 | | E(DIHE)=1492.337 E(IMPR)=232.023 E(VDW )=728.033 E(ELEC)=-15003.069 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=43.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.482 E(kin)=25.224 temperature=2.024 | | Etotal =33.524 grad(E)=0.212 E(BOND)=32.090 E(ANGL)=20.624 | | E(DIHE)=5.650 E(IMPR)=13.412 E(VDW )=44.110 E(ELEC)=75.175 | | E(HARM)=0.000 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=6.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5506.629 E(kin)=4381.039 temperature=351.617 | | Etotal =-9887.667 grad(E)=28.779 E(BOND)=1489.060 E(ANGL)=1094.360 | | E(DIHE)=1492.478 E(IMPR)=236.048 E(VDW )=701.126 E(ELEC)=-14951.793 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=48.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=90.077 E(kin)=30.881 temperature=2.478 | | Etotal =76.997 grad(E)=0.235 E(BOND)=32.385 E(ANGL)=28.365 | | E(DIHE)=4.597 E(IMPR)=18.959 E(VDW )=42.527 E(ELEC)=79.124 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=6.976 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5692.344 E(kin)=4338.333 temperature=348.190 | | Etotal =-10030.677 grad(E)=28.707 E(BOND)=1526.319 E(ANGL)=1085.149 | | E(DIHE)=1514.771 E(IMPR)=204.702 E(VDW )=742.418 E(ELEC)=-15146.757 | | E(HARM)=0.000 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=41.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5625.636 E(kin)=4372.222 temperature=350.909 | | Etotal =-9997.859 grad(E)=28.587 E(BOND)=1474.197 E(ANGL)=1082.555 | | E(DIHE)=1502.267 E(IMPR)=227.767 E(VDW )=796.485 E(ELEC)=-15128.590 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=44.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.977 E(kin)=21.758 temperature=1.746 | | Etotal =45.127 grad(E)=0.175 E(BOND)=39.411 E(ANGL)=16.297 | | E(DIHE)=8.353 E(IMPR)=11.491 E(VDW )=28.619 E(ELEC)=31.011 | | E(HARM)=0.000 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=3.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5546.298 E(kin)=4378.100 temperature=351.381 | | Etotal =-9924.398 grad(E)=28.715 E(BOND)=1484.106 E(ANGL)=1090.425 | | E(DIHE)=1495.741 E(IMPR)=233.288 E(VDW )=732.912 E(ELEC)=-15010.725 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=46.977 | | 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 150 steps ----------------------- | E(kin)+E(total)=94.680 E(kin)=28.475 temperature=2.285 | | Etotal =85.612 grad(E)=0.235 E(BOND)=35.581 E(ANGL)=25.610 | | E(DIHE)=7.658 E(IMPR)=17.289 E(VDW )=59.156 E(ELEC)=106.959 | | E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=6.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5742.879 E(kin)=4322.798 temperature=346.943 | | Etotal =-10065.677 grad(E)=29.015 E(BOND)=1553.167 E(ANGL)=1128.164 | | E(DIHE)=1494.470 E(IMPR)=215.202 E(VDW )=772.029 E(ELEC)=-15277.826 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=44.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5720.873 E(kin)=4367.689 temperature=350.546 | | Etotal =-10088.562 grad(E)=28.430 E(BOND)=1466.135 E(ANGL)=1091.520 | | E(DIHE)=1493.005 E(IMPR)=232.209 E(VDW )=765.507 E(ELEC)=-15180.830 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=39.922 | | 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)=18.258 E(kin)=30.645 temperature=2.459 | | Etotal =34.544 grad(E)=0.316 E(BOND)=39.979 E(ANGL)=23.434 | | E(DIHE)=6.910 E(IMPR)=10.639 E(VDW )=12.164 E(ELEC)=44.754 | | E(HARM)=0.000 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=2.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5589.942 E(kin)=4375.497 temperature=351.172 | | Etotal =-9965.439 grad(E)=28.644 E(BOND)=1479.613 E(ANGL)=1090.699 | | E(DIHE)=1495.057 E(IMPR)=233.018 E(VDW )=741.061 E(ELEC)=-15053.251 | | E(HARM)=0.000 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=45.214 | | 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 200 steps ----------------------- | E(kin)+E(total)=111.897 E(kin)=29.380 temperature=2.358 | | Etotal =104.156 grad(E)=0.285 E(BOND)=37.545 E(ANGL)=25.088 | | E(DIHE)=7.571 E(IMPR)=15.896 E(VDW )=53.486 E(ELEC)=120.442 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=6.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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 4180 SELRPN: 532 atoms have been selected out of 4180 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 4180 SELRPN: 532 atoms have been selected out of 4180 SELRPN: 532 atoms have been selected out of 4180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 62 atoms have been selected out of 4180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : -0.02007 0.06733 0.01374 ang. mom. [amu A/ps] :-266469.90508 49007.43780 122394.15455 kin. ener. [Kcal/mol] : 1.28010 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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)=-5898.613 E(kin)=4067.932 temperature=326.488 | | Etotal =-9966.546 grad(E)=29.018 E(BOND)=1533.837 E(ANGL)=1160.544 | | E(DIHE)=1494.470 E(IMPR)=301.282 E(VDW )=772.029 E(ELEC)=-15277.826 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=44.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6289.369 E(kin)=4043.196 temperature=324.502 | | Etotal =-10332.565 grad(E)=27.979 E(BOND)=1489.219 E(ANGL)=1006.072 | | E(DIHE)=1495.516 E(IMPR)=224.377 E(VDW )=714.902 E(ELEC)=-15315.690 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=52.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6145.168 E(kin)=4096.860 temperature=328.809 | | Etotal =-10242.029 grad(E)=27.934 E(BOND)=1434.536 E(ANGL)=1052.392 | | E(DIHE)=1493.152 E(IMPR)=252.864 E(VDW )=783.361 E(ELEC)=-15308.409 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=46.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.449 E(kin)=37.076 temperature=2.976 | | Etotal =93.410 grad(E)=0.442 E(BOND)=39.571 E(ANGL)=41.151 | | E(DIHE)=4.479 E(IMPR)=14.024 E(VDW )=42.397 E(ELEC)=55.382 | | E(HARM)=0.000 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=2.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6400.370 E(kin)=4076.585 temperature=327.182 | | Etotal =-10476.955 grad(E)=27.388 E(BOND)=1434.139 E(ANGL)=993.457 | | E(DIHE)=1505.976 E(IMPR)=213.738 E(VDW )=829.932 E(ELEC)=-15503.696 | | E(HARM)=0.000 E(CDIH)=1.887 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6340.013 E(kin)=4062.873 temperature=326.081 | | Etotal =-10402.886 grad(E)=27.605 E(BOND)=1411.796 E(ANGL)=1016.731 | | E(DIHE)=1499.195 E(IMPR)=222.207 E(VDW )=779.543 E(ELEC)=-15383.355 | | E(HARM)=0.000 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=48.719 | | 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)=35.804 E(kin)=26.481 temperature=2.125 | | Etotal =46.684 grad(E)=0.305 E(BOND)=37.564 E(ANGL)=20.398 | | E(DIHE)=4.472 E(IMPR)=13.483 E(VDW )=29.124 E(ELEC)=64.093 | | E(HARM)=0.000 E(CDIH)=0.898 E(NCS )=0.000 E(NOE )=5.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6242.590 E(kin)=4079.867 temperature=327.445 | | Etotal =-10322.457 grad(E)=27.770 E(BOND)=1423.166 E(ANGL)=1034.561 | | E(DIHE)=1496.173 E(IMPR)=237.536 E(VDW )=781.452 E(ELEC)=-15345.882 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=47.684 | | 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 100 steps ----------------------- | E(kin)+E(total)=127.403 E(kin)=36.424 temperature=2.923 | | Etotal =109.184 grad(E)=0.414 E(BOND)=40.221 E(ANGL)=37.050 | | E(DIHE)=5.400 E(IMPR)=20.596 E(VDW )=36.421 E(ELEC)=70.652 | | E(HARM)=0.000 E(CDIH)=1.548 E(NCS )=0.000 E(NOE )=4.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6458.832 E(kin)=4012.550 temperature=322.043 | | Etotal =-10471.382 grad(E)=27.794 E(BOND)=1451.908 E(ANGL)=1036.981 | | E(DIHE)=1504.006 E(IMPR)=211.230 E(VDW )=891.706 E(ELEC)=-15624.746 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=53.997 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6445.885 E(kin)=4055.854 temperature=325.518 | | Etotal =-10501.739 grad(E)=27.423 E(BOND)=1406.659 E(ANGL)=998.641 | | E(DIHE)=1504.095 E(IMPR)=210.394 E(VDW )=883.975 E(ELEC)=-15559.238 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=50.535 | | 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)=23.203 E(kin)=21.022 temperature=1.687 | | Etotal =26.405 grad(E)=0.147 E(BOND)=36.340 E(ANGL)=20.102 | | E(DIHE)=3.203 E(IMPR)=10.208 E(VDW )=21.237 E(ELEC)=42.384 | | E(HARM)=0.000 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=3.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6310.355 E(kin)=4071.862 temperature=326.803 | | Etotal =-10382.218 grad(E)=27.654 E(BOND)=1417.664 E(ANGL)=1022.588 | | E(DIHE)=1498.814 E(IMPR)=228.489 E(VDW )=815.626 E(ELEC)=-15417.001 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=48.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.073 E(kin)=34.058 temperature=2.733 | | Etotal =123.784 grad(E)=0.385 E(BOND)=39.740 E(ANGL)=36.559 | | E(DIHE)=6.067 E(IMPR)=21.937 E(VDW )=58.055 E(ELEC)=118.501 | | E(HARM)=0.000 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=4.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6502.931 E(kin)=4059.695 temperature=325.826 | | Etotal =-10562.625 grad(E)=27.283 E(BOND)=1401.238 E(ANGL)=1040.163 | | E(DIHE)=1490.988 E(IMPR)=218.811 E(VDW )=838.981 E(ELEC)=-15612.367 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6459.032 E(kin)=4055.111 temperature=325.458 | | Etotal =-10514.143 grad(E)=27.398 E(BOND)=1406.887 E(ANGL)=1005.079 | | E(DIHE)=1510.306 E(IMPR)=218.460 E(VDW )=844.077 E(ELEC)=-15549.293 | | E(HARM)=0.000 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=48.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.051 E(kin)=33.847 temperature=2.717 | | Etotal =40.501 grad(E)=0.275 E(BOND)=40.626 E(ANGL)=21.418 | | E(DIHE)=7.863 E(IMPR)=10.824 E(VDW )=36.144 E(ELEC)=49.088 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=6.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6347.525 E(kin)=4067.675 temperature=326.467 | | Etotal =-10415.199 grad(E)=27.590 E(BOND)=1414.969 E(ANGL)=1018.210 | | E(DIHE)=1501.687 E(IMPR)=225.982 E(VDW )=822.739 E(ELEC)=-15450.074 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=48.504 | | 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 200 steps ----------------------- | E(kin)+E(total)=139.262 E(kin)=34.770 temperature=2.791 | | Etotal =123.147 grad(E)=0.377 E(BOND)=40.235 E(ANGL)=34.272 | | E(DIHE)=8.235 E(IMPR)=20.225 E(VDW )=54.829 E(ELEC)=120.065 | | E(HARM)=0.000 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=4.947 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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 4180 SELRPN: 532 atoms have been selected out of 4180 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 4180 SELRPN: 532 atoms have been selected out of 4180 SELRPN: 532 atoms have been selected out of 4180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 62 atoms have been selected out of 4180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : 0.01444 0.03241 -0.03209 ang. mom. [amu A/ps] :-113970.01174 32316.57624-107308.00931 kin. ener. [Kcal/mol] : 0.57165 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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)=-6762.206 E(kin)=3702.688 temperature=297.173 | | Etotal =-10464.894 grad(E)=27.417 E(BOND)=1384.275 E(ANGL)=1068.984 | | E(DIHE)=1490.988 E(IMPR)=304.685 E(VDW )=838.981 E(ELEC)=-15612.367 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7171.928 E(kin)=3748.251 temperature=300.830 | | Etotal =-10920.179 grad(E)=26.448 E(BOND)=1370.800 E(ANGL)=953.311 | | E(DIHE)=1493.845 E(IMPR)=236.395 E(VDW )=937.391 E(ELEC)=-15970.522 | | E(HARM)=0.000 E(CDIH)=4.159 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7004.512 E(kin)=3788.894 temperature=304.092 | | Etotal =-10793.406 grad(E)=26.652 E(BOND)=1352.620 E(ANGL)=969.472 | | E(DIHE)=1504.813 E(IMPR)=231.380 E(VDW )=825.906 E(ELEC)=-15730.115 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=49.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.958 E(kin)=35.260 temperature=2.830 | | Etotal =112.882 grad(E)=0.273 E(BOND)=31.912 E(ANGL)=33.131 | | E(DIHE)=5.440 E(IMPR)=17.336 E(VDW )=53.845 E(ELEC)=112.459 | | E(HARM)=0.000 E(CDIH)=1.385 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 | ------------------------------------------------------------------------------- NBONDS: found 483810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7280.250 E(kin)=3741.296 temperature=300.272 | | Etotal =-11021.546 grad(E)=26.292 E(BOND)=1358.415 E(ANGL)=923.422 | | E(DIHE)=1496.304 E(IMPR)=187.030 E(VDW )=979.580 E(ELEC)=-16019.467 | | E(HARM)=0.000 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=52.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7231.825 E(kin)=3751.089 temperature=301.058 | | Etotal =-10982.914 grad(E)=26.286 E(BOND)=1337.644 E(ANGL)=939.765 | | E(DIHE)=1492.052 E(IMPR)=210.344 E(VDW )=965.320 E(ELEC)=-15980.794 | | E(HARM)=0.000 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=48.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.690 E(kin)=22.052 temperature=1.770 | | Etotal =33.154 grad(E)=0.158 E(BOND)=28.857 E(ANGL)=17.615 | | E(DIHE)=3.500 E(IMPR)=13.689 E(VDW )=12.939 E(ELEC)=28.018 | | E(HARM)=0.000 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=3.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7118.169 E(kin)=3769.991 temperature=302.575 | | Etotal =-10888.160 grad(E)=26.469 E(BOND)=1345.132 E(ANGL)=954.619 | | E(DIHE)=1498.433 E(IMPR)=220.862 E(VDW )=895.613 E(ELEC)=-15855.454 | | E(HARM)=0.000 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=49.413 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.683 E(kin)=34.958 temperature=2.806 | | Etotal =126.092 grad(E)=0.289 E(BOND)=31.331 E(ANGL)=30.407 | | E(DIHE)=7.850 E(IMPR)=18.831 E(VDW )=79.953 E(ELEC)=149.753 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=4.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7274.239 E(kin)=3687.114 temperature=295.923 | | Etotal =-10961.353 grad(E)=26.612 E(BOND)=1359.738 E(ANGL)=951.860 | | E(DIHE)=1482.347 E(IMPR)=210.903 E(VDW )=933.940 E(ELEC)=-15948.446 | | E(HARM)=0.000 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=45.796 | | 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)=-7290.606 E(kin)=3736.291 temperature=299.870 | | Etotal =-11026.897 grad(E)=26.168 E(BOND)=1334.020 E(ANGL)=940.202 | | E(DIHE)=1489.521 E(IMPR)=196.817 E(VDW )=937.741 E(ELEC)=-15971.399 | | E(HARM)=0.000 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=43.760 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.418 E(kin)=26.595 temperature=2.135 | | Etotal =28.451 grad(E)=0.231 E(BOND)=29.043 E(ANGL)=16.934 | | E(DIHE)=6.163 E(IMPR)=9.008 E(VDW )=34.672 E(ELEC)=32.437 | | E(HARM)=0.000 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=9.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7175.648 E(kin)=3758.758 temperature=301.674 | | Etotal =-10934.406 grad(E)=26.369 E(BOND)=1341.428 E(ANGL)=949.813 | | E(DIHE)=1495.462 E(IMPR)=212.847 E(VDW )=909.655 E(ELEC)=-15894.103 | | E(HARM)=0.000 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=47.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.924 E(kin)=36.095 temperature=2.897 | | Etotal =123.071 grad(E)=0.306 E(BOND)=31.033 E(ANGL)=27.535 | | E(DIHE)=8.449 E(IMPR)=19.797 E(VDW )=71.111 E(ELEC)=135.236 | | E(HARM)=0.000 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=6.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7268.944 E(kin)=3751.965 temperature=301.128 | | Etotal =-11020.908 grad(E)=26.288 E(BOND)=1294.279 E(ANGL)=934.142 | | E(DIHE)=1489.472 E(IMPR)=221.655 E(VDW )=946.368 E(ELEC)=-15961.048 | | E(HARM)=0.000 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=52.945 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7244.774 E(kin)=3738.863 temperature=300.077 | | Etotal =-10983.637 grad(E)=26.222 E(BOND)=1334.819 E(ANGL)=944.717 | | E(DIHE)=1494.060 E(IMPR)=201.180 E(VDW )=940.259 E(ELEC)=-15948.096 | | E(HARM)=0.000 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=47.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.295 E(kin)=26.545 temperature=2.130 | | Etotal =29.931 grad(E)=0.295 E(BOND)=32.676 E(ANGL)=19.521 | | E(DIHE)=5.090 E(IMPR)=9.743 E(VDW )=18.799 E(ELEC)=41.195 | | E(HARM)=0.000 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=2.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7192.929 E(kin)=3753.784 temperature=301.274 | | Etotal =-10946.714 grad(E)=26.332 E(BOND)=1339.776 E(ANGL)=948.539 | | E(DIHE)=1495.112 E(IMPR)=209.930 E(VDW )=917.306 E(ELEC)=-15907.601 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=47.470 | | 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 200 steps ----------------------- | E(kin)+E(total)=129.226 E(kin)=35.036 temperature=2.812 | | Etotal =109.719 grad(E)=0.310 E(BOND)=31.581 E(ANGL)=25.861 | | E(DIHE)=7.771 E(IMPR)=18.526 E(VDW )=63.691 E(ELEC)=121.192 | | E(HARM)=0.000 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=6.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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 4180 SELRPN: 532 atoms have been selected out of 4180 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 4180 SELRPN: 532 atoms have been selected out of 4180 SELRPN: 532 atoms have been selected out of 4180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 62 atoms have been selected out of 4180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : -0.00159 -0.00370 -0.04232 ang. mom. [amu A/ps] :-146681.55652 51409.88070 -4647.16386 kin. ener. [Kcal/mol] : 0.45141 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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)=-7510.602 E(kin)=3427.261 temperature=275.068 | | Etotal =-10937.863 grad(E)=26.521 E(BOND)=1278.314 E(ANGL)=961.520 | | E(DIHE)=1489.472 E(IMPR)=293.289 E(VDW )=946.368 E(ELEC)=-15961.048 | | E(HARM)=0.000 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=52.945 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 490114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7902.804 E(kin)=3426.656 temperature=275.019 | | Etotal =-11329.461 grad(E)=25.468 E(BOND)=1275.968 E(ANGL)=865.877 | | E(DIHE)=1501.465 E(IMPR)=193.920 E(VDW )=836.268 E(ELEC)=-16056.131 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=48.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7721.321 E(kin)=3473.995 temperature=278.819 | | Etotal =-11195.316 grad(E)=25.815 E(BOND)=1282.200 E(ANGL)=906.343 | | E(DIHE)=1503.825 E(IMPR)=211.167 E(VDW )=851.386 E(ELEC)=-16002.234 | | E(HARM)=0.000 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=48.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.933 E(kin)=25.692 temperature=2.062 | | Etotal =111.772 grad(E)=0.260 E(BOND)=22.741 E(ANGL)=26.216 | | E(DIHE)=6.039 E(IMPR)=17.647 E(VDW )=38.538 E(ELEC)=41.273 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=2.936 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 489875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8043.578 E(kin)=3439.511 temperature=276.051 | | Etotal =-11483.089 grad(E)=25.379 E(BOND)=1261.257 E(ANGL)=894.118 | | E(DIHE)=1497.583 E(IMPR)=204.116 E(VDW )=996.790 E(ELEC)=-16383.324 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=45.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7928.781 E(kin)=3444.486 temperature=276.450 | | Etotal =-11373.266 grad(E)=25.403 E(BOND)=1265.237 E(ANGL)=869.033 | | E(DIHE)=1496.671 E(IMPR)=204.227 E(VDW )=937.168 E(ELEC)=-16193.830 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=45.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.952 E(kin)=29.032 temperature=2.330 | | Etotal =63.929 grad(E)=0.173 E(BOND)=19.340 E(ANGL)=17.079 | | E(DIHE)=4.852 E(IMPR)=10.716 E(VDW )=36.880 E(ELEC)=92.896 | | E(HARM)=0.000 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=5.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7825.051 E(kin)=3459.240 temperature=277.635 | | Etotal =-11284.291 grad(E)=25.609 E(BOND)=1273.718 E(ANGL)=887.688 | | E(DIHE)=1500.248 E(IMPR)=207.697 E(VDW )=894.277 E(ELEC)=-16098.032 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=47.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.515 E(kin)=31.131 temperature=2.499 | | Etotal =127.305 grad(E)=0.302 E(BOND)=22.750 E(ANGL)=28.940 | | E(DIHE)=6.542 E(IMPR)=15.006 E(VDW )=57.117 E(ELEC)=119.765 | | E(HARM)=0.000 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=4.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8065.478 E(kin)=3439.251 temperature=276.030 | | Etotal =-11504.729 grad(E)=25.009 E(BOND)=1227.286 E(ANGL)=861.746 | | E(DIHE)=1512.195 E(IMPR)=184.198 E(VDW )=989.988 E(ELEC)=-16331.267 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=47.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8064.399 E(kin)=3428.215 temperature=275.145 | | Etotal =-11492.614 grad(E)=25.163 E(BOND)=1251.870 E(ANGL)=866.560 | | E(DIHE)=1496.835 E(IMPR)=196.394 E(VDW )=990.767 E(ELEC)=-16350.165 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=52.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.597 E(kin)=26.253 temperature=2.107 | | Etotal =25.502 grad(E)=0.153 E(BOND)=23.443 E(ANGL)=9.725 | | E(DIHE)=5.469 E(IMPR)=7.025 E(VDW )=17.759 E(ELEC)=28.256 | | E(HARM)=0.000 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=4.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7904.834 E(kin)=3448.898 temperature=276.805 | | Etotal =-11353.732 grad(E)=25.460 E(BOND)=1266.435 E(ANGL)=880.646 | | E(DIHE)=1499.111 E(IMPR)=203.929 E(VDW )=926.440 E(ELEC)=-16182.076 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=48.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.721 E(kin)=33.011 temperature=2.649 | | Etotal =143.754 grad(E)=0.336 E(BOND)=25.185 E(ANGL)=26.250 | | E(DIHE)=6.410 E(IMPR)=13.963 E(VDW )=65.947 E(ELEC)=154.776 | | E(HARM)=0.000 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=4.956 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 492036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8090.581 E(kin)=3395.459 temperature=272.516 | | Etotal =-11486.040 grad(E)=25.377 E(BOND)=1300.139 E(ANGL)=882.179 | | E(DIHE)=1485.516 E(IMPR)=200.777 E(VDW )=1023.984 E(ELEC)=-16441.678 | | E(HARM)=0.000 E(CDIH)=8.319 E(NCS )=0.000 E(NOE )=54.725 | | 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)=-8082.763 E(kin)=3429.176 temperature=275.222 | | Etotal =-11511.939 grad(E)=25.148 E(BOND)=1261.400 E(ANGL)=873.200 | | E(DIHE)=1492.124 E(IMPR)=199.864 E(VDW )=1012.673 E(ELEC)=-16405.272 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=50.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.867 E(kin)=21.792 temperature=1.749 | | Etotal =23.862 grad(E)=0.187 E(BOND)=22.787 E(ANGL)=14.592 | | E(DIHE)=7.643 E(IMPR)=8.543 E(VDW )=21.703 E(ELEC)=42.034 | | E(HARM)=0.000 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=3.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7949.316 E(kin)=3443.968 temperature=276.409 | | Etotal =-11393.284 grad(E)=25.382 E(BOND)=1265.177 E(ANGL)=878.784 | | E(DIHE)=1497.364 E(IMPR)=202.913 E(VDW )=947.998 E(ELEC)=-16237.875 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=49.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.729 E(kin)=31.764 temperature=2.549 | | Etotal =142.598 grad(E)=0.334 E(BOND)=24.704 E(ANGL)=24.092 | | E(DIHE)=7.388 E(IMPR)=12.944 E(VDW )=69.092 E(ELEC)=166.580 | | E(HARM)=0.000 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=4.724 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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 4180 SELRPN: 532 atoms have been selected out of 4180 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 4180 SELRPN: 532 atoms have been selected out of 4180 SELRPN: 532 atoms have been selected out of 4180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 62 atoms have been selected out of 4180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : -0.00932 -0.01291 0.00291 ang. mom. [amu A/ps] : -42131.74545 -80275.88421 272459.54543 kin. ener. [Kcal/mol] : 0.06542 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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)=-8248.960 E(kin)=3162.114 temperature=253.788 | | Etotal =-11411.074 grad(E)=25.672 E(BOND)=1283.192 E(ANGL)=908.968 | | E(DIHE)=1485.516 E(IMPR)=265.901 E(VDW )=1023.984 E(ELEC)=-16441.678 | | E(HARM)=0.000 E(CDIH)=8.319 E(NCS )=0.000 E(NOE )=54.725 | | 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 494087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8660.887 E(kin)=3168.701 temperature=254.316 | | Etotal =-11829.587 grad(E)=24.219 E(BOND)=1197.363 E(ANGL)=811.494 | | E(DIHE)=1498.656 E(IMPR)=186.495 E(VDW )=1044.137 E(ELEC)=-16623.958 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=53.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8519.373 E(kin)=3165.457 temperature=254.056 | | Etotal =-11684.830 grad(E)=24.632 E(BOND)=1228.281 E(ANGL)=848.436 | | E(DIHE)=1490.820 E(IMPR)=201.245 E(VDW )=1006.801 E(ELEC)=-16518.079 | | E(HARM)=0.000 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=55.176 | | 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)=126.602 E(kin)=36.571 temperature=2.935 | | Etotal =104.898 grad(E)=0.323 E(BOND)=30.044 E(ANGL)=28.553 | | E(DIHE)=5.781 E(IMPR)=19.052 E(VDW )=29.104 E(ELEC)=44.504 | | E(HARM)=0.000 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=3.294 | | 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 494746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8814.284 E(kin)=3148.102 temperature=252.663 | | Etotal =-11962.387 grad(E)=23.931 E(BOND)=1177.209 E(ANGL)=807.887 | | E(DIHE)=1487.661 E(IMPR)=178.834 E(VDW )=1134.372 E(ELEC)=-16797.118 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=46.221 | | 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)=-8768.891 E(kin)=3132.790 temperature=251.434 | | Etotal =-11901.681 grad(E)=24.163 E(BOND)=1202.564 E(ANGL)=819.193 | | E(DIHE)=1492.352 E(IMPR)=184.203 E(VDW )=1080.658 E(ELEC)=-16734.115 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=50.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.125 E(kin)=27.353 temperature=2.195 | | Etotal =44.832 grad(E)=0.216 E(BOND)=25.378 E(ANGL)=9.890 | | E(DIHE)=5.090 E(IMPR)=6.793 E(VDW )=39.597 E(ELEC)=59.600 | | E(HARM)=0.000 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=4.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8644.132 E(kin)=3149.123 temperature=252.745 | | Etotal =-11793.255 grad(E)=24.398 E(BOND)=1215.423 E(ANGL)=833.814 | | E(DIHE)=1491.586 E(IMPR)=192.724 E(VDW )=1043.730 E(ELEC)=-16626.097 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=52.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.279 E(kin)=36.189 temperature=2.904 | | Etotal =135.140 grad(E)=0.361 E(BOND)=30.638 E(ANGL)=25.891 | | E(DIHE)=5.500 E(IMPR)=16.648 E(VDW )=50.707 E(ELEC)=120.143 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=4.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8850.165 E(kin)=3128.002 temperature=251.050 | | Etotal =-11978.167 grad(E)=23.939 E(BOND)=1182.889 E(ANGL)=827.233 | | E(DIHE)=1495.359 E(IMPR)=167.803 E(VDW )=1103.509 E(ELEC)=-16797.768 | | E(HARM)=0.000 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=40.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8826.635 E(kin)=3119.585 temperature=250.374 | | Etotal =-11946.221 grad(E)=24.033 E(BOND)=1192.150 E(ANGL)=814.215 | | E(DIHE)=1489.845 E(IMPR)=176.919 E(VDW )=1123.979 E(ELEC)=-16794.070 | | E(HARM)=0.000 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=49.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.787 E(kin)=32.863 temperature=2.638 | | Etotal =36.576 grad(E)=0.159 E(BOND)=25.743 E(ANGL)=18.337 | | E(DIHE)=2.918 E(IMPR)=7.308 E(VDW )=7.685 E(ELEC)=23.532 | | E(HARM)=0.000 E(CDIH)=0.695 E(NCS )=0.000 E(NOE )=6.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8704.966 E(kin)=3139.277 temperature=251.955 | | Etotal =-11844.244 grad(E)=24.276 E(BOND)=1207.665 E(ANGL)=827.281 | | E(DIHE)=1491.006 E(IMPR)=187.456 E(VDW )=1070.479 E(ELEC)=-16682.088 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=51.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.038 E(kin)=37.775 temperature=3.032 | | Etotal =133.495 grad(E)=0.353 E(BOND)=31.098 E(ANGL)=25.384 | | E(DIHE)=4.866 E(IMPR)=16.065 E(VDW )=56.257 E(ELEC)=126.797 | | E(HARM)=0.000 E(CDIH)=1.548 E(NCS )=0.000 E(NOE )=5.521 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 497840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8913.311 E(kin)=3110.301 temperature=249.629 | | Etotal =-12023.612 grad(E)=23.809 E(BOND)=1189.568 E(ANGL)=809.604 | | E(DIHE)=1490.754 E(IMPR)=175.716 E(VDW )=1038.006 E(ELEC)=-16778.164 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=47.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8852.092 E(kin)=3121.845 temperature=250.556 | | Etotal =-11973.937 grad(E)=23.978 E(BOND)=1198.920 E(ANGL)=817.981 | | E(DIHE)=1495.104 E(IMPR)=179.830 E(VDW )=1065.011 E(ELEC)=-16783.248 | | E(HARM)=0.000 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=50.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.161 E(kin)=23.858 temperature=1.915 | | Etotal =40.763 grad(E)=0.177 E(BOND)=19.760 E(ANGL)=13.469 | | E(DIHE)=3.683 E(IMPR)=10.930 E(VDW )=40.162 E(ELEC)=24.736 | | E(HARM)=0.000 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=6.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8741.748 E(kin)=3134.919 temperature=251.605 | | Etotal =-11876.667 grad(E)=24.201 E(BOND)=1205.479 E(ANGL)=824.956 | | E(DIHE)=1492.030 E(IMPR)=185.549 E(VDW )=1069.112 E(ELEC)=-16707.378 | | E(HARM)=0.000 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=51.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.280 E(kin)=35.630 temperature=2.860 | | Etotal =130.134 grad(E)=0.344 E(BOND)=28.935 E(ANGL)=23.342 | | E(DIHE)=4.930 E(IMPR)=15.308 E(VDW )=52.750 E(ELEC)=118.869 | | E(HARM)=0.000 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=5.863 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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 4180 SELRPN: 532 atoms have been selected out of 4180 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 4180 SELRPN: 532 atoms have been selected out of 4180 SELRPN: 532 atoms have been selected out of 4180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 62 atoms have been selected out of 4180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : -0.00006 0.00348 0.01054 ang. mom. [amu A/ps] : 55590.05225 -71446.81664 167550.07568 kin. ener. [Kcal/mol] : 0.03078 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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)=-9191.059 E(kin)=2768.422 temperature=222.190 | | Etotal =-11959.481 grad(E)=24.216 E(BOND)=1174.566 E(ANGL)=834.366 | | E(DIHE)=1490.754 E(IMPR)=230.086 E(VDW )=1038.006 E(ELEC)=-16778.164 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=47.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9421.888 E(kin)=2833.945 temperature=227.449 | | Etotal =-12255.833 grad(E)=23.586 E(BOND)=1152.640 E(ANGL)=771.890 | | E(DIHE)=1495.158 E(IMPR)=158.819 E(VDW )=1163.446 E(ELEC)=-17047.682 | | E(HARM)=0.000 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=47.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9316.171 E(kin)=2832.803 temperature=227.357 | | Etotal =-12148.974 grad(E)=23.708 E(BOND)=1165.444 E(ANGL)=778.750 | | E(DIHE)=1498.229 E(IMPR)=178.704 E(VDW )=1084.661 E(ELEC)=-16907.296 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=50.787 | | 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)=79.468 E(kin)=27.043 temperature=2.170 | | Etotal =78.327 grad(E)=0.256 E(BOND)=25.926 E(ANGL)=19.686 | | E(DIHE)=3.224 E(IMPR)=14.140 E(VDW )=31.465 E(ELEC)=87.489 | | E(HARM)=0.000 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=6.312 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 500209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9537.765 E(kin)=2774.622 temperature=222.688 | | Etotal =-12312.387 grad(E)=23.439 E(BOND)=1119.754 E(ANGL)=774.308 | | E(DIHE)=1491.372 E(IMPR)=178.208 E(VDW )=1240.217 E(ELEC)=-17170.673 | | E(HARM)=0.000 E(CDIH)=6.774 E(NCS )=0.000 E(NOE )=47.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9510.313 E(kin)=2816.631 temperature=226.060 | | Etotal =-12326.944 grad(E)=23.284 E(BOND)=1142.753 E(ANGL)=757.783 | | E(DIHE)=1494.836 E(IMPR)=175.081 E(VDW )=1173.230 E(ELEC)=-17123.100 | | E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=50.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.422 E(kin)=26.804 temperature=2.151 | | Etotal =36.113 grad(E)=0.226 E(BOND)=24.122 E(ANGL)=18.296 | | E(DIHE)=5.712 E(IMPR)=9.295 E(VDW )=29.961 E(ELEC)=47.098 | | E(HARM)=0.000 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=4.850 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9413.242 E(kin)=2824.717 temperature=226.708 | | Etotal =-12237.959 grad(E)=23.496 E(BOND)=1154.099 E(ANGL)=768.267 | | E(DIHE)=1496.532 E(IMPR)=176.892 E(VDW )=1128.945 E(ELEC)=-17015.198 | | E(HARM)=0.000 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=50.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.574 E(kin)=28.112 temperature=2.256 | | Etotal =107.879 grad(E)=0.321 E(BOND)=27.490 E(ANGL)=21.703 | | E(DIHE)=4.938 E(IMPR)=12.102 E(VDW )=53.898 E(ELEC)=128.759 | | E(HARM)=0.000 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=5.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9580.774 E(kin)=2835.334 temperature=227.561 | | Etotal =-12416.108 grad(E)=23.154 E(BOND)=1125.152 E(ANGL)=762.116 | | E(DIHE)=1498.530 E(IMPR)=163.352 E(VDW )=1138.955 E(ELEC)=-17159.070 | | E(HARM)=0.000 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=53.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9559.172 E(kin)=2810.578 temperature=225.574 | | Etotal =-12369.750 grad(E)=23.162 E(BOND)=1141.836 E(ANGL)=752.486 | | E(DIHE)=1491.340 E(IMPR)=172.670 E(VDW )=1168.230 E(ELEC)=-17150.050 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=51.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.160 E(kin)=22.333 temperature=1.792 | | Etotal =29.504 grad(E)=0.238 E(BOND)=24.101 E(ANGL)=13.864 | | E(DIHE)=4.518 E(IMPR)=7.721 E(VDW )=32.402 E(ELEC)=24.575 | | E(HARM)=0.000 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=2.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9461.885 E(kin)=2820.004 temperature=226.330 | | Etotal =-12281.889 grad(E)=23.385 E(BOND)=1150.011 E(ANGL)=763.006 | | E(DIHE)=1494.801 E(IMPR)=175.485 E(VDW )=1142.040 E(ELEC)=-17060.149 | | E(HARM)=0.000 E(CDIH)=2.178 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 150 steps ----------------------- | E(kin)+E(total)=117.357 E(kin)=27.158 temperature=2.180 | | Etotal =109.126 grad(E)=0.335 E(BOND)=27.034 E(ANGL)=20.819 | | E(DIHE)=5.390 E(IMPR)=11.021 E(VDW )=51.279 E(ELEC)=123.673 | | E(HARM)=0.000 E(CDIH)=1.500 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 | ------------------------------------------------------------------------------- NBONDS: found 500992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9575.617 E(kin)=2806.999 temperature=225.286 | | Etotal =-12382.616 grad(E)=23.067 E(BOND)=1121.834 E(ANGL)=766.514 | | E(DIHE)=1479.625 E(IMPR)=182.519 E(VDW )=1152.811 E(ELEC)=-17132.321 | | E(HARM)=0.000 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=44.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9583.258 E(kin)=2801.858 temperature=224.874 | | Etotal =-12385.116 grad(E)=23.105 E(BOND)=1144.101 E(ANGL)=751.447 | | E(DIHE)=1484.280 E(IMPR)=170.173 E(VDW )=1138.382 E(ELEC)=-17128.956 | | E(HARM)=0.000 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=53.474 | | 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)=15.416 E(kin)=21.925 temperature=1.760 | | Etotal =24.617 grad(E)=0.141 E(BOND)=20.066 E(ANGL)=12.940 | | E(DIHE)=8.612 E(IMPR)=8.026 E(VDW )=15.053 E(ELEC)=28.281 | | E(HARM)=0.000 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=4.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9492.228 E(kin)=2815.468 temperature=225.966 | | Etotal =-12307.696 grad(E)=23.315 E(BOND)=1148.534 E(ANGL)=760.116 | | E(DIHE)=1492.171 E(IMPR)=174.157 E(VDW )=1141.125 E(ELEC)=-17077.351 | | E(HARM)=0.000 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=51.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.678 E(kin)=27.112 temperature=2.176 | | Etotal =105.266 grad(E)=0.323 E(BOND)=25.600 E(ANGL)=19.799 | | E(DIHE)=7.816 E(IMPR)=10.607 E(VDW )=45.070 E(ELEC)=112.067 | | E(HARM)=0.000 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=4.834 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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 4180 SELRPN: 532 atoms have been selected out of 4180 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 4180 SELRPN: 532 atoms have been selected out of 4180 SELRPN: 532 atoms have been selected out of 4180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 62 atoms have been selected out of 4180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : 0.05463 0.01528 -0.00100 ang. mom. [amu A/ps] : -29556.04613 66249.71665 -96222.30394 kin. ener. [Kcal/mol] : 0.80396 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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)=-9839.765 E(kin)=2519.660 temperature=202.225 | | Etotal =-12359.425 grad(E)=23.178 E(BOND)=1108.413 E(ANGL)=790.319 | | E(DIHE)=1479.625 E(IMPR)=195.325 E(VDW )=1152.811 E(ELEC)=-17132.321 | | E(HARM)=0.000 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=44.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10212.447 E(kin)=2481.118 temperature=199.132 | | Etotal =-12693.565 grad(E)=22.454 E(BOND)=1064.511 E(ANGL)=710.290 | | E(DIHE)=1492.870 E(IMPR)=156.048 E(VDW )=1177.729 E(ELEC)=-17353.501 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=56.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10072.730 E(kin)=2537.020 temperature=203.618 | | Etotal =-12609.750 grad(E)=22.376 E(BOND)=1098.635 E(ANGL)=697.584 | | E(DIHE)=1484.855 E(IMPR)=170.978 E(VDW )=1155.226 E(ELEC)=-17272.099 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=52.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.429 E(kin)=30.647 temperature=2.460 | | Etotal =109.819 grad(E)=0.375 E(BOND)=20.733 E(ANGL)=28.319 | | E(DIHE)=5.200 E(IMPR)=10.792 E(VDW )=16.494 E(ELEC)=84.569 | | E(HARM)=0.000 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=5.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10298.035 E(kin)=2497.477 temperature=200.445 | | Etotal =-12795.512 grad(E)=21.985 E(BOND)=1036.566 E(ANGL)=690.019 | | E(DIHE)=1492.519 E(IMPR)=162.668 E(VDW )=1253.766 E(ELEC)=-17482.043 | | E(HARM)=0.000 E(CDIH)=5.222 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10257.235 E(kin)=2502.669 temperature=200.861 | | Etotal =-12759.903 grad(E)=21.947 E(BOND)=1073.819 E(ANGL)=678.265 | | E(DIHE)=1493.846 E(IMPR)=158.199 E(VDW )=1242.019 E(ELEC)=-17460.117 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=51.828 | | 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)=24.988 E(kin)=16.939 temperature=1.360 | | Etotal =30.156 grad(E)=0.288 E(BOND)=20.144 E(ANGL)=15.436 | | E(DIHE)=4.668 E(IMPR)=9.295 E(VDW )=26.732 E(ELEC)=48.785 | | E(HARM)=0.000 E(CDIH)=1.465 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)=-10164.982 E(kin)=2519.844 temperature=202.240 | | Etotal =-12684.827 grad(E)=22.162 E(BOND)=1086.227 E(ANGL)=687.925 | | E(DIHE)=1489.350 E(IMPR)=164.589 E(VDW )=1198.623 E(ELEC)=-17366.108 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=52.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.186 E(kin)=30.135 temperature=2.419 | | Etotal =110.097 grad(E)=0.397 E(BOND)=23.912 E(ANGL)=24.767 | | E(DIHE)=6.680 E(IMPR)=11.927 E(VDW )=48.750 E(ELEC)=116.635 | | E(HARM)=0.000 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=4.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10367.098 E(kin)=2534.636 temperature=203.427 | | Etotal =-12901.734 grad(E)=21.418 E(BOND)=1030.975 E(ANGL)=652.664 | | E(DIHE)=1490.660 E(IMPR)=152.380 E(VDW )=1228.035 E(ELEC)=-17520.474 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=61.884 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10339.469 E(kin)=2500.804 temperature=200.712 | | Etotal =-12840.273 grad(E)=21.742 E(BOND)=1072.277 E(ANGL)=660.140 | | E(DIHE)=1490.126 E(IMPR)=160.427 E(VDW )=1264.590 E(ELEC)=-17540.942 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=50.787 | | 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)=20.095 E(kin)=19.586 temperature=1.572 | | Etotal =26.454 grad(E)=0.270 E(BOND)=20.739 E(ANGL)=13.246 | | E(DIHE)=3.337 E(IMPR)=8.491 E(VDW )=21.516 E(ELEC)=20.497 | | E(HARM)=0.000 E(CDIH)=1.034 E(NCS )=0.000 E(NOE )=4.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10223.145 E(kin)=2513.498 temperature=201.730 | | Etotal =-12736.642 grad(E)=22.022 E(BOND)=1081.577 E(ANGL)=678.663 | | E(DIHE)=1489.609 E(IMPR)=163.202 E(VDW )=1220.612 E(ELEC)=-17424.386 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=51.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.262 E(kin)=28.528 temperature=2.290 | | Etotal =116.978 grad(E)=0.411 E(BOND)=23.828 E(ANGL)=25.278 | | E(DIHE)=5.796 E(IMPR)=11.078 E(VDW )=52.017 E(ELEC)=126.498 | | E(HARM)=0.000 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=4.555 | | 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 505477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10379.007 E(kin)=2474.404 temperature=198.593 | | Etotal =-12853.410 grad(E)=21.856 E(BOND)=1047.486 E(ANGL)=714.694 | | E(DIHE)=1478.466 E(IMPR)=168.665 E(VDW )=1269.930 E(ELEC)=-17573.648 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=39.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10382.717 E(kin)=2492.555 temperature=200.050 | | Etotal =-12875.272 grad(E)=21.613 E(BOND)=1068.812 E(ANGL)=666.012 | | E(DIHE)=1493.359 E(IMPR)=155.079 E(VDW )=1248.624 E(ELEC)=-17558.978 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=49.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.110 E(kin)=13.345 temperature=1.071 | | Etotal =13.191 grad(E)=0.130 E(BOND)=16.583 E(ANGL)=15.816 | | E(DIHE)=4.461 E(IMPR)=6.788 E(VDW )=24.124 E(ELEC)=32.773 | | E(HARM)=0.000 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=6.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10263.038 E(kin)=2508.262 temperature=201.310 | | Etotal =-12771.300 grad(E)=21.920 E(BOND)=1078.386 E(ANGL)=675.500 | | E(DIHE)=1490.546 E(IMPR)=161.171 E(VDW )=1227.615 E(ELEC)=-17458.034 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=51.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.290 E(kin)=27.150 temperature=2.179 | | Etotal =117.940 grad(E)=0.403 E(BOND)=22.916 E(ANGL)=23.912 | | E(DIHE)=5.728 E(IMPR)=10.767 E(VDW )=48.186 E(ELEC)=125.166 | | E(HARM)=0.000 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=5.079 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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 4180 SELRPN: 532 atoms have been selected out of 4180 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 4180 SELRPN: 532 atoms have been selected out of 4180 SELRPN: 532 atoms have been selected out of 4180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 62 atoms have been selected out of 4180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : 0.00583 -0.01092 0.02084 ang. mom. [amu A/ps] :-114221.67424 -29083.97396-100394.06628 kin. ener. [Kcal/mol] : 0.14668 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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)=-10681.307 E(kin)=2152.698 temperature=172.773 | | Etotal =-12834.005 grad(E)=21.950 E(BOND)=1036.360 E(ANGL)=739.816 | | E(DIHE)=1478.466 E(IMPR)=174.074 E(VDW )=1269.930 E(ELEC)=-17573.648 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=39.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11005.964 E(kin)=2194.305 temperature=176.112 | | Etotal =-13200.269 grad(E)=20.784 E(BOND)=1001.800 E(ANGL)=622.778 | | E(DIHE)=1487.705 E(IMPR)=160.570 E(VDW )=1194.277 E(ELEC)=-17719.621 | | E(HARM)=0.000 E(CDIH)=0.344 E(NCS )=0.000 E(NOE )=51.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10873.298 E(kin)=2220.906 temperature=178.247 | | Etotal =-13094.204 grad(E)=21.058 E(BOND)=1023.653 E(ANGL)=635.416 | | E(DIHE)=1498.734 E(IMPR)=157.222 E(VDW )=1226.165 E(ELEC)=-17683.705 | | E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=46.452 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.378 E(kin)=24.300 temperature=1.950 | | Etotal =90.536 grad(E)=0.294 E(BOND)=18.918 E(ANGL)=29.636 | | E(DIHE)=7.758 E(IMPR)=9.069 E(VDW )=26.940 E(ELEC)=33.597 | | E(HARM)=0.000 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=3.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11061.548 E(kin)=2204.679 temperature=176.945 | | Etotal =-13266.226 grad(E)=20.556 E(BOND)=982.288 E(ANGL)=609.848 | | E(DIHE)=1479.962 E(IMPR)=155.136 E(VDW )=1264.465 E(ELEC)=-17807.593 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=47.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11042.779 E(kin)=2187.248 temperature=175.546 | | Etotal =-13230.027 grad(E)=20.653 E(BOND)=1003.395 E(ANGL)=607.486 | | E(DIHE)=1484.500 E(IMPR)=159.948 E(VDW )=1249.997 E(ELEC)=-17788.077 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=50.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.538 E(kin)=15.732 temperature=1.263 | | Etotal =15.508 grad(E)=0.170 E(BOND)=17.643 E(ANGL)=12.486 | | E(DIHE)=4.575 E(IMPR)=5.785 E(VDW )=19.143 E(ELEC)=27.033 | | E(HARM)=0.000 E(CDIH)=1.168 E(NCS )=0.000 E(NOE )=2.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10958.039 E(kin)=2204.077 temperature=176.897 | | Etotal =-13162.116 grad(E)=20.855 E(BOND)=1013.524 E(ANGL)=621.451 | | E(DIHE)=1491.617 E(IMPR)=158.585 E(VDW )=1238.081 E(ELEC)=-17735.891 | | E(HARM)=0.000 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=48.475 | | 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 100 steps ----------------------- | E(kin)+E(total)=111.701 E(kin)=26.499 temperature=2.127 | | Etotal =93.972 grad(E)=0.314 E(BOND)=20.909 E(ANGL)=26.685 | | E(DIHE)=9.550 E(IMPR)=7.727 E(VDW )=26.232 E(ELEC)=60.441 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=3.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11109.487 E(kin)=2178.424 temperature=174.838 | | Etotal =-13287.911 grad(E)=20.676 E(BOND)=979.462 E(ANGL)=613.608 | | E(DIHE)=1488.757 E(IMPR)=160.735 E(VDW )=1351.222 E(ELEC)=-17937.894 | | E(HARM)=0.000 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=54.594 | | 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)=-11091.172 E(kin)=2185.928 temperature=175.440 | | Etotal =-13277.100 grad(E)=20.531 E(BOND)=1001.037 E(ANGL)=607.395 | | E(DIHE)=1490.380 E(IMPR)=155.982 E(VDW )=1299.227 E(ELEC)=-17883.651 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=50.470 | | 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)=12.215 E(kin)=11.125 temperature=0.893 | | Etotal =14.704 grad(E)=0.126 E(BOND)=17.612 E(ANGL)=7.865 | | E(DIHE)=5.913 E(IMPR)=5.442 E(VDW )=24.453 E(ELEC)=40.641 | | E(HARM)=0.000 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=4.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11002.417 E(kin)=2198.027 temperature=176.411 | | Etotal =-13200.444 grad(E)=20.747 E(BOND)=1009.362 E(ANGL)=616.766 | | E(DIHE)=1491.205 E(IMPR)=157.717 E(VDW )=1258.463 E(ELEC)=-17785.144 | | E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=49.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.935 E(kin)=24.137 temperature=1.937 | | Etotal =94.325 grad(E)=0.307 E(BOND)=20.724 E(ANGL)=23.222 | | E(DIHE)=8.532 E(IMPR)=7.154 E(VDW )=38.586 E(ELEC)=88.532 | | E(HARM)=0.000 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=3.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11140.719 E(kin)=2163.023 temperature=173.602 | | Etotal =-13303.742 grad(E)=20.449 E(BOND)=1006.451 E(ANGL)=635.161 | | E(DIHE)=1481.472 E(IMPR)=144.421 E(VDW )=1322.473 E(ELEC)=-17950.291 | | E(HARM)=0.000 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=54.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11130.153 E(kin)=2183.810 temperature=175.270 | | Etotal =-13313.963 grad(E)=20.430 E(BOND)=1003.339 E(ANGL)=609.112 | | E(DIHE)=1483.417 E(IMPR)=156.180 E(VDW )=1310.948 E(ELEC)=-17930.026 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=51.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.545 E(kin)=15.288 temperature=1.227 | | Etotal =15.811 grad(E)=0.215 E(BOND)=19.522 E(ANGL)=15.598 | | E(DIHE)=4.874 E(IMPR)=6.842 E(VDW )=33.081 E(ELEC)=34.189 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=5.335 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11034.351 E(kin)=2194.473 temperature=176.126 | | Etotal =-13228.824 grad(E)=20.668 E(BOND)=1007.856 E(ANGL)=614.852 | | E(DIHE)=1489.258 E(IMPR)=157.333 E(VDW )=1271.584 E(ELEC)=-17821.365 | | E(HARM)=0.000 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=49.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.939 E(kin)=23.093 temperature=1.853 | | Etotal =95.665 grad(E)=0.318 E(BOND)=20.596 E(ANGL)=21.823 | | E(DIHE)=8.480 E(IMPR)=7.109 E(VDW )=43.667 E(ELEC)=100.530 | | E(HARM)=0.000 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=4.409 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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 4180 SELRPN: 532 atoms have been selected out of 4180 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 4180 SELRPN: 532 atoms have been selected out of 4180 SELRPN: 532 atoms have been selected out of 4180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 62 atoms have been selected out of 4180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : 0.00420 0.00006 -0.01331 ang. mom. [amu A/ps] : 94005.75410 66270.64147 134403.08677 kin. ener. [Kcal/mol] : 0.04869 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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)=-11346.860 E(kin)=1935.294 temperature=155.324 | | Etotal =-13282.154 grad(E)=20.594 E(BOND)=999.981 E(ANGL)=657.502 | | E(DIHE)=1481.472 E(IMPR)=150.137 E(VDW )=1322.473 E(ELEC)=-17950.291 | | E(HARM)=0.000 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=54.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11733.690 E(kin)=1882.741 temperature=151.107 | | Etotal =-13616.431 grad(E)=19.303 E(BOND)=930.369 E(ANGL)=555.234 | | E(DIHE)=1488.085 E(IMPR)=152.141 E(VDW )=1337.037 E(ELEC)=-18134.877 | | E(HARM)=0.000 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=53.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11596.557 E(kin)=1915.244 temperature=153.715 | | Etotal =-13511.801 grad(E)=19.463 E(BOND)=960.249 E(ANGL)=565.116 | | E(DIHE)=1483.816 E(IMPR)=149.751 E(VDW )=1308.312 E(ELEC)=-18033.221 | | E(HARM)=0.000 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=52.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.188 E(kin)=28.476 temperature=2.285 | | Etotal =85.910 grad(E)=0.330 E(BOND)=23.837 E(ANGL)=21.423 | | E(DIHE)=3.685 E(IMPR)=6.657 E(VDW )=31.275 E(ELEC)=82.934 | | E(HARM)=0.000 E(CDIH)=0.588 E(NCS )=0.000 E(NOE )=4.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11839.957 E(kin)=1902.839 temperature=152.720 | | Etotal =-13742.795 grad(E)=18.963 E(BOND)=907.249 E(ANGL)=568.940 | | E(DIHE)=1480.065 E(IMPR)=132.133 E(VDW )=1395.273 E(ELEC)=-18273.284 | | E(HARM)=0.000 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=45.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11779.385 E(kin)=1882.374 temperature=151.077 | | Etotal =-13661.759 grad(E)=19.032 E(BOND)=944.204 E(ANGL)=545.049 | | E(DIHE)=1483.879 E(IMPR)=143.419 E(VDW )=1379.945 E(ELEC)=-18213.341 | | E(HARM)=0.000 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=53.110 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.469 E(kin)=13.322 temperature=1.069 | | Etotal =34.394 grad(E)=0.174 E(BOND)=19.566 E(ANGL)=11.661 | | E(DIHE)=3.192 E(IMPR)=4.677 E(VDW )=19.800 E(ELEC)=45.670 | | E(HARM)=0.000 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=5.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11687.971 E(kin)=1898.809 temperature=152.396 | | Etotal =-13586.780 grad(E)=19.247 E(BOND)=952.226 E(ANGL)=555.082 | | E(DIHE)=1483.848 E(IMPR)=146.585 E(VDW )=1344.129 E(ELEC)=-18123.281 | | E(HARM)=0.000 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=52.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.662 E(kin)=27.646 temperature=2.219 | | Etotal =99.517 grad(E)=0.341 E(BOND)=23.236 E(ANGL)=19.953 | | E(DIHE)=3.447 E(IMPR)=6.567 E(VDW )=44.361 E(ELEC)=112.218 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=4.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11870.032 E(kin)=1867.995 temperature=149.923 | | Etotal =-13738.027 grad(E)=18.531 E(BOND)=904.574 E(ANGL)=556.307 | | E(DIHE)=1487.474 E(IMPR)=141.135 E(VDW )=1297.191 E(ELEC)=-18176.547 | | E(HARM)=0.000 E(CDIH)=0.461 E(NCS )=0.000 E(NOE )=51.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11851.872 E(kin)=1871.512 temperature=150.205 | | Etotal =-13723.384 grad(E)=18.830 E(BOND)=935.462 E(ANGL)=545.802 | | E(DIHE)=1484.696 E(IMPR)=140.730 E(VDW )=1369.844 E(ELEC)=-18253.130 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=50.872 | | 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)=11.277 E(kin)=14.829 temperature=1.190 | | Etotal =18.279 grad(E)=0.150 E(BOND)=19.173 E(ANGL)=9.461 | | E(DIHE)=4.545 E(IMPR)=4.235 E(VDW )=35.741 E(ELEC)=35.041 | | E(HARM)=0.000 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=3.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11742.605 E(kin)=1889.710 temperature=151.666 | | Etotal =-13632.315 grad(E)=19.108 E(BOND)=946.638 E(ANGL)=551.989 | | E(DIHE)=1484.130 E(IMPR)=144.633 E(VDW )=1352.700 E(ELEC)=-18166.564 | | E(HARM)=0.000 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=52.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.372 E(kin)=27.357 temperature=2.196 | | Etotal =104.214 grad(E)=0.352 E(BOND)=23.344 E(ANGL)=17.731 | | E(DIHE)=3.869 E(IMPR)=6.507 E(VDW )=43.413 E(ELEC)=112.032 | | E(HARM)=0.000 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=4.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11872.460 E(kin)=1883.737 temperature=151.187 | | Etotal =-13756.198 grad(E)=18.728 E(BOND)=934.951 E(ANGL)=550.139 | | E(DIHE)=1479.081 E(IMPR)=134.531 E(VDW )=1378.991 E(ELEC)=-18276.816 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=40.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11856.079 E(kin)=1869.881 temperature=150.075 | | Etotal =-13725.961 grad(E)=18.795 E(BOND)=939.736 E(ANGL)=540.650 | | E(DIHE)=1491.150 E(IMPR)=137.690 E(VDW )=1349.130 E(ELEC)=-18231.879 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=45.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.239 E(kin)=12.000 temperature=0.963 | | Etotal =14.664 grad(E)=0.123 E(BOND)=18.754 E(ANGL)=14.058 | | E(DIHE)=7.099 E(IMPR)=4.555 E(VDW )=32.191 E(ELEC)=42.699 | | E(HARM)=0.000 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=2.476 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11770.973 E(kin)=1884.753 temperature=151.268 | | Etotal =-13655.726 grad(E)=19.030 E(BOND)=944.913 E(ANGL)=549.154 | | E(DIHE)=1485.885 E(IMPR)=142.897 E(VDW )=1351.808 E(ELEC)=-18182.893 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=50.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.247 E(kin)=25.904 temperature=2.079 | | Etotal =99.214 grad(E)=0.339 E(BOND)=22.485 E(ANGL)=17.587 | | E(DIHE)=5.750 E(IMPR)=6.781 E(VDW )=40.926 E(ELEC)=103.291 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=4.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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 4180 SELRPN: 532 atoms have been selected out of 4180 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 4180 SELRPN: 532 atoms have been selected out of 4180 SELRPN: 532 atoms have been selected out of 4180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 62 atoms have been selected out of 4180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : -0.01053 -0.00392 0.00275 ang. mom. [amu A/ps] : -63075.88174 -27560.58811 -10549.67133 kin. ener. [Kcal/mol] : 0.03340 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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)=-12194.204 E(kin)=1538.267 temperature=123.460 | | Etotal =-13732.472 grad(E)=18.887 E(BOND)=934.951 E(ANGL)=571.077 | | E(DIHE)=1479.081 E(IMPR)=137.319 E(VDW )=1378.991 E(ELEC)=-18276.816 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=40.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12491.197 E(kin)=1587.399 temperature=127.403 | | Etotal =-14078.596 grad(E)=17.317 E(BOND)=878.016 E(ANGL)=490.104 | | E(DIHE)=1487.189 E(IMPR)=123.533 E(VDW )=1375.697 E(ELEC)=-18491.865 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=54.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12369.882 E(kin)=1594.352 temperature=127.961 | | Etotal =-13964.234 grad(E)=17.878 E(BOND)=886.520 E(ANGL)=510.883 | | E(DIHE)=1487.815 E(IMPR)=130.592 E(VDW )=1341.068 E(ELEC)=-18369.905 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=45.922 | | 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)=94.391 E(kin)=19.499 temperature=1.565 | | Etotal =83.524 grad(E)=0.299 E(BOND)=20.119 E(ANGL)=18.998 | | E(DIHE)=4.359 E(IMPR)=6.045 E(VDW )=13.749 E(ELEC)=62.760 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=4.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12554.114 E(kin)=1558.003 temperature=125.044 | | Etotal =-14112.117 grad(E)=17.438 E(BOND)=887.034 E(ANGL)=497.570 | | E(DIHE)=1480.115 E(IMPR)=129.909 E(VDW )=1568.298 E(ELEC)=-18722.898 | | E(HARM)=0.000 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=46.784 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12529.803 E(kin)=1564.660 temperature=125.578 | | Etotal =-14094.462 grad(E)=17.453 E(BOND)=876.003 E(ANGL)=493.280 | | E(DIHE)=1483.040 E(IMPR)=126.854 E(VDW )=1483.499 E(ELEC)=-18609.959 | | E(HARM)=0.000 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=51.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.727 E(kin)=8.969 temperature=0.720 | | Etotal =20.451 grad(E)=0.145 E(BOND)=12.919 E(ANGL)=11.887 | | E(DIHE)=3.544 E(IMPR)=5.201 E(VDW )=57.226 E(ELEC)=68.326 | | E(HARM)=0.000 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=2.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12449.842 E(kin)=1579.506 temperature=126.769 | | Etotal =-14029.348 grad(E)=17.666 E(BOND)=881.261 E(ANGL)=502.082 | | E(DIHE)=1485.427 E(IMPR)=128.723 E(VDW )=1412.284 E(ELEC)=-18489.932 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=48.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=105.182 E(kin)=21.231 temperature=1.704 | | Etotal =89.090 grad(E)=0.317 E(BOND)=17.706 E(ANGL)=18.126 | | E(DIHE)=4.635 E(IMPR)=5.940 E(VDW )=82.484 E(ELEC)=136.785 | | E(HARM)=0.000 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=4.413 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 514092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12570.898 E(kin)=1552.701 temperature=124.618 | | Etotal =-14123.599 grad(E)=17.267 E(BOND)=895.245 E(ANGL)=477.556 | | E(DIHE)=1487.478 E(IMPR)=130.083 E(VDW )=1464.135 E(ELEC)=-18633.614 | | E(HARM)=0.000 E(CDIH)=1.083 E(NCS )=0.000 E(NOE )=54.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12562.585 E(kin)=1559.296 temperature=125.147 | | Etotal =-14121.881 grad(E)=17.350 E(BOND)=873.651 E(ANGL)=489.117 | | E(DIHE)=1484.291 E(IMPR)=124.712 E(VDW )=1511.186 E(ELEC)=-18656.305 | | E(HARM)=0.000 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=49.713 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.116 E(kin)=8.224 temperature=0.660 | | Etotal =10.272 grad(E)=0.118 E(BOND)=17.120 E(ANGL)=10.750 | | E(DIHE)=2.713 E(IMPR)=4.329 E(VDW )=31.384 E(ELEC)=34.213 | | E(HARM)=0.000 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=2.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12487.423 E(kin)=1572.769 temperature=126.229 | | Etotal =-14060.192 grad(E)=17.560 E(BOND)=878.724 E(ANGL)=497.760 | | E(DIHE)=1485.049 E(IMPR)=127.386 E(VDW )=1445.251 E(ELEC)=-18545.390 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=48.894 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=101.080 E(kin)=20.342 temperature=1.633 | | Etotal =85.025 grad(E)=0.306 E(BOND)=17.876 E(ANGL)=17.173 | | E(DIHE)=4.131 E(IMPR)=5.774 E(VDW )=83.891 E(ELEC)=137.894 | | E(HARM)=0.000 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=3.926 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 516241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12584.420 E(kin)=1552.265 temperature=124.583 | | Etotal =-14136.686 grad(E)=17.419 E(BOND)=901.375 E(ANGL)=476.062 | | E(DIHE)=1495.959 E(IMPR)=120.175 E(VDW )=1493.342 E(ELEC)=-18681.826 | | E(HARM)=0.000 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=56.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12570.828 E(kin)=1559.366 temperature=125.153 | | Etotal =-14130.194 grad(E)=17.321 E(BOND)=871.907 E(ANGL)=481.613 | | E(DIHE)=1490.866 E(IMPR)=128.241 E(VDW )=1447.729 E(ELEC)=-18604.363 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=51.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.921 E(kin)=8.311 temperature=0.667 | | Etotal =11.161 grad(E)=0.097 E(BOND)=15.320 E(ANGL)=10.464 | | E(DIHE)=3.690 E(IMPR)=5.207 E(VDW )=20.049 E(ELEC)=27.237 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=4.029 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12508.274 E(kin)=1569.418 temperature=125.960 | | Etotal =-14077.693 grad(E)=17.501 E(BOND)=877.020 E(ANGL)=493.723 | | E(DIHE)=1486.503 E(IMPR)=127.600 E(VDW )=1445.871 E(ELEC)=-18560.133 | | E(HARM)=0.000 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=49.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.758 E(kin)=19.008 temperature=1.526 | | Etotal =79.824 grad(E)=0.289 E(BOND)=17.523 E(ANGL)=17.247 | | E(DIHE)=4.748 E(IMPR)=5.650 E(VDW )=73.348 E(ELEC)=122.876 | | E(HARM)=0.000 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=4.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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 4180 SELRPN: 532 atoms have been selected out of 4180 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 4180 SELRPN: 532 atoms have been selected out of 4180 SELRPN: 532 atoms have been selected out of 4180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 62 atoms have been selected out of 4180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : 0.02275 0.00202 0.00243 ang. mom. [amu A/ps] : 2947.89895 -19457.55044 -16620.89164 kin. ener. [Kcal/mol] : 0.13175 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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)=-12905.079 E(kin)=1216.008 temperature=97.595 | | Etotal =-14121.087 grad(E)=17.519 E(BOND)=901.375 E(ANGL)=491.661 | | E(DIHE)=1495.959 E(IMPR)=120.175 E(VDW )=1493.342 E(ELEC)=-18681.826 | | E(HARM)=0.000 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=56.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13205.738 E(kin)=1263.389 temperature=101.398 | | Etotal =-14469.126 grad(E)=15.936 E(BOND)=842.731 E(ANGL)=426.557 | | E(DIHE)=1488.618 E(IMPR)=128.226 E(VDW )=1509.200 E(ELEC)=-18913.132 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=47.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13084.938 E(kin)=1283.338 temperature=102.999 | | Etotal =-14368.276 grad(E)=16.336 E(BOND)=827.344 E(ANGL)=450.283 | | E(DIHE)=1487.060 E(IMPR)=122.111 E(VDW )=1458.056 E(ELEC)=-18764.039 | | E(HARM)=0.000 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=49.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.554 E(kin)=19.947 temperature=1.601 | | Etotal =81.856 grad(E)=0.315 E(BOND)=23.369 E(ANGL)=15.514 | | E(DIHE)=3.539 E(IMPR)=4.792 E(VDW )=34.439 E(ELEC)=89.116 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=5.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13283.332 E(kin)=1249.013 temperature=100.244 | | Etotal =-14532.345 grad(E)=15.890 E(BOND)=824.535 E(ANGL)=427.049 | | E(DIHE)=1480.791 E(IMPR)=125.190 E(VDW )=1577.434 E(ELEC)=-19018.394 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=48.576 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13249.987 E(kin)=1255.307 temperature=100.750 | | Etotal =-14505.294 grad(E)=15.848 E(BOND)=815.264 E(ANGL)=434.233 | | E(DIHE)=1482.380 E(IMPR)=119.530 E(VDW )=1567.434 E(ELEC)=-18976.866 | | E(HARM)=0.000 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=50.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.764 E(kin)=10.802 temperature=0.867 | | Etotal =18.374 grad(E)=0.141 E(BOND)=22.794 E(ANGL)=10.986 | | E(DIHE)=3.417 E(IMPR)=5.367 E(VDW )=22.361 E(ELEC)=41.547 | | E(HARM)=0.000 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=3.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13167.463 E(kin)=1269.323 temperature=101.874 | | Etotal =-14436.785 grad(E)=16.092 E(BOND)=821.304 E(ANGL)=442.258 | | E(DIHE)=1484.720 E(IMPR)=120.821 E(VDW )=1512.745 E(ELEC)=-18870.453 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=49.936 | | 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 100 steps ----------------------- | E(kin)+E(total)=106.950 E(kin)=21.301 temperature=1.710 | | Etotal =90.623 grad(E)=0.345 E(BOND)=23.861 E(ANGL)=15.655 | | E(DIHE)=4.192 E(IMPR)=5.249 E(VDW )=61.919 E(ELEC)=127.113 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=4.566 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 519085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13247.644 E(kin)=1257.750 temperature=100.946 | | Etotal =-14505.394 grad(E)=15.842 E(BOND)=811.475 E(ANGL)=446.551 | | E(DIHE)=1478.552 E(IMPR)=106.905 E(VDW )=1540.336 E(ELEC)=-18943.508 | | E(HARM)=0.000 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=51.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13276.478 E(kin)=1241.591 temperature=99.649 | | Etotal =-14518.069 grad(E)=15.759 E(BOND)=811.777 E(ANGL)=433.331 | | E(DIHE)=1485.535 E(IMPR)=115.105 E(VDW )=1560.881 E(ELEC)=-18976.607 | | E(HARM)=0.000 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=50.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.034 E(kin)=9.918 temperature=0.796 | | Etotal =20.300 grad(E)=0.151 E(BOND)=22.561 E(ANGL)=7.473 | | E(DIHE)=4.053 E(IMPR)=4.147 E(VDW )=18.012 E(ELEC)=34.920 | | E(HARM)=0.000 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=2.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13203.801 E(kin)=1260.079 temperature=101.132 | | Etotal =-14463.880 grad(E)=15.981 E(BOND)=818.129 E(ANGL)=439.282 | | E(DIHE)=1484.992 E(IMPR)=118.915 E(VDW )=1528.790 E(ELEC)=-18905.838 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=50.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=101.746 E(kin)=22.498 temperature=1.806 | | Etotal =84.146 grad(E)=0.334 E(BOND)=23.862 E(ANGL)=14.132 | | E(DIHE)=4.164 E(IMPR)=5.600 E(VDW )=56.383 E(ELEC)=116.972 | | E(HARM)=0.000 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=3.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13262.498 E(kin)=1253.388 temperature=100.595 | | Etotal =-14515.886 grad(E)=15.702 E(BOND)=815.497 E(ANGL)=430.069 | | E(DIHE)=1477.104 E(IMPR)=111.885 E(VDW )=1552.601 E(ELEC)=-18955.457 | | E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=49.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13260.609 E(kin)=1247.611 temperature=100.132 | | Etotal =-14508.220 grad(E)=15.808 E(BOND)=810.877 E(ANGL)=431.639 | | E(DIHE)=1478.481 E(IMPR)=116.921 E(VDW )=1526.622 E(ELEC)=-18923.277 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=48.382 | | 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)=4.323 E(kin)=7.396 temperature=0.594 | | Etotal =6.954 grad(E)=0.104 E(BOND)=22.301 E(ANGL)=8.584 | | E(DIHE)=2.061 E(IMPR)=3.244 E(VDW )=23.130 E(ELEC)=32.669 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=2.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13218.003 E(kin)=1256.962 temperature=100.882 | | Etotal =-14474.965 grad(E)=15.938 E(BOND)=816.316 E(ANGL)=437.371 | | E(DIHE)=1483.364 E(IMPR)=118.417 E(VDW )=1528.248 E(ELEC)=-18910.197 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=49.713 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=91.509 E(kin)=20.553 temperature=1.650 | | Etotal =75.440 grad(E)=0.303 E(BOND)=23.690 E(ANGL)=13.385 | | E(DIHE)=4.692 E(IMPR)=5.186 E(VDW )=50.189 E(ELEC)=102.887 | | E(HARM)=0.000 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=3.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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 4180 SELRPN: 532 atoms have been selected out of 4180 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 4180 SELRPN: 532 atoms have been selected out of 4180 SELRPN: 532 atoms have been selected out of 4180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 62 atoms have been selected out of 4180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : -0.00078 0.01421 -0.00722 ang. mom. [amu A/ps] : -54896.44665 125208.88890 27722.26935 kin. ener. [Kcal/mol] : 0.06363 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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)=-13576.537 E(kin)=939.348 temperature=75.391 | | Etotal =-14515.886 grad(E)=15.702 E(BOND)=815.497 E(ANGL)=430.069 | | E(DIHE)=1477.104 E(IMPR)=111.885 E(VDW )=1552.601 E(ELEC)=-18955.457 | | E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=49.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13887.714 E(kin)=953.369 temperature=76.516 | | Etotal =-14841.083 grad(E)=13.782 E(BOND)=740.055 E(ANGL)=371.998 | | E(DIHE)=1474.320 E(IMPR)=102.506 E(VDW )=1563.530 E(ELEC)=-19144.496 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=49.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13776.138 E(kin)=972.497 temperature=78.051 | | Etotal =-14748.635 grad(E)=14.137 E(BOND)=752.706 E(ANGL)=384.187 | | E(DIHE)=1477.211 E(IMPR)=104.975 E(VDW )=1540.276 E(ELEC)=-19059.618 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=49.933 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.786 E(kin)=23.370 temperature=1.876 | | Etotal =77.770 grad(E)=0.416 E(BOND)=20.686 E(ANGL)=10.621 | | E(DIHE)=2.311 E(IMPR)=3.581 E(VDW )=15.194 E(ELEC)=51.019 | | E(HARM)=0.000 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=0.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13954.228 E(kin)=945.704 temperature=75.901 | | Etotal =-14899.931 grad(E)=13.400 E(BOND)=746.237 E(ANGL)=359.781 | | E(DIHE)=1483.605 E(IMPR)=102.483 E(VDW )=1668.304 E(ELEC)=-19311.787 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=50.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13928.294 E(kin)=942.219 temperature=75.621 | | Etotal =-14870.513 grad(E)=13.604 E(BOND)=742.676 E(ANGL)=367.021 | | E(DIHE)=1481.855 E(IMPR)=102.267 E(VDW )=1631.769 E(ELEC)=-19246.564 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=48.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.553 E(kin)=9.690 temperature=0.778 | | Etotal =17.577 grad(E)=0.187 E(BOND)=12.872 E(ANGL)=7.374 | | E(DIHE)=2.503 E(IMPR)=4.127 E(VDW )=42.437 E(ELEC)=56.335 | | E(HARM)=0.000 E(CDIH)=0.725 E(NCS )=0.000 E(NOE )=3.541 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13852.216 E(kin)=957.358 temperature=76.836 | | Etotal =-14809.574 grad(E)=13.871 E(BOND)=747.691 E(ANGL)=375.604 | | E(DIHE)=1479.533 E(IMPR)=103.621 E(VDW )=1586.022 E(ELEC)=-19153.091 | | E(HARM)=0.000 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=49.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.147 E(kin)=23.435 temperature=1.881 | | Etotal =83.019 grad(E)=0.418 E(BOND)=17.943 E(ANGL)=12.541 | | E(DIHE)=3.345 E(IMPR)=4.094 E(VDW )=55.755 E(ELEC)=107.822 | | E(HARM)=0.000 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=2.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13945.934 E(kin)=933.785 temperature=74.945 | | Etotal =-14879.719 grad(E)=13.592 E(BOND)=751.536 E(ANGL)=360.481 | | E(DIHE)=1481.466 E(IMPR)=108.738 E(VDW )=1616.527 E(ELEC)=-19245.788 | | E(HARM)=0.000 E(CDIH)=1.515 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13951.770 E(kin)=933.346 temperature=74.909 | | Etotal =-14885.117 grad(E)=13.534 E(BOND)=741.487 E(ANGL)=368.107 | | E(DIHE)=1483.705 E(IMPR)=105.215 E(VDW )=1640.683 E(ELEC)=-19275.820 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=49.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.035 E(kin)=6.910 temperature=0.555 | | Etotal =7.658 grad(E)=0.095 E(BOND)=12.720 E(ANGL)=5.578 | | E(DIHE)=1.653 E(IMPR)=3.642 E(VDW )=19.210 E(ELEC)=27.991 | | E(HARM)=0.000 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=2.503 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13885.401 E(kin)=949.354 temperature=76.194 | | Etotal =-14834.755 grad(E)=13.758 E(BOND)=745.623 E(ANGL)=373.105 | | E(DIHE)=1480.924 E(IMPR)=104.152 E(VDW )=1604.243 E(ELEC)=-19194.001 | | E(HARM)=0.000 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=49.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=95.729 E(kin)=22.587 temperature=1.813 | | Etotal =76.697 grad(E)=0.380 E(BOND)=16.647 E(ANGL)=11.301 | | E(DIHE)=3.499 E(IMPR)=4.020 E(VDW )=53.473 E(ELEC)=106.577 | | E(HARM)=0.000 E(CDIH)=0.720 E(NCS )=0.000 E(NOE )=2.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13919.853 E(kin)=928.824 temperature=74.546 | | Etotal =-14848.676 grad(E)=13.697 E(BOND)=751.107 E(ANGL)=369.124 | | E(DIHE)=1486.833 E(IMPR)=93.169 E(VDW )=1577.334 E(ELEC)=-19183.780 | | E(HARM)=0.000 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=56.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13933.279 E(kin)=931.148 temperature=74.733 | | Etotal =-14864.427 grad(E)=13.606 E(BOND)=742.033 E(ANGL)=368.799 | | E(DIHE)=1482.418 E(IMPR)=103.757 E(VDW )=1589.021 E(ELEC)=-19200.814 | | E(HARM)=0.000 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=48.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.096 E(kin)=7.405 temperature=0.594 | | Etotal =10.537 grad(E)=0.088 E(BOND)=11.205 E(ANGL)=6.193 | | E(DIHE)=2.039 E(IMPR)=3.925 E(VDW )=15.979 E(ELEC)=27.164 | | E(HARM)=0.000 E(CDIH)=0.435 E(NCS )=0.000 E(NOE )=3.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13897.370 E(kin)=944.803 temperature=75.829 | | Etotal =-14842.173 grad(E)=13.720 E(BOND)=744.725 E(ANGL)=372.029 | | E(DIHE)=1481.297 E(IMPR)=104.053 E(VDW )=1600.437 E(ELEC)=-19195.704 | | E(HARM)=0.000 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=49.336 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=85.552 E(kin)=21.412 temperature=1.719 | | Etotal =67.858 grad(E)=0.339 E(BOND)=15.545 E(ANGL)=10.433 | | E(DIHE)=3.262 E(IMPR)=4.000 E(VDW )=47.453 E(ELEC)=93.339 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=2.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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 4180 SELRPN: 532 atoms have been selected out of 4180 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 4180 SELRPN: 532 atoms have been selected out of 4180 SELRPN: 532 atoms have been selected out of 4180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 62 atoms have been selected out of 4180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : 0.01831 0.00125 -0.00803 ang. mom. [amu A/ps] : -64162.04207 -8266.11187 7934.77195 kin. ener. [Kcal/mol] : 0.10020 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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)=-14214.079 E(kin)=634.597 temperature=50.932 | | Etotal =-14848.676 grad(E)=13.697 E(BOND)=751.107 E(ANGL)=369.124 | | E(DIHE)=1486.833 E(IMPR)=93.169 E(VDW )=1577.334 E(ELEC)=-19183.780 | | E(HARM)=0.000 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=56.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14573.473 E(kin)=636.813 temperature=51.110 | | Etotal =-15210.286 grad(E)=10.972 E(BOND)=676.003 E(ANGL)=299.855 | | E(DIHE)=1476.110 E(IMPR)=90.476 E(VDW )=1644.926 E(ELEC)=-19449.510 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=50.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14437.993 E(kin)=666.651 temperature=53.505 | | Etotal =-15104.644 grad(E)=11.582 E(BOND)=682.266 E(ANGL)=318.084 | | E(DIHE)=1478.568 E(IMPR)=93.494 E(VDW )=1582.997 E(ELEC)=-19311.092 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=49.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.232 E(kin)=23.218 temperature=1.863 | | Etotal =92.010 grad(E)=0.624 E(BOND)=16.514 E(ANGL)=16.626 | | E(DIHE)=3.406 E(IMPR)=3.436 E(VDW )=26.623 E(ELEC)=89.438 | | E(HARM)=0.000 E(CDIH)=0.343 E(NCS )=0.000 E(NOE )=3.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14631.726 E(kin)=632.574 temperature=50.770 | | Etotal =-15264.300 grad(E)=10.408 E(BOND)=669.794 E(ANGL)=282.050 | | E(DIHE)=1486.451 E(IMPR)=88.314 E(VDW )=1690.665 E(ELEC)=-19536.591 | | E(HARM)=0.000 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=53.861 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14606.680 E(kin)=629.724 temperature=50.541 | | Etotal =-15236.404 grad(E)=10.888 E(BOND)=669.199 E(ANGL)=302.877 | | E(DIHE)=1483.701 E(IMPR)=89.107 E(VDW )=1683.100 E(ELEC)=-19514.238 | | E(HARM)=0.000 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=48.442 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.523 E(kin)=8.916 temperature=0.716 | | Etotal =17.667 grad(E)=0.313 E(BOND)=13.989 E(ANGL)=8.846 | | E(DIHE)=3.482 E(IMPR)=2.742 E(VDW )=11.917 E(ELEC)=30.679 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=2.658 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14522.336 E(kin)=648.188 temperature=52.023 | | Etotal =-15170.524 grad(E)=11.235 E(BOND)=675.733 E(ANGL)=310.480 | | E(DIHE)=1481.135 E(IMPR)=91.301 E(VDW )=1633.048 E(ELEC)=-19412.665 | | E(HARM)=0.000 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=48.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.962 E(kin)=25.499 temperature=2.046 | | Etotal =93.430 grad(E)=0.603 E(BOND)=16.640 E(ANGL)=15.334 | | E(DIHE)=4.296 E(IMPR)=3.805 E(VDW )=54.134 E(ELEC)=121.603 | | E(HARM)=0.000 E(CDIH)=0.477 E(NCS )=0.000 E(NOE )=2.959 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 523612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14620.272 E(kin)=630.797 temperature=50.627 | | Etotal =-15251.069 grad(E)=10.559 E(BOND)=672.215 E(ANGL)=308.631 | | E(DIHE)=1474.534 E(IMPR)=94.011 E(VDW )=1671.056 E(ELEC)=-19522.885 | | E(HARM)=0.000 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=48.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14628.042 E(kin)=621.651 temperature=49.893 | | Etotal =-15249.693 grad(E)=10.791 E(BOND)=668.286 E(ANGL)=306.026 | | E(DIHE)=1479.917 E(IMPR)=90.772 E(VDW )=1681.008 E(ELEC)=-19526.019 | | E(HARM)=0.000 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=48.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.135 E(kin)=7.133 temperature=0.572 | | Etotal =8.833 grad(E)=0.252 E(BOND)=12.284 E(ANGL)=8.009 | | E(DIHE)=2.852 E(IMPR)=2.982 E(VDW )=5.533 E(ELEC)=13.589 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=1.880 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14557.572 E(kin)=639.342 temperature=51.313 | | Etotal =-15196.914 grad(E)=11.087 E(BOND)=673.250 E(ANGL)=308.996 | | E(DIHE)=1480.729 E(IMPR)=91.124 E(VDW )=1649.035 E(ELEC)=-19450.450 | | E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=48.933 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.299 E(kin)=24.635 temperature=1.977 | | Etotal =85.078 grad(E)=0.554 E(BOND)=15.723 E(ANGL)=13.511 | | E(DIHE)=3.917 E(IMPR)=3.560 E(VDW )=49.749 E(ELEC)=113.027 | | E(HARM)=0.000 E(CDIH)=0.500 E(NCS )=0.000 E(NOE )=2.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14603.556 E(kin)=615.225 temperature=49.377 | | Etotal =-15218.781 grad(E)=11.092 E(BOND)=681.474 E(ANGL)=317.076 | | E(DIHE)=1475.394 E(IMPR)=93.939 E(VDW )=1643.318 E(ELEC)=-19478.186 | | E(HARM)=0.000 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=45.934 | | 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)=-14611.435 E(kin)=620.917 temperature=49.834 | | Etotal =-15232.353 grad(E)=10.869 E(BOND)=665.485 E(ANGL)=310.560 | | E(DIHE)=1476.096 E(IMPR)=91.872 E(VDW )=1640.637 E(ELEC)=-19467.349 | | E(HARM)=0.000 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=48.520 | | 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)=4.446 E(kin)=4.954 temperature=0.398 | | Etotal =6.429 grad(E)=0.128 E(BOND)=13.216 E(ANGL)=5.953 | | E(DIHE)=1.551 E(IMPR)=2.731 E(VDW )=9.981 E(ELEC)=16.645 | | E(HARM)=0.000 E(CDIH)=0.317 E(NCS )=0.000 E(NOE )=2.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14571.038 E(kin)=634.736 temperature=50.943 | | Etotal =-15205.773 grad(E)=11.033 E(BOND)=671.309 E(ANGL)=309.387 | | E(DIHE)=1479.571 E(IMPR)=91.311 E(VDW )=1646.935 E(ELEC)=-19454.675 | | E(HARM)=0.000 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=48.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.993 E(kin)=22.912 temperature=1.839 | | Etotal =75.329 grad(E)=0.494 E(BOND)=15.504 E(ANGL)=12.093 | | E(DIHE)=4.017 E(IMPR)=3.388 E(VDW )=43.525 E(ELEC)=98.509 | | E(HARM)=0.000 E(CDIH)=0.486 E(NCS )=0.000 E(NOE )=2.568 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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 4180 SELRPN: 532 atoms have been selected out of 4180 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 4180 SELRPN: 532 atoms have been selected out of 4180 SELRPN: 532 atoms have been selected out of 4180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 SELRPN: 4180 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 SELRPN: 2 atoms have been selected out of 4180 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 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 SELRPN: 6 atoms have been selected out of 4180 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 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 SELRPN: 1 atoms have been selected out of 4180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 62 atoms have been selected out of 4180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 SELRPN: 67 atoms have been selected out of 4180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4180 atoms have been selected out of 4180 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= 12540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/ps] : 0.00920 -0.00372 0.00053 ang. mom. [amu A/ps] : -18163.58544 1019.64782 -9316.92970 kin. ener. [Kcal/mol] : 0.02465 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.89192 -22.17800 -0.60583 velocity [A/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)=-14905.973 E(kin)=312.808 temperature=25.106 | | Etotal =-15218.781 grad(E)=11.092 E(BOND)=681.474 E(ANGL)=317.076 | | E(DIHE)=1475.394 E(IMPR)=93.939 E(VDW )=1643.318 E(ELEC)=-19478.186 | | E(HARM)=0.000 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=45.934 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15235.507 E(kin)=326.052 temperature=26.169 | | Etotal =-15561.559 grad(E)=7.700 E(BOND)=598.754 E(ANGL)=256.286 | | E(DIHE)=1474.724 E(IMPR)=81.976 E(VDW )=1670.791 E(ELEC)=-19693.443 | | E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=47.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15113.415 E(kin)=351.776 temperature=28.233 | | Etotal =-15465.191 grad(E)=8.441 E(BOND)=607.596 E(ANGL)=261.733 | | E(DIHE)=1476.214 E(IMPR)=83.761 E(VDW )=1627.730 E(ELEC)=-19570.696 | | E(HARM)=0.000 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=47.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.004 E(kin)=22.107 temperature=1.774 | | Etotal =85.405 grad(E)=0.748 E(BOND)=15.447 E(ANGL)=13.306 | | E(DIHE)=1.234 E(IMPR)=2.176 E(VDW )=19.718 E(ELEC)=69.016 | | E(HARM)=0.000 E(CDIH)=0.305 E(NCS )=0.000 E(NOE )=1.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15281.157 E(kin)=317.934 temperature=25.517 | | Etotal =-15599.090 grad(E)=7.282 E(BOND)=601.364 E(ANGL)=234.702 | | E(DIHE)=1477.505 E(IMPR)=83.143 E(VDW )=1747.287 E(ELEC)=-19792.283 | | E(HARM)=0.000 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=48.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15261.920 E(kin)=316.775 temperature=25.424 | | Etotal =-15578.695 grad(E)=7.604 E(BOND)=599.967 E(ANGL)=250.749 | | E(DIHE)=1475.328 E(IMPR)=80.011 E(VDW )=1725.271 E(ELEC)=-19759.864 | | E(HARM)=0.000 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=48.552 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.261 E(kin)=6.062 temperature=0.487 | | Etotal =12.791 grad(E)=0.293 E(BOND)=8.794 E(ANGL)=6.473 | | E(DIHE)=1.020 E(IMPR)=2.734 E(VDW )=22.733 E(ELEC)=31.061 | | E(HARM)=0.000 E(CDIH)=0.168 E(NCS )=0.000 E(NOE )=0.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15187.668 E(kin)=334.276 temperature=26.829 | | Etotal =-15521.943 grad(E)=8.022 E(BOND)=603.782 E(ANGL)=256.241 | | E(DIHE)=1475.771 E(IMPR)=81.886 E(VDW )=1676.501 E(ELEC)=-19665.280 | | E(HARM)=0.000 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=47.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=103.879 E(kin)=23.854 temperature=1.914 | | Etotal =83.364 grad(E)=0.706 E(BOND)=13.135 E(ANGL)=11.817 | | E(DIHE)=1.216 E(IMPR)=3.102 E(VDW )=53.210 E(ELEC)=108.674 | | E(HARM)=0.000 E(CDIH)=0.257 E(NCS )=0.000 E(NOE )=1.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15281.035 E(kin)=314.846 temperature=25.269 | | Etotal =-15595.881 grad(E)=7.313 E(BOND)=598.547 E(ANGL)=240.564 | | E(DIHE)=1476.012 E(IMPR)=80.749 E(VDW )=1738.746 E(ELEC)=-19780.186 | | E(HARM)=0.000 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=48.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15285.501 E(kin)=311.435 temperature=24.995 | | Etotal =-15596.936 grad(E)=7.464 E(BOND)=598.957 E(ANGL)=245.299 | | E(DIHE)=1477.078 E(IMPR)=79.502 E(VDW )=1747.795 E(ELEC)=-19795.182 | | E(HARM)=0.000 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=48.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.552 E(kin)=4.944 temperature=0.397 | | Etotal =5.524 grad(E)=0.193 E(BOND)=7.797 E(ANGL)=4.780 | | E(DIHE)=0.903 E(IMPR)=2.310 E(VDW )=5.337 E(ELEC)=13.108 | | E(HARM)=0.000 E(CDIH)=0.302 E(NCS )=0.000 E(NOE )=1.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15220.279 E(kin)=326.662 temperature=26.218 | | Etotal =-15546.941 grad(E)=7.836 E(BOND)=602.174 E(ANGL)=252.594 | | E(DIHE)=1476.207 E(IMPR)=81.091 E(VDW )=1700.266 E(ELEC)=-19708.581 | | E(HARM)=0.000 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=47.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.556 E(kin)=22.437 temperature=1.801 | | Etotal =76.766 grad(E)=0.643 E(BOND)=11.851 E(ANGL)=11.283 | | E(DIHE)=1.279 E(IMPR)=3.075 E(VDW )=55.014 E(ELEC)=108.077 | | E(HARM)=0.000 E(CDIH)=0.274 E(NCS )=0.000 E(NOE )=1.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15260.300 E(kin)=304.149 temperature=24.411 | | Etotal =-15564.449 grad(E)=7.800 E(BOND)=613.512 E(ANGL)=249.420 | | E(DIHE)=1475.204 E(IMPR)=78.155 E(VDW )=1697.828 E(ELEC)=-19732.761 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=53.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15272.452 E(kin)=308.885 temperature=24.791 | | Etotal =-15581.337 grad(E)=7.542 E(BOND)=597.694 E(ANGL)=246.161 | | E(DIHE)=1473.839 E(IMPR)=79.678 E(VDW )=1699.191 E(ELEC)=-19728.478 | | E(HARM)=0.000 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=49.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.661 E(kin)=2.930 temperature=0.235 | | Etotal =7.942 grad(E)=0.112 E(BOND)=7.999 E(ANGL)=4.848 | | E(DIHE)=0.974 E(IMPR)=1.832 E(VDW )=18.119 E(ELEC)=29.308 | | E(HARM)=0.000 E(CDIH)=0.307 E(NCS )=0.000 E(NOE )=1.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15233.322 E(kin)=322.218 temperature=25.861 | | Etotal =-15555.540 grad(E)=7.763 E(BOND)=601.054 E(ANGL)=250.986 | | E(DIHE)=1475.615 E(IMPR)=80.738 E(VDW )=1699.997 E(ELEC)=-19713.555 | | E(HARM)=0.000 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=48.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=86.682 E(kin)=20.951 temperature=1.682 | | Etotal =68.245 grad(E)=0.574 E(BOND)=11.185 E(ANGL)=10.446 | | E(DIHE)=1.586 E(IMPR)=2.882 E(VDW )=48.500 E(ELEC)=95.128 | | E(HARM)=0.000 E(CDIH)=0.283 E(NCS )=0.000 E(NOE )=1.620 | | 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] : 21.89192 -22.17800 -0.60583 velocity [A/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= 12540 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15564.449 grad(E)=7.800 E(BOND)=613.512 E(ANGL)=249.420 | | E(DIHE)=1475.204 E(IMPR)=78.155 E(VDW )=1697.828 E(ELEC)=-19732.761 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=53.153 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15572.084 grad(E)=7.472 E(BOND)=609.616 E(ANGL)=245.862 | | E(DIHE)=1475.159 E(IMPR)=77.624 E(VDW )=1697.676 E(ELEC)=-19732.192 | | E(HARM)=0.000 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=53.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-15625.970 grad(E)=4.787 E(BOND)=580.011 E(ANGL)=221.657 | | E(DIHE)=1474.787 E(IMPR)=74.242 E(VDW )=1696.432 E(ELEC)=-19727.085 | | E(HARM)=0.000 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=53.007 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-15656.710 grad(E)=3.839 E(BOND)=553.840 E(ANGL)=211.849 | | E(DIHE)=1474.345 E(IMPR)=73.913 E(VDW )=1694.948 E(ELEC)=-19719.363 | | E(HARM)=0.000 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=52.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15680.427 grad(E)=4.064 E(BOND)=536.130 E(ANGL)=205.909 | | E(DIHE)=1473.953 E(IMPR)=76.318 E(VDW )=1692.774 E(ELEC)=-19718.660 | | E(HARM)=0.000 E(CDIH)=0.956 E(NCS )=0.000 E(NOE )=52.193 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15680.517 grad(E)=4.323 E(BOND)=535.409 E(ANGL)=205.622 | | E(DIHE)=1473.931 E(IMPR)=77.385 E(VDW )=1692.641 E(ELEC)=-19718.615 | | E(HARM)=0.000 E(CDIH)=0.957 E(NCS )=0.000 E(NOE )=52.153 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-15698.968 grad(E)=3.183 E(BOND)=530.712 E(ANGL)=201.212 | | E(DIHE)=1473.935 E(IMPR)=73.925 E(VDW )=1689.531 E(ELEC)=-19720.374 | | E(HARM)=0.000 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=51.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-15699.952 grad(E)=2.474 E(BOND)=530.007 E(ANGL)=201.359 | | E(DIHE)=1473.923 E(IMPR)=72.469 E(VDW )=1690.065 E(ELEC)=-19720.047 | | E(HARM)=0.000 E(CDIH)=0.986 E(NCS )=0.000 E(NOE )=51.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-15707.728 grad(E)=2.008 E(BOND)=528.255 E(ANGL)=200.428 | | E(DIHE)=1473.787 E(IMPR)=71.142 E(VDW )=1688.440 E(ELEC)=-19721.531 | | E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=50.772 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-15708.130 grad(E)=2.482 E(BOND)=528.025 E(ANGL)=200.349 | | E(DIHE)=1473.754 E(IMPR)=72.100 E(VDW )=1687.990 E(ELEC)=-19721.954 | | E(HARM)=0.000 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=50.628 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-15718.859 grad(E)=2.029 E(BOND)=525.559 E(ANGL)=199.161 | | E(DIHE)=1473.753 E(IMPR)=71.196 E(VDW )=1684.998 E(ELEC)=-19724.310 | | E(HARM)=0.000 E(CDIH)=0.975 E(NCS )=0.000 E(NOE )=49.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-15720.014 grad(E)=2.725 E(BOND)=525.576 E(ANGL)=199.181 | | E(DIHE)=1473.766 E(IMPR)=72.702 E(VDW )=1683.708 E(ELEC)=-19725.373 | | E(HARM)=0.000 E(CDIH)=0.976 E(NCS )=0.000 E(NOE )=49.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-15731.049 grad(E)=2.354 E(BOND)=525.301 E(ANGL)=197.704 | | E(DIHE)=1474.049 E(IMPR)=72.124 E(VDW )=1678.956 E(ELEC)=-19728.488 | | E(HARM)=0.000 E(CDIH)=1.006 E(NCS )=0.000 E(NOE )=48.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15731.106 grad(E)=2.190 E(BOND)=525.131 E(ANGL)=197.694 | | E(DIHE)=1474.027 E(IMPR)=71.698 E(VDW )=1679.253 E(ELEC)=-19728.283 | | E(HARM)=0.000 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=48.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-15740.581 grad(E)=1.751 E(BOND)=524.475 E(ANGL)=196.122 | | E(DIHE)=1474.179 E(IMPR)=71.145 E(VDW )=1676.203 E(ELEC)=-19731.476 | | E(HARM)=0.000 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=47.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-15741.679 grad(E)=2.364 E(BOND)=525.237 E(ANGL)=195.985 | | E(DIHE)=1474.267 E(IMPR)=72.454 E(VDW )=1674.855 E(ELEC)=-19732.982 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=47.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-15754.863 grad(E)=2.292 E(BOND)=526.731 E(ANGL)=195.378 | | E(DIHE)=1474.460 E(IMPR)=72.385 E(VDW )=1670.677 E(ELEC)=-19742.215 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=46.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-15755.718 grad(E)=2.943 E(BOND)=528.100 E(ANGL)=195.799 | | E(DIHE)=1474.538 E(IMPR)=74.108 E(VDW )=1669.473 E(ELEC)=-19745.223 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=46.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-15762.115 grad(E)=4.309 E(BOND)=532.486 E(ANGL)=198.951 | | E(DIHE)=1474.624 E(IMPR)=78.886 E(VDW )=1665.243 E(ELEC)=-19758.986 | | E(HARM)=0.000 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=45.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-15764.812 grad(E)=2.589 E(BOND)=530.095 E(ANGL)=197.330 | | E(DIHE)=1474.580 E(IMPR)=73.816 E(VDW )=1666.568 E(ELEC)=-19754.152 | | E(HARM)=0.000 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=45.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-15774.214 grad(E)=1.507 E(BOND)=530.765 E(ANGL)=197.723 | | E(DIHE)=1474.179 E(IMPR)=72.244 E(VDW )=1664.501 E(ELEC)=-19760.274 | | E(HARM)=0.000 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=45.579 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-15775.410 grad(E)=1.853 E(BOND)=532.411 E(ANGL)=198.397 | | E(DIHE)=1473.992 E(IMPR)=73.031 E(VDW )=1663.609 E(ELEC)=-19763.360 | | E(HARM)=0.000 E(CDIH)=1.083 E(NCS )=0.000 E(NOE )=45.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-15781.484 grad(E)=1.415 E(BOND)=531.914 E(ANGL)=196.521 | | E(DIHE)=1473.916 E(IMPR)=72.499 E(VDW )=1662.552 E(ELEC)=-19765.412 | | E(HARM)=0.000 E(CDIH)=1.124 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15781.572 grad(E)=1.587 E(BOND)=532.075 E(ANGL)=196.400 | | E(DIHE)=1473.910 E(IMPR)=72.772 E(VDW )=1662.430 E(ELEC)=-19765.689 | | E(HARM)=0.000 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=45.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-15787.025 grad(E)=1.669 E(BOND)=530.335 E(ANGL)=195.093 | | E(DIHE)=1474.038 E(IMPR)=71.980 E(VDW )=1661.843 E(ELEC)=-19767.021 | | E(HARM)=0.000 E(CDIH)=1.115 E(NCS )=0.000 E(NOE )=45.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-15787.268 grad(E)=2.063 E(BOND)=530.136 E(ANGL)=194.914 | | E(DIHE)=1474.078 E(IMPR)=72.486 E(VDW )=1661.724 E(ELEC)=-19767.365 | | E(HARM)=0.000 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=45.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-15793.559 grad(E)=1.824 E(BOND)=528.472 E(ANGL)=194.624 | | E(DIHE)=1474.186 E(IMPR)=71.433 E(VDW )=1661.467 E(ELEC)=-19770.858 | | E(HARM)=0.000 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=46.008 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-15793.628 grad(E)=2.022 E(BOND)=528.410 E(ANGL)=194.683 | | E(DIHE)=1474.202 E(IMPR)=71.719 E(VDW )=1661.460 E(ELEC)=-19771.263 | | E(HARM)=0.000 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=46.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-15799.860 grad(E)=1.694 E(BOND)=527.603 E(ANGL)=195.217 | | E(DIHE)=1474.085 E(IMPR)=71.128 E(VDW )=1661.700 E(ELEC)=-19777.263 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=46.534 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15799.862 grad(E)=1.730 E(BOND)=527.618 E(ANGL)=195.249 | | E(DIHE)=1474.083 E(IMPR)=71.188 E(VDW )=1661.710 E(ELEC)=-19777.392 | | E(HARM)=0.000 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=46.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-15803.154 grad(E)=2.096 E(BOND)=526.717 E(ANGL)=194.938 | | E(DIHE)=1473.897 E(IMPR)=72.075 E(VDW )=1662.246 E(ELEC)=-19781.169 | | E(HARM)=0.000 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=46.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-15803.433 grad(E)=1.594 E(BOND)=526.726 E(ANGL)=194.894 | | E(DIHE)=1473.935 E(IMPR)=71.214 E(VDW )=1662.107 E(ELEC)=-19780.346 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=46.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-15806.993 grad(E)=1.105 E(BOND)=525.863 E(ANGL)=193.996 | | E(DIHE)=1473.791 E(IMPR)=70.650 E(VDW )=1662.640 E(ELEC)=-19782.268 | | E(HARM)=0.000 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=47.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15807.108 grad(E)=1.297 E(BOND)=525.847 E(ANGL)=193.916 | | E(DIHE)=1473.762 E(IMPR)=70.875 E(VDW )=1662.770 E(ELEC)=-19782.679 | | E(HARM)=0.000 E(CDIH)=1.227 E(NCS )=0.000 E(NOE )=47.174 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-15810.805 grad(E)=1.041 E(BOND)=525.185 E(ANGL)=192.750 | | E(DIHE)=1473.597 E(IMPR)=70.814 E(VDW )=1663.496 E(ELEC)=-19785.179 | | E(HARM)=0.000 E(CDIH)=1.214 E(NCS )=0.000 E(NOE )=47.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-15812.165 grad(E)=1.649 E(BOND)=525.193 E(ANGL)=191.988 | | E(DIHE)=1473.436 E(IMPR)=72.013 E(VDW )=1664.371 E(ELEC)=-19787.854 | | E(HARM)=0.000 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=47.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-15817.624 grad(E)=1.539 E(BOND)=526.949 E(ANGL)=191.682 | | E(DIHE)=1472.995 E(IMPR)=71.889 E(VDW )=1666.566 E(ELEC)=-19796.627 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=47.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-15817.658 grad(E)=1.665 E(BOND)=527.210 E(ANGL)=191.726 | | E(DIHE)=1472.960 E(IMPR)=72.108 E(VDW )=1666.774 E(ELEC)=-19797.380 | | E(HARM)=0.000 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=47.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-15820.080 grad(E)=2.711 E(BOND)=530.613 E(ANGL)=193.032 | | E(DIHE)=1472.881 E(IMPR)=73.878 E(VDW )=1669.565 E(ELEC)=-19809.198 | | E(HARM)=0.000 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=47.873 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-15821.181 grad(E)=1.636 E(BOND)=529.042 E(ANGL)=192.341 | | E(DIHE)=1472.904 E(IMPR)=71.930 E(VDW )=1668.507 E(ELEC)=-19804.972 | | E(HARM)=0.000 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=47.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-15825.114 grad(E)=1.182 E(BOND)=530.530 E(ANGL)=192.904 | | E(DIHE)=1472.979 E(IMPR)=70.865 E(VDW )=1670.339 E(ELEC)=-19811.840 | | E(HARM)=0.000 E(CDIH)=1.266 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-15825.206 grad(E)=1.362 E(BOND)=530.976 E(ANGL)=193.101 | | E(DIHE)=1472.994 E(IMPR)=70.977 E(VDW )=1670.687 E(ELEC)=-19813.061 | | E(HARM)=0.000 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=47.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-15828.091 grad(E)=1.482 E(BOND)=530.567 E(ANGL)=192.567 | | E(DIHE)=1473.103 E(IMPR)=71.046 E(VDW )=1672.400 E(ELEC)=-19816.858 | | E(HARM)=0.000 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=47.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-15828.095 grad(E)=1.539 E(BOND)=530.572 E(ANGL)=192.560 | | E(DIHE)=1473.107 E(IMPR)=71.117 E(VDW )=1672.469 E(ELEC)=-19817.004 | | E(HARM)=0.000 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=47.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-15831.420 grad(E)=0.986 E(BOND)=529.993 E(ANGL)=192.199 | | E(DIHE)=1473.225 E(IMPR)=70.120 E(VDW )=1674.430 E(ELEC)=-19820.460 | | E(HARM)=0.000 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=47.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-15831.497 grad(E)=1.127 E(BOND)=530.036 E(ANGL)=192.231 | | E(DIHE)=1473.248 E(IMPR)=70.191 E(VDW )=1674.795 E(ELEC)=-19821.071 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=47.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-15834.101 grad(E)=0.814 E(BOND)=529.830 E(ANGL)=192.405 | | E(DIHE)=1473.009 E(IMPR)=70.137 E(VDW )=1676.080 E(ELEC)=-19824.684 | | E(HARM)=0.000 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=47.950 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0002 ----------------------- | Etotal =-15834.666 grad(E)=1.143 E(BOND)=530.166 E(ANGL)=192.807 | | E(DIHE)=1472.844 E(IMPR)=70.606 E(VDW )=1677.062 E(ELEC)=-19827.319 | | E(HARM)=0.000 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=47.980 | | E(COUP)=0.000 E(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 =-15836.681 grad(E)=1.970 E(BOND)=530.157 E(ANGL)=193.188 | | E(DIHE)=1472.700 E(IMPR)=72.122 E(VDW )=1679.689 E(ELEC)=-19833.575 | | E(HARM)=0.000 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=47.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-15836.989 grad(E)=1.412 E(BOND)=530.007 E(ANGL)=192.973 | | E(DIHE)=1472.731 E(IMPR)=71.173 E(VDW )=1678.966 E(ELEC)=-19831.909 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=47.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-15839.495 grad(E)=1.175 E(BOND)=529.186 E(ANGL)=192.804 | | E(DIHE)=1472.714 E(IMPR)=71.270 E(VDW )=1680.952 E(ELEC)=-19835.323 | | E(HARM)=0.000 E(CDIH)=1.123 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-15839.510 grad(E)=1.270 E(BOND)=529.156 E(ANGL)=192.816 | | E(DIHE)=1472.713 E(IMPR)=71.400 E(VDW )=1681.126 E(ELEC)=-19835.613 | | E(HARM)=0.000 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=47.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-15842.069 grad(E)=0.841 E(BOND)=527.812 E(ANGL)=192.425 | | E(DIHE)=1472.766 E(IMPR)=70.824 E(VDW )=1682.888 E(ELEC)=-19837.535 | | E(HARM)=0.000 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=47.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-15842.249 grad(E)=1.041 E(BOND)=527.524 E(ANGL)=192.414 | | E(DIHE)=1472.791 E(IMPR)=70.989 E(VDW )=1683.520 E(ELEC)=-19838.196 | | E(HARM)=0.000 E(CDIH)=1.099 E(NCS )=0.000 E(NOE )=47.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-15844.417 grad(E)=0.829 E(BOND)=526.791 E(ANGL)=192.272 | | E(DIHE)=1472.788 E(IMPR)=70.774 E(VDW )=1685.394 E(ELEC)=-19841.116 | | E(HARM)=0.000 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=47.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-15844.486 grad(E)=0.980 E(BOND)=526.751 E(ANGL)=192.316 | | E(DIHE)=1472.790 E(IMPR)=70.909 E(VDW )=1685.804 E(ELEC)=-19841.735 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=47.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-15846.114 grad(E)=1.237 E(BOND)=527.800 E(ANGL)=192.952 | | E(DIHE)=1472.736 E(IMPR)=71.045 E(VDW )=1687.809 E(ELEC)=-19847.068 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=47.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-15846.166 grad(E)=1.043 E(BOND)=527.577 E(ANGL)=192.816 | | E(DIHE)=1472.742 E(IMPR)=70.847 E(VDW )=1687.503 E(ELEC)=-19846.273 | | E(HARM)=0.000 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=47.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-15847.881 grad(E)=1.027 E(BOND)=528.815 E(ANGL)=193.107 | | E(DIHE)=1472.749 E(IMPR)=70.653 E(VDW )=1689.296 E(ELEC)=-19851.004 | | E(HARM)=0.000 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=47.443 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-15847.882 grad(E)=1.048 E(BOND)=528.849 E(ANGL)=193.119 | | E(DIHE)=1472.749 E(IMPR)=70.671 E(VDW )=1689.336 E(ELEC)=-19851.105 | | E(HARM)=0.000 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=47.442 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-15849.889 grad(E)=0.918 E(BOND)=529.696 E(ANGL)=192.621 | | E(DIHE)=1472.822 E(IMPR)=70.427 E(VDW )=1691.356 E(ELEC)=-19855.206 | | E(HARM)=0.000 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=47.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-15849.948 grad(E)=1.084 E(BOND)=529.953 E(ANGL)=192.581 | | E(DIHE)=1472.839 E(IMPR)=70.565 E(VDW )=1691.780 E(ELEC)=-19856.041 | | E(HARM)=0.000 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=47.320 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-15851.306 grad(E)=1.499 E(BOND)=530.416 E(ANGL)=191.599 | | E(DIHE)=1472.755 E(IMPR)=71.410 E(VDW )=1694.325 E(ELEC)=-19860.134 | | E(HARM)=0.000 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=47.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-15851.487 grad(E)=1.081 E(BOND)=530.201 E(ANGL)=191.780 | | E(DIHE)=1472.773 E(IMPR)=70.854 E(VDW )=1693.662 E(ELEC)=-19859.090 | | E(HARM)=0.000 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=47.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-15853.092 grad(E)=0.857 E(BOND)=530.506 E(ANGL)=191.341 | | E(DIHE)=1472.727 E(IMPR)=70.760 E(VDW )=1695.684 E(ELEC)=-19862.435 | | E(HARM)=0.000 E(CDIH)=1.124 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-15853.096 grad(E)=0.901 E(BOND)=530.543 E(ANGL)=191.330 | | E(DIHE)=1472.725 E(IMPR)=70.800 E(VDW )=1695.793 E(ELEC)=-19862.612 | | E(HARM)=0.000 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=47.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-15854.630 grad(E)=0.636 E(BOND)=530.939 E(ANGL)=191.483 | | E(DIHE)=1472.770 E(IMPR)=70.256 E(VDW )=1697.524 E(ELEC)=-19865.898 | | E(HARM)=0.000 E(CDIH)=1.074 E(NCS )=0.000 E(NOE )=47.223 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-15854.877 grad(E)=0.860 E(BOND)=531.370 E(ANGL)=191.698 | | E(DIHE)=1472.802 E(IMPR)=70.236 E(VDW )=1698.573 E(ELEC)=-19867.843 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=47.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0004 ----------------------- | Etotal =-15856.528 grad(E)=0.973 E(BOND)=531.663 E(ANGL)=191.588 | | E(DIHE)=1472.882 E(IMPR)=70.306 E(VDW )=1701.009 E(ELEC)=-19872.258 | | E(HARM)=0.000 E(CDIH)=1.003 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-15856.529 grad(E)=0.989 E(BOND)=531.676 E(ANGL)=191.592 | | E(DIHE)=1472.884 E(IMPR)=70.321 E(VDW )=1701.051 E(ELEC)=-19872.332 | | E(HARM)=0.000 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=47.277 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-15857.427 grad(E)=1.421 E(BOND)=531.336 E(ANGL)=191.177 | | E(DIHE)=1473.027 E(IMPR)=70.777 E(VDW )=1703.437 E(ELEC)=-19875.490 | | E(HARM)=0.000 E(CDIH)=1.034 E(NCS )=0.000 E(NOE )=47.275 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-15857.663 grad(E)=0.926 E(BOND)=531.356 E(ANGL)=191.255 | | E(DIHE)=1472.980 E(IMPR)=70.274 E(VDW )=1702.677 E(ELEC)=-19874.503 | | E(HARM)=0.000 E(CDIH)=1.024 E(NCS )=0.000 E(NOE )=47.274 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-15859.022 grad(E)=0.657 E(BOND)=530.339 E(ANGL)=190.848 | | E(DIHE)=1472.965 E(IMPR)=70.025 E(VDW )=1704.112 E(ELEC)=-19875.612 | | E(HARM)=0.000 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=47.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-15859.225 grad(E)=0.886 E(BOND)=529.927 E(ANGL)=190.727 | | E(DIHE)=1472.963 E(IMPR)=70.145 E(VDW )=1704.942 E(ELEC)=-19876.235 | | E(HARM)=0.000 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=47.223 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-15860.230 grad(E)=1.184 E(BOND)=529.137 E(ANGL)=190.955 | | E(DIHE)=1472.882 E(IMPR)=70.403 E(VDW )=1707.146 E(ELEC)=-19878.974 | | E(HARM)=0.000 E(CDIH)=1.069 E(NCS )=0.000 E(NOE )=47.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-15860.327 grad(E)=0.890 E(BOND)=529.257 E(ANGL)=190.869 | | E(DIHE)=1472.899 E(IMPR)=70.124 E(VDW )=1706.634 E(ELEC)=-19878.348 | | E(HARM)=0.000 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=47.167 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-15861.586 grad(E)=0.663 E(BOND)=529.314 E(ANGL)=191.462 | | E(DIHE)=1472.853 E(IMPR)=69.876 E(VDW )=1708.364 E(ELEC)=-19881.602 | | E(HARM)=0.000 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=47.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-15861.612 grad(E)=0.759 E(BOND)=529.378 E(ANGL)=191.593 | | E(DIHE)=1472.847 E(IMPR)=69.923 E(VDW )=1708.657 E(ELEC)=-19882.143 | | E(HARM)=0.000 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=47.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-15862.762 grad(E)=0.605 E(BOND)=529.686 E(ANGL)=191.960 | | E(DIHE)=1472.756 E(IMPR)=69.928 E(VDW )=1710.076 E(ELEC)=-19885.277 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=47.058 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-15862.827 grad(E)=0.754 E(BOND)=529.851 E(ANGL)=192.119 | | E(DIHE)=1472.734 E(IMPR)=70.076 E(VDW )=1710.513 E(ELEC)=-19886.224 | | E(HARM)=0.000 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=47.046 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-15864.222 grad(E)=0.711 E(BOND)=529.979 E(ANGL)=191.898 | | E(DIHE)=1472.778 E(IMPR)=69.751 E(VDW )=1712.425 E(ELEC)=-19889.103 | | E(HARM)=0.000 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=46.965 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-15864.258 grad(E)=0.834 E(BOND)=530.076 E(ANGL)=191.907 | | E(DIHE)=1472.790 E(IMPR)=69.780 E(VDW )=1712.795 E(ELEC)=-19889.647 | | E(HARM)=0.000 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=46.951 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-15864.654 grad(E)=1.626 E(BOND)=530.622 E(ANGL)=191.667 | | E(DIHE)=1472.813 E(IMPR)=70.448 E(VDW )=1715.204 E(ELEC)=-19893.330 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=46.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-15865.088 grad(E)=0.877 E(BOND)=530.308 E(ANGL)=191.709 | | E(DIHE)=1472.800 E(IMPR)=69.734 E(VDW )=1714.181 E(ELEC)=-19891.788 | | E(HARM)=0.000 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=46.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-15866.214 grad(E)=0.556 E(BOND)=530.690 E(ANGL)=191.545 | | E(DIHE)=1472.814 E(IMPR)=69.586 E(VDW )=1715.634 E(ELEC)=-19894.405 | | E(HARM)=0.000 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=46.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-15866.378 grad(E)=0.714 E(BOND)=531.050 E(ANGL)=191.549 | | E(DIHE)=1472.827 E(IMPR)=69.693 E(VDW )=1716.453 E(ELEC)=-19895.850 | | E(HARM)=0.000 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=46.873 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-15867.417 grad(E)=0.688 E(BOND)=531.666 E(ANGL)=191.546 | | E(DIHE)=1472.922 E(IMPR)=69.816 E(VDW )=1718.039 E(ELEC)=-19899.433 | | E(HARM)=0.000 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=46.933 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-15867.469 grad(E)=0.856 E(BOND)=531.902 E(ANGL)=191.587 | | E(DIHE)=1472.950 E(IMPR)=69.967 E(VDW )=1718.485 E(ELEC)=-19900.424 | | E(HARM)=0.000 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=46.950 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-15868.353 grad(E)=0.842 E(BOND)=532.793 E(ANGL)=191.634 | | E(DIHE)=1472.998 E(IMPR)=69.960 E(VDW )=1720.531 E(ELEC)=-19904.551 | | E(HARM)=0.000 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=47.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-15868.386 grad(E)=0.695 E(BOND)=532.611 E(ANGL)=191.605 | | E(DIHE)=1472.990 E(IMPR)=69.858 E(VDW )=1720.202 E(ELEC)=-19903.897 | | E(HARM)=0.000 E(CDIH)=1.171 E(NCS )=0.000 E(NOE )=47.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-15869.301 grad(E)=0.508 E(BOND)=532.329 E(ANGL)=191.223 | | E(DIHE)=1472.893 E(IMPR)=69.716 E(VDW )=1721.348 E(ELEC)=-19905.113 | | E(HARM)=0.000 E(CDIH)=1.115 E(NCS )=0.000 E(NOE )=47.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0002 ----------------------- | Etotal =-15869.622 grad(E)=0.743 E(BOND)=532.253 E(ANGL)=190.978 | | E(DIHE)=1472.797 E(IMPR)=69.781 E(VDW )=1722.561 E(ELEC)=-19906.372 | | E(HARM)=0.000 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=47.311 | | 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= 93 ------ stepsize= 0.0004 ----------------------- | Etotal =-15870.351 grad(E)=1.252 E(BOND)=531.844 E(ANGL)=190.443 | | E(DIHE)=1472.747 E(IMPR)=70.029 E(VDW )=1725.207 E(ELEC)=-19909.228 | | E(HARM)=0.000 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=47.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-15870.499 grad(E)=0.861 E(BOND)=531.900 E(ANGL)=190.555 | | E(DIHE)=1472.759 E(IMPR)=69.718 E(VDW )=1724.429 E(ELEC)=-19908.400 | | E(HARM)=0.000 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=47.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-15871.475 grad(E)=0.677 E(BOND)=531.666 E(ANGL)=190.393 | | E(DIHE)=1472.749 E(IMPR)=69.526 E(VDW )=1726.359 E(ELEC)=-19910.901 | | E(HARM)=0.000 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=47.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-15871.487 grad(E)=0.756 E(BOND)=531.665 E(ANGL)=190.391 | | E(DIHE)=1472.748 E(IMPR)=69.560 E(VDW )=1726.608 E(ELEC)=-19911.219 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=47.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-15872.388 grad(E)=0.569 E(BOND)=531.607 E(ANGL)=190.612 | | E(DIHE)=1472.811 E(IMPR)=69.344 E(VDW )=1728.240 E(ELEC)=-19913.907 | | E(HARM)=0.000 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=47.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-15872.419 grad(E)=0.676 E(BOND)=531.633 E(ANGL)=190.687 | | E(DIHE)=1472.827 E(IMPR)=69.394 E(VDW )=1728.608 E(ELEC)=-19914.506 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=47.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-15873.349 grad(E)=0.519 E(BOND)=531.391 E(ANGL)=190.821 | | E(DIHE)=1472.902 E(IMPR)=69.220 E(VDW )=1730.332 E(ELEC)=-19917.013 | | E(HARM)=0.000 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=47.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-15873.411 grad(E)=0.655 E(BOND)=531.401 E(ANGL)=190.915 | | E(DIHE)=1472.929 E(IMPR)=69.256 E(VDW )=1730.912 E(ELEC)=-19917.845 | | E(HARM)=0.000 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=47.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-15874.124 grad(E)=0.960 E(BOND)=531.027 E(ANGL)=190.557 | | E(DIHE)=1472.902 E(IMPR)=69.648 E(VDW )=1733.086 E(ELEC)=-19920.434 | | E(HARM)=0.000 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=47.970 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-15874.166 grad(E)=0.768 E(BOND)=531.062 E(ANGL)=190.602 | | E(DIHE)=1472.906 E(IMPR)=69.463 E(VDW )=1732.669 E(ELEC)=-19919.943 | | E(HARM)=0.000 E(CDIH)=1.119 E(NCS )=0.000 E(NOE )=47.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-15875.073 grad(E)=0.586 E(BOND)=531.052 E(ANGL)=190.266 | | E(DIHE)=1472.947 E(IMPR)=69.349 E(VDW )=1734.409 E(ELEC)=-19922.211 | | E(HARM)=0.000 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=47.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-15875.111 grad(E)=0.708 E(BOND)=531.103 E(ANGL)=190.216 | | E(DIHE)=1472.958 E(IMPR)=69.414 E(VDW )=1734.854 E(ELEC)=-19922.783 | | E(HARM)=0.000 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=47.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-15875.998 grad(E)=0.710 E(BOND)=531.751 E(ANGL)=190.214 | | E(DIHE)=1472.979 E(IMPR)=69.519 E(VDW )=1736.701 E(ELEC)=-19926.242 | | E(HARM)=0.000 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=47.861 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-15876.008 grad(E)=0.789 E(BOND)=531.849 E(ANGL)=190.228 | | E(DIHE)=1472.982 E(IMPR)=69.585 E(VDW )=1736.920 E(ELEC)=-19926.646 | | E(HARM)=0.000 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=47.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-15876.697 grad(E)=0.878 E(BOND)=532.961 E(ANGL)=190.588 | | E(DIHE)=1472.987 E(IMPR)=69.725 E(VDW )=1738.950 E(ELEC)=-19930.861 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=47.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-15876.736 grad(E)=0.697 E(BOND)=532.717 E(ANGL)=190.497 | | E(DIHE)=1472.985 E(IMPR)=69.594 E(VDW )=1738.565 E(ELEC)=-19930.070 | | E(HARM)=0.000 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=47.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-15877.512 grad(E)=0.481 E(BOND)=533.111 E(ANGL)=190.575 | | E(DIHE)=1472.944 E(IMPR)=69.510 E(VDW )=1739.753 E(ELEC)=-19932.285 | | E(HARM)=0.000 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=47.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-15877.631 grad(E)=0.643 E(BOND)=533.418 E(ANGL)=190.673 | | E(DIHE)=1472.925 E(IMPR)=69.635 E(VDW )=1740.443 E(ELEC)=-19933.553 | | E(HARM)=0.000 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=47.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-15878.568 grad(E)=0.493 E(BOND)=533.132 E(ANGL)=190.259 | | E(DIHE)=1472.857 E(IMPR)=69.850 E(VDW )=1741.998 E(ELEC)=-19935.410 | | E(HARM)=0.000 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=47.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-15878.622 grad(E)=0.612 E(BOND)=533.124 E(ANGL)=190.186 | | E(DIHE)=1472.839 E(IMPR)=70.000 E(VDW )=1742.478 E(ELEC)=-19935.974 | | E(HARM)=0.000 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=47.457 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0004 ----------------------- | Etotal =-15879.277 grad(E)=0.991 E(BOND)=532.855 E(ANGL)=190.229 | | E(DIHE)=1472.873 E(IMPR)=70.487 E(VDW )=1744.197 E(ELEC)=-19938.475 | | E(HARM)=0.000 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=47.311 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-15879.330 grad(E)=0.768 E(BOND)=532.867 E(ANGL)=190.194 | | E(DIHE)=1472.864 E(IMPR)=70.271 E(VDW )=1743.826 E(ELEC)=-19937.942 | | E(HARM)=0.000 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=47.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-15880.049 grad(E)=0.639 E(BOND)=532.952 E(ANGL)=190.617 | | E(DIHE)=1472.912 E(IMPR)=70.158 E(VDW )=1745.130 E(ELEC)=-19940.255 | | E(HARM)=0.000 E(CDIH)=1.208 E(NCS )=0.000 E(NOE )=47.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-15880.049 grad(E)=0.650 E(BOND)=532.957 E(ANGL)=190.626 | | E(DIHE)=1472.913 E(IMPR)=70.163 E(VDW )=1745.153 E(ELEC)=-19940.296 | | E(HARM)=0.000 E(CDIH)=1.208 E(NCS )=0.000 E(NOE )=47.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-15880.751 grad(E)=0.505 E(BOND)=532.941 E(ANGL)=190.924 | | E(DIHE)=1472.858 E(IMPR)=70.049 E(VDW )=1746.098 E(ELEC)=-19941.965 | | E(HARM)=0.000 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=47.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-15880.859 grad(E)=0.701 E(BOND)=533.008 E(ANGL)=191.142 | | E(DIHE)=1472.832 E(IMPR)=70.139 E(VDW )=1746.645 E(ELEC)=-19942.917 | | E(HARM)=0.000 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=47.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-15881.535 grad(E)=0.763 E(BOND)=532.714 E(ANGL)=191.216 | | E(DIHE)=1472.742 E(IMPR)=70.247 E(VDW )=1748.151 E(ELEC)=-19944.840 | | E(HARM)=0.000 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=47.002 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-15881.554 grad(E)=0.649 E(BOND)=532.730 E(ANGL)=191.189 | | E(DIHE)=1472.754 E(IMPR)=70.164 E(VDW )=1747.937 E(ELEC)=-19944.571 | | E(HARM)=0.000 E(CDIH)=1.227 E(NCS )=0.000 E(NOE )=47.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-15882.247 grad(E)=0.511 E(BOND)=532.218 E(ANGL)=190.927 | | E(DIHE)=1472.707 E(IMPR)=70.194 E(VDW )=1749.074 E(ELEC)=-19945.608 | | E(HARM)=0.000 E(CDIH)=1.250 E(NCS )=0.000 E(NOE )=46.990 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-15882.266 grad(E)=0.596 E(BOND)=532.149 E(ANGL)=190.894 | | E(DIHE)=1472.700 E(IMPR)=70.262 E(VDW )=1749.293 E(ELEC)=-19945.805 | | E(HARM)=0.000 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=46.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-15882.982 grad(E)=0.460 E(BOND)=531.800 E(ANGL)=190.853 | | E(DIHE)=1472.685 E(IMPR)=70.137 E(VDW )=1750.461 E(ELEC)=-19947.136 | | E(HARM)=0.000 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=47.002 | | 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= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-15883.011 grad(E)=0.554 E(BOND)=531.761 E(ANGL)=190.871 | | E(DIHE)=1472.683 E(IMPR)=70.170 E(VDW )=1750.751 E(ELEC)=-19947.461 | | E(HARM)=0.000 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=47.007 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-15883.673 grad(E)=0.711 E(BOND)=532.224 E(ANGL)=191.089 | | E(DIHE)=1472.709 E(IMPR)=70.247 E(VDW )=1752.051 E(ELEC)=-19950.162 | | E(HARM)=0.000 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=47.002 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-15883.673 grad(E)=0.730 E(BOND)=532.241 E(ANGL)=191.098 | | E(DIHE)=1472.710 E(IMPR)=70.258 E(VDW )=1752.085 E(ELEC)=-19950.233 | | E(HARM)=0.000 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=47.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-15884.233 grad(E)=0.693 E(BOND)=532.899 E(ANGL)=191.262 | | E(DIHE)=1472.701 E(IMPR)=70.251 E(VDW )=1753.450 E(ELEC)=-19952.949 | | E(HARM)=0.000 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=46.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-15884.247 grad(E)=0.593 E(BOND)=532.794 E(ANGL)=191.228 | | E(DIHE)=1472.701 E(IMPR)=70.196 E(VDW )=1753.267 E(ELEC)=-19952.589 | | E(HARM)=0.000 E(CDIH)=1.171 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-15884.829 grad(E)=0.423 E(BOND)=532.894 E(ANGL)=191.026 | | E(DIHE)=1472.757 E(IMPR)=70.022 E(VDW )=1754.052 E(ELEC)=-19953.757 | | E(HARM)=0.000 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=46.976 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-15885.055 grad(E)=0.601 E(BOND)=533.141 E(ANGL)=190.888 | | E(DIHE)=1472.824 E(IMPR)=70.005 E(VDW )=1754.946 E(ELEC)=-19955.065 | | E(HARM)=0.000 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=46.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-15885.598 grad(E)=0.869 E(BOND)=533.347 E(ANGL)=190.481 | | E(DIHE)=1472.963 E(IMPR)=70.041 E(VDW )=1756.529 E(ELEC)=-19957.210 | | E(HARM)=0.000 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=47.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-15885.664 grad(E)=0.637 E(BOND)=533.255 E(ANGL)=190.555 | | E(DIHE)=1472.927 E(IMPR)=69.910 E(VDW )=1756.134 E(ELEC)=-19956.681 | | E(HARM)=0.000 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=47.013 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-15886.300 grad(E)=0.556 E(BOND)=533.496 E(ANGL)=190.442 | | E(DIHE)=1472.944 E(IMPR)=69.956 E(VDW )=1757.232 E(ELEC)=-19958.630 | | E(HARM)=0.000 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=47.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-15886.302 grad(E)=0.582 E(BOND)=533.515 E(ANGL)=190.441 | | E(DIHE)=1472.945 E(IMPR)=69.975 E(VDW )=1757.286 E(ELEC)=-19958.724 | | E(HARM)=0.000 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=47.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-15886.912 grad(E)=0.490 E(BOND)=533.837 E(ANGL)=190.599 | | E(DIHE)=1472.952 E(IMPR)=69.878 E(VDW )=1758.181 E(ELEC)=-19960.650 | | E(HARM)=0.000 E(CDIH)=1.159 E(NCS )=0.000 E(NOE )=47.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-15886.926 grad(E)=0.565 E(BOND)=533.915 E(ANGL)=190.641 | | E(DIHE)=1472.954 E(IMPR)=69.910 E(VDW )=1758.336 E(ELEC)=-19960.979 | | E(HARM)=0.000 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=47.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-15887.493 grad(E)=0.652 E(BOND)=533.956 E(ANGL)=190.807 | | E(DIHE)=1472.961 E(IMPR)=69.790 E(VDW )=1759.323 E(ELEC)=-19962.658 | | E(HARM)=0.000 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=47.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-15887.493 grad(E)=0.630 E(BOND)=533.950 E(ANGL)=190.798 | | E(DIHE)=1472.960 E(IMPR)=69.783 E(VDW )=1759.290 E(ELEC)=-19962.603 | | E(HARM)=0.000 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=47.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-15887.937 grad(E)=0.719 E(BOND)=533.667 E(ANGL)=190.924 | | E(DIHE)=1472.882 E(IMPR)=69.747 E(VDW )=1760.172 E(ELEC)=-19963.662 | | E(HARM)=0.000 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=47.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-15887.959 grad(E)=0.579 E(BOND)=533.699 E(ANGL)=190.890 | | E(DIHE)=1472.895 E(IMPR)=69.686 E(VDW )=1760.012 E(ELEC)=-19963.473 | | E(HARM)=0.000 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=47.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-15888.491 grad(E)=0.382 E(BOND)=533.291 E(ANGL)=191.011 | | E(DIHE)=1472.808 E(IMPR)=69.476 E(VDW )=1760.582 E(ELEC)=-19963.979 | | E(HARM)=0.000 E(CDIH)=1.151 E(NCS )=0.000 E(NOE )=47.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-15888.565 grad(E)=0.498 E(BOND)=533.132 E(ANGL)=191.115 | | E(DIHE)=1472.764 E(IMPR)=69.464 E(VDW )=1760.894 E(ELEC)=-19964.249 | | E(HARM)=0.000 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=47.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-15889.127 grad(E)=0.425 E(BOND)=533.052 E(ANGL)=191.355 | | E(DIHE)=1472.659 E(IMPR)=69.327 E(VDW )=1761.607 E(ELEC)=-19965.459 | | E(HARM)=0.000 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=47.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-15889.166 grad(E)=0.544 E(BOND)=533.071 E(ANGL)=191.466 | | E(DIHE)=1472.624 E(IMPR)=69.351 E(VDW )=1761.854 E(ELEC)=-19965.870 | | E(HARM)=0.000 E(CDIH)=1.184 E(NCS )=0.000 E(NOE )=47.153 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-15889.596 grad(E)=0.732 E(BOND)=533.383 E(ANGL)=191.763 | | E(DIHE)=1472.577 E(IMPR)=69.382 E(VDW )=1762.908 E(ELEC)=-19967.916 | | E(HARM)=0.000 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=47.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-15889.634 grad(E)=0.557 E(BOND)=533.288 E(ANGL)=191.680 | | E(DIHE)=1472.586 E(IMPR)=69.292 E(VDW )=1762.672 E(ELEC)=-19967.465 | | E(HARM)=0.000 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=47.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-15890.141 grad(E)=0.487 E(BOND)=533.537 E(ANGL)=191.723 | | E(DIHE)=1472.627 E(IMPR)=69.195 E(VDW )=1763.518 E(ELEC)=-19968.979 | | E(HARM)=0.000 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=47.071 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-15890.144 grad(E)=0.529 E(BOND)=533.572 E(ANGL)=191.734 | | E(DIHE)=1472.631 E(IMPR)=69.209 E(VDW )=1763.597 E(ELEC)=-19969.117 | | E(HARM)=0.000 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=47.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-15890.606 grad(E)=0.547 E(BOND)=533.446 E(ANGL)=191.570 | | E(DIHE)=1472.616 E(IMPR)=69.263 E(VDW )=1764.401 E(ELEC)=-19970.068 | | E(HARM)=0.000 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=47.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-15890.606 grad(E)=0.549 E(BOND)=533.445 E(ANGL)=191.569 | | E(DIHE)=1472.616 E(IMPR)=69.265 E(VDW )=1764.403 E(ELEC)=-19970.071 | | E(HARM)=0.000 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=47.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-15891.032 grad(E)=0.612 E(BOND)=533.383 E(ANGL)=191.432 | | E(DIHE)=1472.560 E(IMPR)=69.323 E(VDW )=1765.166 E(ELEC)=-19971.077 | | E(HARM)=0.000 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=47.051 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-15891.035 grad(E)=0.566 E(BOND)=533.381 E(ANGL)=191.438 | | E(DIHE)=1472.564 E(IMPR)=69.299 E(VDW )=1765.110 E(ELEC)=-19971.006 | | E(HARM)=0.000 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=47.051 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-15891.501 grad(E)=0.433 E(BOND)=533.620 E(ANGL)=191.349 | | E(DIHE)=1472.510 E(IMPR)=69.208 E(VDW )=1765.806 E(ELEC)=-19972.246 | | E(HARM)=0.000 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=47.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-15891.504 grad(E)=0.471 E(BOND)=533.652 E(ANGL)=191.346 | | E(DIHE)=1472.506 E(IMPR)=69.222 E(VDW )=1765.873 E(ELEC)=-19972.363 | | E(HARM)=0.000 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=47.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-15891.975 grad(E)=0.326 E(BOND)=534.083 E(ANGL)=191.194 | | E(DIHE)=1472.559 E(IMPR)=69.233 E(VDW )=1766.371 E(ELEC)=-19973.728 | | E(HARM)=0.000 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=47.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-15892.095 grad(E)=0.451 E(BOND)=534.538 E(ANGL)=191.132 | | E(DIHE)=1472.605 E(IMPR)=69.326 E(VDW )=1766.786 E(ELEC)=-19974.844 | | E(HARM)=0.000 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=47.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0004 ----------------------- | Etotal =-15892.591 grad(E)=0.580 E(BOND)=534.646 E(ANGL)=191.035 | | E(DIHE)=1472.568 E(IMPR)=69.465 E(VDW )=1767.545 E(ELEC)=-19976.206 | | E(HARM)=0.000 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=47.186 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-15892.595 grad(E)=0.532 E(BOND)=534.623 E(ANGL)=191.035 | | E(DIHE)=1472.570 E(IMPR)=69.435 E(VDW )=1767.483 E(ELEC)=-19976.097 | | E(HARM)=0.000 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=47.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-15892.875 grad(E)=0.750 E(BOND)=534.416 E(ANGL)=190.890 | | E(DIHE)=1472.488 E(IMPR)=69.627 E(VDW )=1768.189 E(ELEC)=-19976.830 | | E(HARM)=0.000 E(CDIH)=1.159 E(NCS )=0.000 E(NOE )=47.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-15892.942 grad(E)=0.495 E(BOND)=534.451 E(ANGL)=190.919 | | E(DIHE)=1472.513 E(IMPR)=69.464 E(VDW )=1767.971 E(ELEC)=-19976.608 | | E(HARM)=0.000 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=47.186 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-15893.343 grad(E)=0.375 E(BOND)=534.158 E(ANGL)=190.757 | | E(DIHE)=1472.540 E(IMPR)=69.395 E(VDW )=1768.395 E(ELEC)=-19976.933 | | E(HARM)=0.000 E(CDIH)=1.180 E(NCS )=0.000 E(NOE )=47.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-15893.395 grad(E)=0.507 E(BOND)=534.051 E(ANGL)=190.701 | | E(DIHE)=1472.554 E(IMPR)=69.436 E(VDW )=1768.614 E(ELEC)=-19977.097 | | E(HARM)=0.000 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=47.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-15893.706 grad(E)=0.682 E(BOND)=533.882 E(ANGL)=190.774 | | E(DIHE)=1472.681 E(IMPR)=69.528 E(VDW )=1769.206 E(ELEC)=-19978.089 | | E(HARM)=0.000 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=47.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-15893.740 grad(E)=0.505 E(BOND)=533.902 E(ANGL)=190.743 | | E(DIHE)=1472.651 E(IMPR)=69.436 E(VDW )=1769.063 E(ELEC)=-19977.854 | | E(HARM)=0.000 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=47.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-15894.121 grad(E)=0.408 E(BOND)=533.807 E(ANGL)=190.983 | | E(DIHE)=1472.756 E(IMPR)=69.473 E(VDW )=1769.447 E(ELEC)=-19978.840 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=47.063 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-15894.125 grad(E)=0.455 E(BOND)=533.806 E(ANGL)=191.019 | | E(DIHE)=1472.769 E(IMPR)=69.503 E(VDW )=1769.495 E(ELEC)=-19978.961 | | E(HARM)=0.000 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=47.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-15894.540 grad(E)=0.318 E(BOND)=533.604 E(ANGL)=191.203 | | E(DIHE)=1472.826 E(IMPR)=69.375 E(VDW )=1769.788 E(ELEC)=-19979.510 | | E(HARM)=0.000 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=46.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-15894.590 grad(E)=0.417 E(BOND)=533.554 E(ANGL)=191.321 | | E(DIHE)=1472.855 E(IMPR)=69.379 E(VDW )=1769.934 E(ELEC)=-19979.773 | | E(HARM)=0.000 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=46.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0004 ----------------------- | Etotal =-15895.020 grad(E)=0.444 E(BOND)=533.398 E(ANGL)=191.176 | | E(DIHE)=1472.792 E(IMPR)=69.379 E(VDW )=1770.264 E(ELEC)=-19980.114 | | E(HARM)=0.000 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=46.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-15895.025 grad(E)=0.492 E(BOND)=533.396 E(ANGL)=191.169 | | E(DIHE)=1472.785 E(IMPR)=69.397 E(VDW )=1770.302 E(ELEC)=-19980.151 | | E(HARM)=0.000 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=46.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-15895.220 grad(E)=0.770 E(BOND)=533.632 E(ANGL)=191.117 | | E(DIHE)=1472.682 E(IMPR)=69.608 E(VDW )=1770.649 E(ELEC)=-19980.915 | | E(HARM)=0.000 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=46.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-15895.305 grad(E)=0.464 E(BOND)=533.523 E(ANGL)=191.121 | | E(DIHE)=1472.718 E(IMPR)=69.424 E(VDW )=1770.524 E(ELEC)=-19980.645 | | E(HARM)=0.000 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=46.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-15895.644 grad(E)=0.335 E(BOND)=533.847 E(ANGL)=191.173 | | E(DIHE)=1472.699 E(IMPR)=69.412 E(VDW )=1770.716 E(ELEC)=-19981.485 | | E(HARM)=0.000 E(CDIH)=1.162 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-15895.694 grad(E)=0.454 E(BOND)=534.069 E(ANGL)=191.228 | | E(DIHE)=1472.689 E(IMPR)=69.473 E(VDW )=1770.827 E(ELEC)=-19981.954 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=46.827 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-15895.973 grad(E)=0.569 E(BOND)=534.499 E(ANGL)=191.312 | | E(DIHE)=1472.628 E(IMPR)=69.544 E(VDW )=1771.147 E(ELEC)=-19983.101 | | E(HARM)=0.000 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=46.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-15895.992 grad(E)=0.445 E(BOND)=534.398 E(ANGL)=191.286 | | E(DIHE)=1472.640 E(IMPR)=69.481 E(VDW )=1771.082 E(ELEC)=-19982.870 | | E(HARM)=0.000 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=46.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-15896.312 grad(E)=0.365 E(BOND)=534.481 E(ANGL)=191.253 | | E(DIHE)=1472.564 E(IMPR)=69.431 E(VDW )=1771.285 E(ELEC)=-19983.374 | | E(HARM)=0.000 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=46.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-15896.316 grad(E)=0.410 E(BOND)=534.503 E(ANGL)=191.255 | | E(DIHE)=1472.554 E(IMPR)=69.445 E(VDW )=1771.314 E(ELEC)=-19983.443 | | E(HARM)=0.000 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=46.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-15896.632 grad(E)=0.356 E(BOND)=534.381 E(ANGL)=191.149 | | E(DIHE)=1472.537 E(IMPR)=69.255 E(VDW )=1771.443 E(ELEC)=-19983.457 | | E(HARM)=0.000 E(CDIH)=1.228 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-15896.638 grad(E)=0.409 E(BOND)=534.373 E(ANGL)=191.139 | | E(DIHE)=1472.534 E(IMPR)=69.249 E(VDW )=1771.465 E(ELEC)=-19983.458 | | E(HARM)=0.000 E(CDIH)=1.230 E(NCS )=0.000 E(NOE )=46.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-15896.984 grad(E)=0.373 E(BOND)=534.195 E(ANGL)=191.002 | | E(DIHE)=1472.591 E(IMPR)=69.192 E(VDW )=1771.572 E(ELEC)=-19983.541 | | E(HARM)=0.000 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=46.827 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-15896.986 grad(E)=0.407 E(BOND)=534.188 E(ANGL)=190.995 | | E(DIHE)=1472.596 E(IMPR)=69.200 E(VDW )=1771.583 E(ELEC)=-19983.549 | | E(HARM)=0.000 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=46.827 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-15897.190 grad(E)=0.695 E(BOND)=534.164 E(ANGL)=191.208 | | E(DIHE)=1472.611 E(IMPR)=69.257 E(VDW )=1771.604 E(ELEC)=-19984.033 | | E(HARM)=0.000 E(CDIH)=1.168 E(NCS )=0.000 E(NOE )=46.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-15897.231 grad(E)=0.479 E(BOND)=534.153 E(ANGL)=191.135 | | E(DIHE)=1472.606 E(IMPR)=69.173 E(VDW )=1771.597 E(ELEC)=-19983.893 | | E(HARM)=0.000 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=46.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-15897.529 grad(E)=0.317 E(BOND)=534.146 E(ANGL)=191.324 | | E(DIHE)=1472.545 E(IMPR)=69.110 E(VDW )=1771.539 E(ELEC)=-19984.222 | | E(HARM)=0.000 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=46.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-15897.544 grad(E)=0.382 E(BOND)=534.161 E(ANGL)=191.388 | | E(DIHE)=1472.529 E(IMPR)=69.129 E(VDW )=1771.524 E(ELEC)=-19984.313 | | E(HARM)=0.000 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=46.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-15897.828 grad(E)=0.275 E(BOND)=534.011 E(ANGL)=191.294 | | E(DIHE)=1472.536 E(IMPR)=69.062 E(VDW )=1771.395 E(ELEC)=-19984.188 | | E(HARM)=0.000 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=46.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-15897.889 grad(E)=0.385 E(BOND)=533.948 E(ANGL)=191.254 | | E(DIHE)=1472.542 E(IMPR)=69.075 E(VDW )=1771.304 E(ELEC)=-19984.096 | | E(HARM)=0.000 E(CDIH)=1.224 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0004 ----------------------- | Etotal =-15898.119 grad(E)=0.586 E(BOND)=533.667 E(ANGL)=190.856 | | E(DIHE)=1472.582 E(IMPR)=69.223 E(VDW )=1771.005 E(ELEC)=-19983.546 | | E(HARM)=0.000 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=46.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-15898.147 grad(E)=0.430 E(BOND)=533.718 E(ANGL)=190.944 | | E(DIHE)=1472.572 E(IMPR)=69.134 E(VDW )=1771.078 E(ELEC)=-19983.684 | | E(HARM)=0.000 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=46.879 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-15898.423 grad(E)=0.347 E(BOND)=533.739 E(ANGL)=190.825 | | E(DIHE)=1472.598 E(IMPR)=69.159 E(VDW )=1770.828 E(ELEC)=-19983.675 | | E(HARM)=0.000 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=46.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-15898.425 grad(E)=0.371 E(BOND)=533.745 E(ANGL)=190.819 | | E(DIHE)=1472.600 E(IMPR)=69.171 E(VDW )=1770.810 E(ELEC)=-19983.674 | | E(HARM)=0.000 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=46.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-15898.682 grad(E)=0.316 E(BOND)=533.982 E(ANGL)=190.963 | | E(DIHE)=1472.577 E(IMPR)=69.174 E(VDW )=1770.577 E(ELEC)=-19984.092 | | E(HARM)=0.000 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=46.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-15898.699 grad(E)=0.401 E(BOND)=534.078 E(ANGL)=191.023 | | E(DIHE)=1472.570 E(IMPR)=69.209 E(VDW )=1770.501 E(ELEC)=-19984.229 | | E(HARM)=0.000 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=46.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-15898.876 grad(E)=0.566 E(BOND)=534.408 E(ANGL)=191.133 | | E(DIHE)=1472.571 E(IMPR)=69.327 E(VDW )=1770.205 E(ELEC)=-19984.696 | | E(HARM)=0.000 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=46.976 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-15898.901 grad(E)=0.405 E(BOND)=534.309 E(ANGL)=191.096 | | E(DIHE)=1472.570 E(IMPR)=69.248 E(VDW )=1770.281 E(ELEC)=-19984.575 | | E(HARM)=0.000 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=46.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-15899.148 grad(E)=0.296 E(BOND)=534.344 E(ANGL)=190.976 | | E(DIHE)=1472.522 E(IMPR)=69.398 E(VDW )=1770.044 E(ELEC)=-19984.605 | | E(HARM)=0.000 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=46.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-15899.160 grad(E)=0.361 E(BOND)=534.367 E(ANGL)=190.951 | | E(DIHE)=1472.509 E(IMPR)=69.472 E(VDW )=1769.979 E(ELEC)=-19984.613 | | E(HARM)=0.000 E(CDIH)=1.184 E(NCS )=0.000 E(NOE )=46.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-15899.435 grad(E)=0.258 E(BOND)=534.205 E(ANGL)=190.872 | | E(DIHE)=1472.462 E(IMPR)=69.471 E(VDW )=1769.721 E(ELEC)=-19984.352 | | E(HARM)=0.000 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=46.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-15899.471 grad(E)=0.343 E(BOND)=534.155 E(ANGL)=190.855 | | E(DIHE)=1472.439 E(IMPR)=69.515 E(VDW )=1769.590 E(ELEC)=-19984.217 | | E(HARM)=0.000 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=46.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.656 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.356 E(NOE)= 6.335 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 1 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 1 of 793 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.029 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.299 E(NOE)= 4.458 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.565 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.215 E(NOE)= 2.319 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.747 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.267 E(NOE)= 3.554 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.656 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.356 E(NOE)= 6.335 ========== spectrum 1 restraint 802 ========== set-i-atoms 58 GLU HN set-j-atoms 58 GLU HG1 58 GLU HG2 R= 4.219 NOE= 0.00 (- 0.00/+ 3.93) Delta= -0.289 E(NOE)= 4.164 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 5 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 5 of 793 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 5 ========== set-i-atoms 29 THR HA set-j-atoms 29 THR HB R= 2.989 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.129 E(NOE)= 0.835 ========== spectrum 1 restraint 22 ========== set-i-atoms 44 LEU HN set-j-atoms 44 LEU HB1 R= 3.512 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.182 E(NOE)= 1.664 ========== spectrum 1 restraint 37 ========== set-i-atoms 3 ASN HN set-j-atoms 3 ASN HB1 R= 3.343 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.173 E(NOE)= 1.497 ========== spectrum 1 restraint 42 ========== set-i-atoms 33 THR HA set-j-atoms 33 THR HB R= 2.992 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.162 E(NOE)= 1.310 ========== spectrum 1 restraint 64 ========== set-i-atoms 30 ASN HN set-j-atoms 30 ASN HB1 R= 3.425 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.155 E(NOE)= 1.205 ========== spectrum 1 restraint 74 ========== set-i-atoms 47 LEU HA set-j-atoms 47 LEU HB1 R= 2.952 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.152 E(NOE)= 1.159 ========== spectrum 1 restraint 82 ========== set-i-atoms 40 HIS HA set-j-atoms 43 ARG HN R= 3.282 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.142 E(NOE)= 1.012 ========== spectrum 1 restraint 84 ========== set-i-atoms 57 ALA HA set-j-atoms 58 GLU HN R= 2.850 NOE= 0.00 (- 0.00/+ 2.74) Delta= -0.110 E(NOE)= 0.605 ========== spectrum 1 restraint 109 ========== set-i-atoms 19 LEU HB1 set-j-atoms 19 LEU HG R= 2.967 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.137 E(NOE)= 0.943 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.029 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.299 E(NOE)= 4.458 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.565 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.215 E(NOE)= 2.319 ========== spectrum 1 restraint 185 ========== set-i-atoms 18 CYS HB1 set-j-atoms 31 LEU HG R= 5.513 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.173 E(NOE)= 1.497 ========== spectrum 1 restraint 208 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG1 R= 3.802 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.132 E(NOE)= 0.868 ========== spectrum 1 restraint 294 ========== set-i-atoms 5 GLU HN set-j-atoms 5 GLU HA R= 2.818 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.108 E(NOE)= 0.583 ========== spectrum 1 restraint 306 ========== set-i-atoms 61 ALA HN set-j-atoms 62 GLY HN R= 3.304 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.134 E(NOE)= 0.901 ========== spectrum 1 restraint 318 ========== set-i-atoms 26 ILE HN set-j-atoms 26 ILE HB R= 3.540 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.120 E(NOE)= 0.721 ========== spectrum 1 restraint 381 ========== set-i-atoms 8 PRO HA set-j-atoms 10 LEU HN R= 4.246 NOE= 0.00 (- 0.00/+ 4.14) Delta= -0.106 E(NOE)= 0.559 ========== spectrum 1 restraint 386 ========== set-i-atoms 24 TYR HN set-j-atoms 24 TYR HB1 R= 3.489 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.159 E(NOE)= 1.266 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.867 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.197 E(NOE)= 1.949 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.747 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.267 E(NOE)= 3.554 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.656 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.356 E(NOE)= 6.335 ========== spectrum 1 restraint 699 ========== set-i-atoms 35 PHE HB1 35 PHE HB2 set-j-atoms 40 HIS HD2 R= 3.725 NOE= 0.00 (- 0.00/+ 3.62) Delta= -0.105 E(NOE)= 0.553 ========== spectrum 1 restraint 742 ========== set-i-atoms 42 LYS HG1 42 LYS HG2 set-j-atoms 44 LEU HN R= 4.805 NOE= 0.00 (- 0.00/+ 4.67) Delta= -0.135 E(NOE)= 0.909 ========== spectrum 1 restraint 802 ========== set-i-atoms 58 GLU HN set-j-atoms 58 GLU HG1 58 GLU HG2 R= 4.219 NOE= 0.00 (- 0.00/+ 3.93) Delta= -0.289 E(NOE)= 4.164 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 24 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 24 of 793 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 24.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.344286E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.652 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.652391 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 21 CB | 21 SG ) 1.734 1.808 -0.074 1.380 250.000 ( 24 N | 24 CA ) 1.397 1.458 -0.061 0.940 250.000 ( 40 CG | 40 CD2 ) 1.303 1.354 -0.051 0.658 250.000 ( 58 N | 58 CA ) 1.398 1.458 -0.060 0.887 250.000 ( 61 C | 62 N ) 1.278 1.329 -0.051 0.660 250.000 ( 68 ZN1 | 34 NE2 ) 1.944 2.000 -0.056 0.775 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.020 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.198570E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 CA | 3 CB | 3 HB1 ) 104.061 109.283 -5.222 0.415 50.000 ( 17 CB | 17 CA | 17 C ) 104.099 110.109 -6.011 2.751 250.000 ( 18 HN | 18 N | 18 CA ) 124.458 119.237 5.222 0.415 50.000 ( 18 N | 18 CA | 18 C ) 104.268 111.140 -6.872 3.596 250.000 ( 21 CA | 21 CB | 21 HB2 ) 119.535 109.283 10.251 1.601 50.000 ( 21 HB2 | 21 CB | 21 SG ) 99.722 107.919 -8.196 1.023 50.000 ( 24 HN | 24 N | 24 CA ) 113.970 119.237 -5.267 0.423 50.000 ( 34 ND1 | 34 CE1 | 34 HE1 ) 133.968 125.838 8.130 1.007 50.000 ( 34 HE1 | 34 CE1 | 34 NE2 ) 116.828 125.838 -9.010 1.237 50.000 ( 35 CA | 35 CB | 35 HB1 ) 104.080 109.283 -5.204 0.412 50.000 ( 40 HB2 | 40 CB | 40 CG ) 98.027 108.120 -10.092 1.551 50.000 ( 40 CG | 40 CD2 | 40 HD2 ) 118.951 126.403 -7.452 0.846 50.000 ( 40 HD2 | 40 CD2 | 40 NE2 ) 134.187 126.436 7.752 0.915 50.000 ( 41 HG1 | 41 CG | 41 HG2 ) 101.672 109.407 -7.735 0.911 50.000 ( 47 CA | 47 CB | 47 HB1 ) 103.493 109.283 -5.791 0.511 50.000 ( 53 CB | 53 OG | 53 HG ) 104.486 109.497 -5.011 0.382 50.000 ( 58 N | 58 CA | 58 C ) 104.098 111.140 -7.041 3.776 250.000 ( 58 CB | 58 CG | 58 HG2 ) 98.833 108.724 -9.891 1.490 50.000 ( 18 SG | 68 ZN1 | 40 NE2 ) 117.248 111.000 6.248 2.973 250.000 ( 21 SG | 68 ZN1 | 40 NE2 ) 100.539 111.000 -10.461 8.335 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.228 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.22778 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 174.241 180.000 5.759 1.010 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -173.798 180.000 -6.202 1.172 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 163.353 180.000 16.647 8.442 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) -174.474 180.000 -5.526 0.930 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 172.691 180.000 7.309 1.627 100.000 0 ( 40 CG | 40 CB | 40 ND1 | 40 CD2 ) -11.573 -0.024 11.550 12.191 300.000 0 ( 40 CD2 | 40 NE2 | 40 CG | 40 HD2 ) -5.272 0.005 5.277 2.544 300.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 169.596 180.000 10.404 3.297 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 173.540 180.000 6.460 1.271 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.275 180.000 -5.725 0.998 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -174.065 180.000 -5.935 1.073 100.000 0 ( 40 CG | 40 CD2 | 40 NE2 | 68 ZN1 ) 173.230 180.000 6.770 4.188 300.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.573 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.57296 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($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 4180 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4180 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 80575 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-2092.795 grad(E)=2.545 E(BOND)=37.137 E(ANGL)=150.237 | | E(DIHE)=294.488 E(IMPR)=69.515 E(VDW )=-207.698 E(ELEC)=-2484.665 | | E(HARM)=0.000 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=46.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4180 ASSFIL: file /u/lytle/bc019267/9valid/c108a/refined_input/refined_2.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= 4180 current= 0 HEAP: maximum use= 2265439 current use= 822672 X-PLOR: total CPU time= 711.5500 s X-PLOR: entry time at 23:04:33 23-Mar-05 X-PLOR: exit time at 23:16:37 23-Mar-05